Daily Papers

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Machine learning force fields (MLFF) have been proposed to accelerate molecular dynamics (MD) simulation, which finds widespread applications in chemistry and biomedical research. Even for the most data-efficient MLFFs, reaching chemical accuracy can require hundreds of frames of force and energy labels generated by expensive quantum mechanical algorithms, which may scale as O(n^3) to O(n^7), with n proportional to the number of basis functions. To address this issue, we propose a multi-stage computational framework -- ASTEROID, which lowers the data cost of MLFFs by leveraging a combination of cheap inaccurate data and expensive accurate data. The motivation behind ASTEROID is that inaccurate data, though incurring large bias, can help capture the sophisticated structures of the underlying force field. Therefore, we first train a MLFF model on a large amount of inaccurate training data, employing a bias-aware loss function to prevent the model from overfitting tahe potential bias of this data. We then fine-tune the obtained model using a small amount of accurate training data, which preserves the knowledge learned from the inaccurate training data while significantly improving the model's accuracy. Moreover, we propose a variant of ASTEROID based on score matching for the setting where the inaccurate training data are unlabeled. Extensive experiments on MD datasets and downstream tasks validate the efficacy of ASTEROID. Our code and data are available at https://github.com/abukharin3/asteroid.

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials. We demonstrate the power of the MACE-MP-0 model -- and its qualitative and at times quantitative accuracy -- on a diverse set problems in the physical sciences, including the properties of solids, liquids, gases, and chemical reactions. The model can be applied out of the box and as a starting or "foundation model" for any atomistic system of interest and is thus a step towards democratising the revolution of ML force fields by lowering the barriers to entry.

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided drug design. Here, we introduce a generalized and extensible machine-learned MM force field, espaloma-0.3, and an end-to-end differentiable framework using graph neural networks to overcome the limitations of traditional rule-based methods. Trained in a single GPU-day to fit a large and diverse quantum chemical dataset of over 1.1M energy and force calculations, espaloma-0.3 reproduces quantum chemical energetic properties of chemical domains highly relevant to drug discovery, including small molecules, peptides, and nucleic acids. Moreover, this force field maintains the quantum chemical energy-minimized geometries of small molecules and preserves the condensed phase properties of peptides, self-consistently parametrizing proteins and ligands to produce stable simulations leading to highly accurate predictions of binding free energies. This methodology demonstrates significant promise as a path forward for systematically building more accurate force fields that are easily extensible to new chemical domains of interest.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forward in the shift from conventional force fields to neural network-based potentials. The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. This transformation is achieved through a modular design approach, encouraging customized applications within the scientific community. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2-fold to 10-fold over previous iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and the smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at https://github.com/torchmd/torchmd-net.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using other approaches in terms of accuracy. However, most MPNNs suffer from high computational cost and poor scalability. We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network. In this work, we introduce MACE, a new equivariant MPNN model that uses higher body order messages. In particular, we show that using four-body messages reduces the required number of message passing iterations to just two, resulting in a fast and highly parallelizable model, reaching or exceeding state-of-the-art accuracy on the rMD17, 3BPA, and AcAc benchmark tasks. We also demonstrate that using higher order messages leads to an improved steepness of the learning curves.

We introduce Meta MLGym and MLGym-Bench, a new framework and benchmark for evaluating and developing LLM agents on AI research tasks. This is the first Gym environment for machine learning (ML) tasks, enabling research on reinforcement learning (RL) algorithms for training such agents. MLGym-bench consists of 13 diverse and open-ended AI research tasks from diverse domains such as computer vision, natural language processing, reinforcement learning, and game theory. Solving these tasks requires real-world AI research skills such as generating new ideas and hypotheses, creating and processing data, implementing ML methods, training models, running experiments, analyzing the results, and iterating through this process to improve on a given task. We evaluate a number of frontier large language models (LLMs) on our benchmarks such as Claude-3.5-Sonnet, Llama-3.1 405B, GPT-4o, o1-preview, and Gemini-1.5 Pro. Our MLGym framework makes it easy to add new tasks, integrate and evaluate models or agents, generate synthetic data at scale, as well as develop new learning algorithms for training agents on AI research tasks. We find that current frontier models can improve on the given baselines, usually by finding better hyperparameters, but do not generate novel hypotheses, algorithms, architectures, or substantial improvements. We open-source our framework and benchmark to facilitate future research in advancing the AI research capabilities of LLM agents.

Machine learning research, crucial for technological advancements and innovation, often faces significant challenges due to its inherent complexity, slow pace of experimentation, and the necessity for specialized expertise. Motivated by this, we present a new systematic framework, autonomous Machine Learning Research with large language models (MLR-Copilot), designed to enhance machine learning research productivity through the automatic generation and implementation of research ideas using Large Language Model (LLM) agents. The framework consists of three phases: research idea generation, experiment implementation, and implementation execution. First, existing research papers are used to generate hypotheses and experimental plans vis IdeaAgent powered by LLMs. Next, the implementation generation phase translates these plans into executables with ExperimentAgent. This phase leverages retrieved prototype code and optionally retrieves candidate models and data. Finally, the execution phase, also managed by ExperimentAgent, involves running experiments with mechanisms for human feedback and iterative debugging to enhance the likelihood of achieving executable research outcomes. We evaluate our framework on five machine learning research tasks and the experimental results show the framework's potential to facilitate the research progress and innovations.

Image content safety has become a significant challenge with the rise of visual media on online platforms. Meanwhile, in the age of AI-generated content (AIGC), many image generation models are capable of producing harmful content, such as images containing sexual or violent material. Thus, it becomes crucial to identify such unsafe images based on established safety rules. Pre-trained Multimodal Large Language Models (MLLMs) offer potential in this regard, given their strong pattern recognition abilities. Existing approaches typically fine-tune MLLMs with human-labeled datasets, which however brings a series of drawbacks. First, relying on human annotators to label data following intricate and detailed guidelines is both expensive and labor-intensive. Furthermore, users of safety judgment systems may need to frequently update safety rules, making fine-tuning on human-based annotation more challenging. This raises the research question: Can we detect unsafe images by querying MLLMs in a zero-shot setting using a predefined safety constitution (a set of safety rules)? Our research showed that simply querying pre-trained MLLMs does not yield satisfactory results. This lack of effectiveness stems from factors such as the subjectivity of safety rules, the complexity of lengthy constitutions, and the inherent biases in the models. To address these challenges, we propose a MLLM-based method includes objectifying safety rules, assessing the relevance between rules and images, making quick judgments based on debiased token probabilities with logically complete yet simplified precondition chains for safety rules, and conducting more in-depth reasoning with cascaded chain-of-thought processes if necessary. Experiment results demonstrate that our method is highly effective for zero-shot image safety judgment tasks.

The field of machine learning (ML) has gained widespread adoption, leading to a significant demand for adapting ML to specific scenarios, which is yet expensive and non-trivial. The predominant approaches towards the automation of solving ML tasks (e.g., AutoML) are often time consuming and hard to understand for human developers. In contrast, though human engineers have the incredible ability to understand tasks and reason about solutions, their experience and knowledge are often sparse and difficult to utilize by quantitative approaches. In this paper, we aim to bridge the gap between machine intelligence and human knowledge by introducing a novel framework MLCopilot, which leverages the state-of-the-art LLMs to develop ML solutions for novel tasks. We showcase the possibility of extending the capability of LLMs to comprehend structured inputs and perform thorough reasoning for solving novel ML tasks. And we find that, after some dedicated design, the LLM can (i) observe from the existing experiences of ML tasks and (ii) reason effectively to deliver promising results for new tasks. The solution generated can be used directly to achieve high levels of competitiveness.

Artificial intelligence (AI), and especially its sub-field of Machine Learning (ML), are impacting the daily lives of everyone with their ubiquitous applications. In recent years, AI researchers and practitioners have introduced principles and guidelines to build systems that make reliable and trustworthy decisions. From a practical perspective, conventional ML systems process historical data to extract the features that are consequently used to train ML models that perform the desired task. However, in practice, a fundamental challenge arises when the system needs to be operationalized and deployed to evolve and operate in real-life environments continuously. To address this challenge, Machine Learning Operations (MLOps) have emerged as a potential recipe for standardizing ML solutions in deployment. Although MLOps demonstrated great success in streamlining ML processes, thoroughly defining the specifications of robust MLOps approaches remains of great interest to researchers and practitioners. In this paper, we provide a comprehensive overview of the trustworthiness property of MLOps systems. Specifically, we highlight technical practices to achieve robust MLOps systems. In addition, we survey the existing research approaches that address the robustness aspects of ML systems in production. We also review the tools and software available to build MLOps systems and summarize their support to handle the robustness aspects. Finally, we present the open challenges and propose possible future directions and opportunities within this emerging field. The aim of this paper is to provide researchers and practitioners working on practical AI applications with a comprehensive view to adopt robust ML solutions in production environments.

Data-driven modeling based on machine learning (ML) is showing enormous potential for weather forecasting. Rapid progress has been made with impressive results for some applications. The uptake of ML methods could be a game-changer for the incremental progress in traditional numerical weather prediction (NWP) known as the 'quiet revolution' of weather forecasting. The computational cost of running a forecast with standard NWP systems greatly hinders the improvements that can be made from increasing model resolution and ensemble sizes. An emerging new generation of ML models, developed using high-quality reanalysis datasets like ERA5 for training, allow forecasts that require much lower computational costs and that are highly-competitive in terms of accuracy. Here, we compare for the first time ML-generated forecasts with standard NWP-based forecasts in an operational-like context, initialized from the same initial conditions. Focusing on deterministic forecasts, we apply common forecast verification tools to assess to what extent a data-driven forecast produced with one of the recently developed ML models (PanguWeather) matches the quality and attributes of a forecast from one of the leading global NWP systems (the ECMWF IFS). The results are very promising, with comparable skill for both global metrics and extreme events, when verified against both the operational analysis and synoptic observations. Increasing forecast smoothness and bias drift with forecast lead time are identified as current drawbacks of ML-based forecasts. A new NWP paradigm is emerging relying on inference from ML models and state-of-the-art analysis and reanalysis datasets for forecast initialization and model training.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Mixed Integer Linear Programming (MILP) is essential for modeling complex decision-making problems but faces challenges in computational tractability and requires expert formulation. Current deep learning approaches for MILP focus on specific problem classes and do not generalize to unseen classes. To address this shortcoming, we take a foundation model training approach, where we train a single deep learning model on a diverse set of MILP problems to generalize across problem classes. As existing datasets for MILP lack diversity and volume, we introduce MILP-Evolve, a novel LLM-based evolutionary framework that is capable of generating a large set of diverse MILP classes with an unlimited amount of instances. We study our methodology on three key learning tasks that capture diverse aspects of MILP: (1) integrality gap prediction, (2) learning to branch, and (3) a new task of aligning MILP instances with natural language descriptions. Our empirical results show that models trained on the data generated by MILP-Evolve achieve significant improvements on unseen problems, including MIPLIB benchmarks. Our work highlights the potential of moving towards a foundation model approach for MILP that can generalize to a broad range of MILP applications. Our code and data are publicly available at https://github.com/microsoft/OptiGuide.

Multimodal Large Language Models (MLLMs) have gained significant attention recently, showing remarkable potential in artificial general intelligence. However, assessing the utility of MLLMs presents considerable challenges, primarily due to the absence of multimodal benchmarks that align with human preferences. Drawing inspiration from the concept of LLM-as-a-Judge within LLMs, this paper introduces a novel benchmark, termed MLLM-as-a-Judge, to assess the ability of MLLMs in assisting judges across diverse modalities, encompassing three distinct tasks: Scoring Evaluation, Pair Comparison, and Batch Ranking. Our study reveals that, while MLLMs demonstrate remarkable human-like discernment in Pair Comparison, there is a significant divergence from human preferences in Scoring Evaluation and Batch Ranking. Furthermore, a closer examination reveals persistent challenges in the judgment capacities of LLMs, including diverse biases, hallucinatory responses, and inconsistencies in judgment, even in advanced models such as GPT-4V. These findings emphasize the pressing need for enhancements and further research efforts to be undertaken before regarding MLLMs as fully reliable evaluators. In light of this, we advocate for additional efforts dedicated to supporting the continuous development within the domain of MLLM functioning as judges. The code and dataset are publicly available at our project homepage: https://mllm-judge.github.io/.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Weather radar is the primary tool used by forecasters to detect and warn for tornadoes in near-real time. In order to assist forecasters in warning the public, several algorithms have been developed to automatically detect tornadic signatures in weather radar observations. Recently, Machine Learning (ML) algorithms, which learn directly from large amounts of labeled data, have been shown to be highly effective for this purpose. Since tornadoes are extremely rare events within the corpus of all available radar observations, the selection and design of training datasets for ML applications is critical for the performance, robustness, and ultimate acceptance of ML algorithms. This study introduces a new benchmark dataset, TorNet to support development of ML algorithms in tornado detection and prediction. TorNet contains full-resolution, polarimetric, Level-II WSR-88D data sampled from 10 years of reported storm events. A number of ML baselines for tornado detection are developed and compared, including a novel deep learning (DL) architecture capable of processing raw radar imagery without the need for manual feature extraction required for existing ML algorithms. Despite not benefiting from manual feature engineering or other preprocessing, the DL model shows increased detection performance compared to non-DL and operational baselines. The TorNet dataset, as well as source code and model weights of the DL baseline trained in this work, are made freely available.

Applying DevOps practices to machine learning system is termed as MLOps and machine learning systems evolve on new data unlike traditional systems on requirements. The objective of MLOps is to establish a connection between different open-source tools to construct a pipeline that can automatically perform steps to construct a dataset, train the machine learning model and deploy the model to the production as well as store different versions of model and dataset. Benefits of MLOps is to make sure the fast delivery of the new trained models to the production to have accurate results. Furthermore, MLOps practice impacts the overall quality of the software products and is completely dependent on open-source tools and selection of relevant open-source tools is considered as challenged while a generalized method to select an appropriate open-source tools is desirable. In this paper, we present a framework for recommendation system that processes the contextual information (e.g., nature of data, type of the data) of the machine learning project and recommends a relevant toolchain (tech-stack) for the operationalization of machine learning systems. To check the applicability of the proposed framework, four different approaches i.e., rule-based, random forest, decision trees and k-nearest neighbors were investigated where precision, recall and f-score is measured, the random forest out classed other approaches with highest f-score value of 0.66.

Meta-learning enables algorithms to quickly learn a newly encountered task with just a few labeled examples by transferring previously learned knowledge. However, the bottleneck of current meta-learning algorithms is the requirement of a large number of meta-training tasks, which may not be accessible in real-world scenarios. To address the challenge that available tasks may not densely sample the space of tasks, we propose to augment the task set through interpolation. By meta-learning with task interpolation (MLTI), our approach effectively generates additional tasks by randomly sampling a pair of tasks and interpolating the corresponding features and labels. Under both gradient-based and metric-based meta-learning settings, our theoretical analysis shows MLTI corresponds to a data-adaptive meta-regularization and further improves the generalization. Empirically, in our experiments on eight datasets from diverse domains including image recognition, pose prediction, molecule property prediction, and medical image classification, we find that the proposed general MLTI framework is compatible with representative meta-learning algorithms and consistently outperforms other state-of-the-art strategies.

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

We explore adapting foundation models (FMs) from the computer vision domain to geoscience. FMs, large neural networks trained on massive datasets, excel in diverse tasks with remarkable adaptability and generality. However, geoscience faces challenges like lacking curated training datasets and high computational costs for developing specialized FMs. This study considers adapting FMs from computer vision to geoscience, analyzing their scale, adaptability, and generality for geoscientific data analysis. We introduce a workflow that leverages existing computer vision FMs, fine-tuning them for geoscientific tasks, reducing development costs while enhancing accuracy. Through experiments, we demonstrate this workflow's effectiveness in broad applications to process and interpret geoscientific data of lunar images, seismic data, DAS arrays and so on. Our findings introduce advanced ML techniques to geoscience, proving the feasibility and advantages of cross-domain FMs adaptation, driving further advancements in geoscientific data analysis and offering valuable insights for FMs applications in other scientific domains.

Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we validate relative binding free energy (RBFE) accuracy using neural network potentials (NNPs) for the ligands. We utilize a novel NNP model, AceForce 1.0, based on the TensorNet architecture for small molecules that broadens the applicability to diverse drug-like compounds, including all important chemical elements and supporting charged molecules. Using established benchmarks, we show overall improved accuracy and correlation in binding affinity predictions compared with GAFF2 for molecular mechanics and ANI2-x for NNPs. Slightly less accuracy but comparable correlations with OPLS4. We also show that we can run the NNP simulations at 2 fs timestep, at least two times larger than previous NNP models, providing significant speed gains. The results show promise for further evolutions of free energy calculations using NNPs while demonstrating its practical use already with the current generation. The code and NNP model are publicly available for research use.

Automated machine learning (AutoML) seeks to build ML models with minimal human effort. While considerable research has been conducted in the area of AutoML in general, aiming to take humans out of the loop when building artificial intelligence (AI) applications, scant literature has focused on how AutoML works well in open-environment scenarios such as the process of training and updating large models, industrial supply chains or the industrial metaverse, where people often face open-loop problems during the search process: they must continuously collect data, update data and models, satisfy the requirements of the development and deployment environment, support massive devices, modify evaluation metrics, etc. Addressing the open-environment issue with pure data-driven approaches requires considerable data, computing resources, and effort from dedicated data engineers, making current AutoML systems and platforms inefficient and computationally intractable. Human-computer interaction is a practical and feasible way to tackle the problem of open-environment AI. In this paper, we introduce OmniForce, a human-centered AutoML (HAML) system that yields both human-assisted ML and ML-assisted human techniques, to put an AutoML system into practice and build adaptive AI in open-environment scenarios. Specifically, we present OmniForce in terms of ML version management; pipeline-driven development and deployment collaborations; a flexible search strategy framework; and widely provisioned and crowdsourced application algorithms, including large models. Furthermore, the (large) models constructed by OmniForce can be automatically turned into remote services in a few minutes; this process is dubbed model as a service (MaaS). Experimental results obtained in multiple search spaces and real-world use cases demonstrate the efficacy and efficiency of OmniForce.

We present CodeReef - an open platform to share all the components necessary to enable cross-platform MLOps (MLSysOps), i.e. automating the deployment of ML models across diverse systems in the most efficient way. We also introduce the CodeReef solution - a way to package and share models as non-virtualized, portable, customizable and reproducible archive files. Such ML packages include JSON meta description of models with all dependencies, Python APIs, CLI actions and portable workflows necessary to automatically build, benchmark, test and customize models across diverse platforms, AI frameworks, libraries, compilers and datasets. We demonstrate several CodeReef solutions to automatically build, run and measure object detection based on SSD-Mobilenets, TensorFlow and COCO dataset from the latest MLPerf inference benchmark across a wide range of platforms from Raspberry Pi, Android phones and IoT devices to data centers. Our long-term goal is to help researchers share their new techniques as production-ready packages along with research papers to participate in collaborative and reproducible benchmarking, compare the different ML/software/hardware stacks and select the most efficient ones on a Pareto frontier using online CodeReef dashboards.

Neural networks are sensitive to hyper-parameter and architecture choices. Automated Machine Learning (AutoML) is a promising paradigm for automating these choices. Current ML software libraries, however, are quite limited in handling the dynamic interactions among the components of AutoML. For example, efficientNAS algorithms, such as ENAS and DARTS, typically require an implementation coupling between the search space and search algorithm, the two key components in AutoML. Furthermore, implementing a complex search flow, such as searching architectures within a loop of searching hardware configurations, is difficult. To summarize, changing the search space, search algorithm, or search flow in current ML libraries usually requires a significant change in the program logic. In this paper, we introduce a new way of programming AutoML based on symbolic programming. Under this paradigm, ML programs are mutable, thus can be manipulated easily by another program. As a result, AutoML can be reformulated as an automated process of symbolic manipulation. With this formulation, we decouple the triangle of the search algorithm, the search space and the child program. This decoupling makes it easy to change the search space and search algorithm (without and with weight sharing), as well as to add search capabilities to existing code and implement complex search flows. We then introduce PyGlove, a new Python library that implements this paradigm. Through case studies on ImageNet and NAS-Bench-101, we show that with PyGlove users can easily convert a static program into a search space, quickly iterate on the search spaces and search algorithms, and craft complex search flows to achieve better results.

As a prominent direction of Artificial General Intelligence (AGI), Multimodal Large Language Models (MLLMs) have garnered increased attention from both industry and academia. Building upon pre-trained LLMs, this family of models further develops multimodal perception and reasoning capabilities that are impressive, such as writing code given a flow chart or creating stories based on an image. In the development process, evaluation is critical since it provides intuitive feedback and guidance on improving models. Distinct from the traditional train-eval-test paradigm that only favors a single task like image classification, the versatility of MLLMs has spurred the rise of various new benchmarks and evaluation methods. In this paper, we aim to present a comprehensive survey of MLLM evaluation, discussing four key aspects: 1) the summarised benchmarks types divided by the evaluation capabilities, including foundation capabilities, model self-analysis, and extented applications; 2) the typical process of benchmark counstruction, consisting of data collection, annotation, and precautions; 3) the systematic evaluation manner composed of judge, metric, and toolkit; 4) the outlook for the next benchmark. This work aims to offer researchers an easy grasp of how to effectively evaluate MLLMs according to different needs and to inspire better evaluation methods, thereby driving the progress of MLLM research.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.

The rapid evolution of Multimodal Large Language Models (MLLMs) has brought substantial advancements in artificial intelligence, significantly enhancing the capability to understand and generate multimodal content. While prior studies have largely concentrated on model architectures and training methodologies, a thorough analysis of the benchmarks used for evaluating these models remains underexplored. This survey addresses this gap by systematically reviewing 211 benchmarks that assess MLLMs across four core domains: understanding, reasoning, generation, and application. We provide a detailed analysis of task designs, evaluation metrics, and dataset constructions, across diverse modalities. We hope that this survey will contribute to the ongoing advancement of MLLM research by offering a comprehensive overview of benchmarking practices and identifying promising directions for future work. An associated GitHub repository collecting the latest papers is available.

Despite notable advancements in Multimodal Large Language Models (MLLMs), most state-of-the-art models have not undergone thorough alignment with human preferences. This gap exists because current alignment research has primarily achieved progress in specific areas (e.g., hallucination reduction), while the broader question of whether aligning models with human preferences can systematically enhance MLLM capability remains largely unexplored. To this end, we introduce MM-RLHF, a dataset containing 120k fine-grained, human-annotated preference comparison pairs. This dataset represents a substantial advancement over existing resources, offering superior size, diversity, annotation granularity, and quality. Leveraging this dataset, we propose several key innovations to improve both the quality of reward models and the efficiency of alignment algorithms. Notably, we introduce a Critique-Based Reward Model, which generates critiques of model outputs before assigning scores, offering enhanced interpretability and more informative feedback compared to traditional scalar reward mechanisms. Additionally, we propose Dynamic Reward Scaling, a method that adjusts the loss weight of each sample according to the reward signal, thereby optimizing the use of high-quality comparison pairs. Our approach is rigorously evaluated across 10 distinct dimensions and 27 benchmarks, with results demonstrating significant and consistent improvements in model performance. Specifically, fine-tuning LLaVA-ov-7B with MM-RLHF and our alignment algorithm leads to a 19.5% increase in conversational abilities and a 60% improvement in safety. We have open-sourced the preference dataset, reward model, training and evaluation code, as well as reward modeling and safety benchmarks. For more details, please visit our project page: https://mm-rlhf.github.io.

Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

ML-based computer vision models are promising tools for supporting emergency management operations following natural disasters. Arial photographs taken from small manned and unmanned aircraft can be available soon after a disaster and provide valuable information from multiple perspectives for situational awareness and damage assessment applications. However, emergency managers often face challenges finding the most relevant photos among the tens of thousands that may be taken after an incident. While ML-based solutions could enable more effective use of aerial photographs, there is still a lack of training data for imagery of this type from multiple perspectives and for multiple hazard types. To address this, we present the LADI v2 (Low Altitude Disaster Imagery version 2) dataset, a curated set of about 10,000 disaster images captured in the United States by the Civil Air Patrol (CAP) in response to federally-declared emergencies (2015-2023) and annotated for multi-label classification by trained CAP volunteers. We also provide two pretrained baseline classifiers and compare their performance to state-of-the-art vision-language models in multi-label classification. The data and code are released publicly to support the development of computer vision models for emergency management research and applications.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. These models not only excel in traditional vision-language tasks but also demonstrate impressive performance in contemporary multi-modal benchmarks. Although many of these benchmarks attempt to holistically evaluate MLLMs, they typically concentrate on basic reasoning tasks, often yielding only simple yes/no or multi-choice responses. These methods naturally lead to confusion and difficulties in conclusively determining the reasoning capabilities of MLLMs. To mitigate this issue, we manually curate a benchmark dataset specifically designed for MLLMs, with a focus on complex reasoning tasks. Our benchmark comprises three key reasoning categories: deductive, abductive, and analogical reasoning. The queries in our dataset are intentionally constructed to engage the reasoning capabilities of MLLMs in the process of generating answers. For a fair comparison across various MLLMs, we incorporate intermediate reasoning steps into our evaluation criteria. In instances where an MLLM is unable to produce a definitive answer, its reasoning ability is evaluated by requesting intermediate reasoning steps. If these steps align with our manual annotations, appropriate scores are assigned. This evaluation scheme resembles methods commonly used in human assessments, such as exams or assignments, and represents what we consider a more effective assessment technique compared with existing benchmarks. We evaluate a selection of representative MLLMs using this rigorously developed open-ended multi-step elaborate reasoning benchmark, designed to challenge and accurately measure their reasoning capabilities. The code and data will be released at https://core-mm.github.io/

We introduce MLE-bench, a benchmark for measuring how well AI agents perform at machine learning engineering. To this end, we curate 75 ML engineering-related competitions from Kaggle, creating a diverse set of challenging tasks that test real-world ML engineering skills such as training models, preparing datasets, and running experiments. We establish human baselines for each competition using Kaggle's publicly available leaderboards. We use open-source agent scaffolds to evaluate several frontier language models on our benchmark, finding that the best-performing setup--OpenAI's o1-preview with AIDE scaffolding--achieves at least the level of a Kaggle bronze medal in 16.9% of competitions. In addition to our main results, we investigate various forms of resource scaling for AI agents and the impact of contamination from pre-training. We open-source our benchmark code (github.com/openai/mle-bench/) to facilitate future research in understanding the ML engineering capabilities of AI agents.

Detecting deepfakes has become an important task. Most existing detection methods provide only real/fake predictions without offering human-comprehensible explanations. Recent studies leveraging MLLMs for deepfake detection have shown improvements in explainability. However, the performance of pre-trained MLLMs (e.g., LLaVA) remains limited due to a lack of understanding of their capabilities for this task and strategies to enhance them. In this work, we empirically assess the strengths and weaknesses of MLLMs specifically in deepfake detection via forgery features analysis. Building on these assessments, we propose a novel framework called {X}^2-DFD, consisting of three core modules. The first module, Model Feature Assessment (MFA), measures the detection capabilities of forgery features intrinsic to MLLMs, and gives a descending ranking of these features. The second module, Strong Feature Strengthening (SFS), enhances the detection and explanation capabilities by fine-tuning the MLLM on a dataset constructed based on the top-ranked features. The third module, Weak Feature Supplementing (WFS), improves the fine-tuned MLLM's capabilities on lower-ranked features by integrating external dedicated deepfake detectors. To verify the effectiveness of this framework, we further present a practical implementation, where an automated forgery features generation, evaluation, and ranking procedure is designed for MFA module; an automated generation procedure of the fine-tuning dataset containing real and fake images with explanations based on top-ranked features is developed for SFS model; an external conventional deepfake detector focusing on blending artifact, which corresponds to a low detection capability in the pre-trained MLLM, is integrated for WFS module. Experiments show that our approach enhances both detection and explanation performance.

In this work, we aim to develop an MLLM that understands and solves questions by learning to create each intermediate step of the reasoning involved till the final answer. To this end, we propose Collective Monte Carlo Tree Search (CoMCTS), a new learning-to-reason method for MLLMs, which introduces the concept of collective learning into ``tree search'' for effective and efficient reasoning-path searching and learning. The core idea of CoMCTS is to leverage collective knowledge from multiple models to collaboratively conjecture, search and identify effective reasoning paths toward correct answers via four iterative operations including Expansion, Simulation and Error Positioning, Backpropagation, and Selection. Using CoMCTS, we construct Mulberry-260k, a multimodal dataset with a tree of rich, explicit and well-defined reasoning nodes for each question. With Mulberry-260k, we perform collective SFT to train our model, Mulberry, a series of MLLMs with o1-like step-by-step Reasoning and Reflection capabilities. Extensive experiments demonstrate the superiority of our proposed methods on various benchmarks. Code will be available at https://github.com/HJYao00/Mulberry

Expanding the long-context capabilities of Multi-modal Large Language Models~(MLLMs) is crucial for video understanding, high-resolution image understanding, and multi-modal agents. This involves a series of systematic optimizations, including model architecture, data construction and training strategy, particularly addressing challenges such as degraded performance with more images and high computational costs. In this paper, we adapt the model architecture to a hybrid of Mamba and Transformer blocks, approach data construction with both temporal and spatial dependencies among multiple images and employ a progressive training strategy. The released model LongLLaVA~(Long-Context Large Language and Vision Assistant) is the first hybrid MLLM, which achieved a better balance between efficiency and effectiveness. LongLLaVA not only achieves competitive results across various benchmarks, but also maintains high throughput and low memory consumption. Especially, it could process nearly a thousand images on a single A100 80GB GPU, showing promising application prospects for a wide range of tasks.

Powered by remarkable advancements in Large Language Models (LLMs), Multimodal Large Language Models (MLLMs) demonstrate impressive capabilities in manifold tasks. However, the practical application scenarios of MLLMs are intricate, exposing them to potential malicious instructions and thereby posing safety risks. While current benchmarks do incorporate certain safety considerations, they often lack comprehensive coverage and fail to exhibit the necessary rigor and robustness. For instance, the common practice of employing GPT-4V as both the evaluator and a model to be evaluated lacks credibility, as it tends to exhibit a bias toward its own responses. In this paper, we present MLLMGuard, a multidimensional safety evaluation suite for MLLMs, including a bilingual image-text evaluation dataset, inference utilities, and a lightweight evaluator. MLLMGuard's assessment comprehensively covers two languages (English and Chinese) and five important safety dimensions (Privacy, Bias, Toxicity, Truthfulness, and Legality), each with corresponding rich subtasks. Focusing on these dimensions, our evaluation dataset is primarily sourced from platforms such as social media, and it integrates text-based and image-based red teaming techniques with meticulous annotation by human experts. This can prevent inaccurate evaluation caused by data leakage when using open-source datasets and ensures the quality and challenging nature of our benchmark. Additionally, a fully automated lightweight evaluator termed GuardRank is developed, which achieves significantly higher evaluation accuracy than GPT-4. Our evaluation results across 13 advanced models indicate that MLLMs still have a substantial journey ahead before they can be considered safe and responsible.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

The success of Large Language Models (LLM) has led researchers to explore Multimodal Large Language Models (MLLM) for unified visual and linguistic understanding. However, the increasing model size and computational complexity of MLLM limit their use in resource-constrained environments. Small-scale MLLM (s-MLLM) aims to retain the capabilities of the large-scale model (l-MLLM) while reducing computational demands, but resulting in a significant decline in performance. To address the aforementioned issues, we propose a novel LLaVA-KD framework to transfer knowledge from l-MLLM to s-MLLM. Specifically, we introduce Multimodal Distillation (MDist) to minimize the divergence between the visual-textual output distributions of l-MLLM and s-MLLM, and Relation Distillation (RDist) to transfer l-MLLM's ability to model correlations between visual features. Additionally, we propose a three-stage training scheme to fully exploit the potential of s-MLLM: 1) Distilled Pre-Training to align visual-textual representations, 2) Supervised Fine-Tuning to equip the model with multimodal understanding, and 3) Distilled Fine-Tuning to further transfer l-MLLM capabilities. Our approach significantly improves performance without altering the small model's architecture. Extensive experiments and ablation studies validate the effectiveness of each proposed component. Code will be available at https://github.com/caiyuxuan1120/LLaVA-KD.

We present MM1.5, a new family of multimodal large language models (MLLMs) designed to enhance capabilities in text-rich image understanding, visual referring and grounding, and multi-image reasoning. Building upon the MM1 architecture, MM1.5 adopts a data-centric approach to model training, systematically exploring the impact of diverse data mixtures across the entire model training lifecycle. This includes high-quality OCR data and synthetic captions for continual pre-training, as well as an optimized visual instruction-tuning data mixture for supervised fine-tuning. Our models range from 1B to 30B parameters, encompassing both dense and mixture-of-experts (MoE) variants, and demonstrate that careful data curation and training strategies can yield strong performance even at small scales (1B and 3B). Additionally, we introduce two specialized variants: MM1.5-Video, designed for video understanding, and MM1.5-UI, tailored for mobile UI understanding. Through extensive empirical studies and ablations, we provide detailed insights into the training processes and decisions that inform our final designs, offering valuable guidance for future research in MLLM development.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

Large language models have shown promising performance in code generation benchmarks. However, a considerable divide exists between these benchmark achievements and their practical applicability, primarily attributed to real-world programming's reliance on pre-existing libraries. Instead of evaluating LLMs to code from scratch, this work aims to propose a new evaluation setup where LLMs use open-source libraries to finish machine learning tasks. Therefore, we propose ML-Bench, an expansive benchmark developed to assess the effectiveness of LLMs in leveraging existing functions in open-source libraries. Consisting of 10044 samples spanning 130 tasks over 14 notable machine learning GitHub repositories. In this setting, given a specific machine learning task instruction and the accompanying README in a codebase, an LLM is tasked to generate code to accomplish the task. This necessitates the comprehension of long and language-code interleaved documents, as well as the understanding of complex cross-file code structures, introducing new challenges. Notably, while GPT-4 exhibits remarkable improvement over other LLMs, it manages to accomplish only 39.73\% of the tasks, leaving a huge space for improvement. We address these challenges by proposing ML-Agent, designed to effectively navigate the codebase, locate documentation, retrieve code, and generate executable code. Empirical results demonstrate that ML-Agent, built upon GPT-4, results in further improvements. Code, data, and models are available at https://ml-bench.github.io/.

As multi-modal large language models (MLLMs) frequently exhibit errors when solving scientific problems, evaluating the validity of their reasoning processes is critical for ensuring reliability and uncovering fine-grained model weaknesses. Since human evaluation is laborious and costly, prompting MLLMs as automated process judges has become a common practice. However, the reliability of these model-based judges remains uncertain. To address this, we introduce ProJudgeBench, the first comprehensive benchmark specifically designed for evaluating abilities of MLLM-based process judges. ProJudgeBench comprises 2,400 test cases and 50,118 step-level labels, spanning four scientific disciplines with diverse difficulty levels and multi-modal content. In ProJudgeBench, each step is meticulously annotated by human experts for correctness, error type, and explanation, enabling a systematic evaluation of judges' capabilities to detect, classify and diagnose errors. Evaluation on ProJudgeBench reveals a significant performance gap between open-source and proprietary models. To bridge this gap, we further propose ProJudge-173k, a large-scale instruction-tuning dataset, and a Dynamic Dual-Phase fine-tuning strategy that encourages models to explicitly reason through problem-solving before assessing solutions. Both contributions significantly enhance the process evaluation capabilities of open-source models. All the resources will be released to foster future research of reliable multi-modal process evaluation.

Despite the great advance of Multimodal Large Language Models (MLLMs) in both instruction dataset building and benchmarking, the independence of training and evaluation makes current MLLMs hard to further improve their capability under the guidance of evaluation results with a relatively low human cost. In this paper, we propose MLLM-DataEngine, a novel closed-loop system that bridges data generation, model training, and evaluation. Within each loop iteration, the MLLM-DataEngine first analyze the weakness of the model based on the evaluation results, then generate a proper incremental dataset for the next training iteration and enhance the model capability iteratively. Compared with previous data collection methods which are separate from the benchmarking, the data generated by MLLM-DataEngine shows better targeting, quality, and correctness. For targeting, we propose an Adaptive Bad-case Sampling module, which adjusts the ratio of different types of data within each incremental dataset based on the benchmarking results. For quality, we resort to GPT-4 to generate high-quality data with each given data type. For correctness, prompt design is critical for the data generation results. Rather than previous hand-crafted prompt, we propose an Interactive Prompt Optimization strategy, which optimizes the prompt with the multi-round interaction between human and GPT, and improve the correctness of generated data greatly. Through extensive experiments, we find our MLLM-DataEngine could boost the MLLM capability in a targeted and automatic manner, with only a few human participation. We hope it could be a general solution for the following MLLMs building. The MLLM-DataEngine has been open-sourced and is now available at https://github.com/opendatalab/MLLM-DataEngine.

Multimodal large language models (MLLMs), building upon the foundation of powerful large language models (LLMs), have recently demonstrated exceptional capabilities in generating not only texts but also images given interleaved multimodal inputs (acting like a combination of GPT-4V and DALL-E 3). However, existing MLLM benchmarks remain limited to assessing only models' comprehension ability of single image-text inputs, failing to keep up with the strides made in MLLMs. A comprehensive benchmark is imperative for investigating the progress and uncovering the limitations of current MLLMs. In this work, we categorize the capabilities of MLLMs into hierarchical levels from L_0 to L_4 based on the modalities they can accept and generate, and propose SEED-Bench-2, a comprehensive benchmark that evaluates the hierarchical capabilities of MLLMs. Specifically, SEED-Bench-2 comprises 24K multiple-choice questions with accurate human annotations, which spans 27 dimensions, including the evaluation of both text and image generation. Multiple-choice questions with groundtruth options derived from human annotation enables an objective and efficient assessment of model performance, eliminating the need for human or GPT intervention during evaluation. We further evaluate the performance of 23 prominent open-source MLLMs and summarize valuable observations. By revealing the limitations of existing MLLMs through extensive evaluations, we aim for SEED-Bench-2 to provide insights that will motivate future research towards the goal of General Artificial Intelligence. Dataset and evaluation code are available at https://github.com/AILab-CVC/SEED-Bench

Multimodal Large Language Models (MLLMs) are rapidly evolving, demonstrating impressive capabilities as multimodal assistants that interact with both humans and their environments. However, this increased sophistication introduces significant safety concerns. In this paper, we present the first evaluation and analysis of a novel safety challenge termed Multimodal Situational Safety, which explores how safety considerations vary based on the specific situation in which the user or agent is engaged. We argue that for an MLLM to respond safely, whether through language or action, it often needs to assess the safety implications of a language query within its corresponding visual context. To evaluate this capability, we develop the Multimodal Situational Safety benchmark (MSSBench) to assess the situational safety performance of current MLLMs. The dataset comprises 1,820 language query-image pairs, half of which the image context is safe, and the other half is unsafe. We also develop an evaluation framework that analyzes key safety aspects, including explicit safety reasoning, visual understanding, and, crucially, situational safety reasoning. Our findings reveal that current MLLMs struggle with this nuanced safety problem in the instruction-following setting and struggle to tackle these situational safety challenges all at once, highlighting a key area for future research. Furthermore, we develop multi-agent pipelines to coordinately solve safety challenges, which shows consistent improvement in safety over the original MLLM response. Code and data: mssbench.github.io.

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

The rapid advancements in the development of multimodal large language models (MLLMs) have consistently led to new breakthroughs on various benchmarks. In response, numerous challenging and comprehensive benchmarks have been proposed to more accurately assess the capabilities of MLLMs. However, there is a dearth of exploration of the higher-order perceptual capabilities of MLLMs. To fill this gap, we propose the Image Implication understanding Benchmark, II-Bench, which aims to evaluate the model's higher-order perception of images. Through extensive experiments on II-Bench across multiple MLLMs, we have made significant findings. Initially, a substantial gap is observed between the performance of MLLMs and humans on II-Bench. The pinnacle accuracy of MLLMs attains 74.8%, whereas human accuracy averages 90%, peaking at an impressive 98%. Subsequently, MLLMs perform worse on abstract and complex images, suggesting limitations in their ability to understand high-level semantics and capture image details. Finally, it is observed that most models exhibit enhanced accuracy when image sentiment polarity hints are incorporated into the prompts. This observation underscores a notable deficiency in their inherent understanding of image sentiment. We believe that II-Bench will inspire the community to develop the next generation of MLLMs, advancing the journey towards expert artificial general intelligence (AGI). II-Bench is publicly available at https://huggingface.co/datasets/m-a-p/II-Bench.

Multimodal Large Language Models (MLLMs) have shown impressive abilities in interacting with visual content with myriad potential downstream tasks. However, even though a list of benchmarks has been proposed, the capabilities and limitations of MLLMs are still not comprehensively understood, due to a lack of a standardized and holistic evaluation framework. To this end, we present the first Comprehensive Evaluation Framework (ChEF) that can holistically profile each MLLM and fairly compare different MLLMs. First, we structure ChEF as four modular components, i.e., Scenario as scalable multimodal datasets, Instruction as flexible instruction retrieving formulae, Inferencer as reliable question answering strategies, and Metric as indicative task-specific score functions. Based on them, ChEF facilitates versatile evaluations in a standardized framework, and new evaluations can be built by designing new Recipes (systematic selection of these four components). Notably, current MLLM benchmarks can be readily summarized as recipes of ChEF. Second, we introduce 6 new recipes to quantify competent MLLMs' desired capabilities (or called desiderata, i.e., calibration, in-context learning, instruction following, language performance, hallucination, and robustness) as reliable agents that can perform real-world multimodal interactions. Third, we conduct a large-scale evaluation of 9 prominent MLLMs on 9 scenarios and 6 desiderata. Our evaluation summarized over 20 valuable observations concerning the generalizability of MLLMs across various scenarios and the composite capability of MLLMs required for multimodal interactions. We will publicly release all the detailed implementations for further analysis, as well as an easy-to-use modular toolkit for the integration of new recipes and models, so that ChEF can be a growing evaluation framework for the MLLM community.

With the rapid advancement of Multimodal Large Language Models (MLLMs), numerous evaluation benchmarks have emerged. However, comprehensive assessments of their performance across diverse industrial applications remain limited. In this paper, we introduce MME-Industry, a novel benchmark designed specifically for evaluating MLLMs in industrial settings.The benchmark encompasses 21 distinct domain, comprising 1050 question-answer pairs with 50 questions per domain. To ensure data integrity and prevent potential leakage from public datasets, all question-answer pairs were manually crafted and validated by domain experts. Besides, the benchmark's complexity is effectively enhanced by incorporating non-OCR questions that can be answered directly, along with tasks requiring specialized domain knowledge. Moreover, we provide both Chinese and English versions of the benchmark, enabling comparative analysis of MLLMs' capabilities across these languages. Our findings contribute valuable insights into MLLMs' practical industrial applications and illuminate promising directions for future model optimization research.

Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing Neural Network (MPNN) paradigm. Its favorable scaling with system size partly relies upon a spatial distance limit on messages. While this focus on locality is a useful inductive bias, it also impedes the learning of long-range interactions such as electrostatics and van der Waals forces. To address this drawback, we propose Ewald message passing: a nonlocal Fourier space scheme which limits interactions via a cutoff on frequency instead of distance, and is theoretically well-founded in the Ewald summation method. It can serve as an augmentation on top of existing MPNN architectures as it is computationally inexpensive and agnostic to architectural details. We test the approach with four baseline models and two datasets containing diverse periodic (OC20) and aperiodic structures (OE62). We observe robust improvements in energy mean absolute errors across all models and datasets, averaging 10% on OC20 and 16% on OE62. Our analysis shows an outsize impact of these improvements on structures with high long-range contributions to the ground truth energy.

The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecular dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing empirically derived force fields, MC or MD simulations explore the conformational space through numerically evolving the system via Markov chain or Newtonian mechanics. However, the high-energy barrier of the force fields can hamper the exploration of both methods by the rare event, resulting in inadequately sampled ensemble without exhaustive running. Existing learning-based approaches perform direct sampling yet heavily rely on target-specific simulation data for training, which suffers from high data acquisition cost and poor generalizability. Inspired by simulated annealing, we propose Str2Str, a novel structure-to-structure translation framework capable of zero-shot conformation sampling with roto-translation equivariant property. Our method leverages an amortized denoising score matching objective trained on general crystal structures and has no reliance on simulation data during both training and inference. Experimental results across several benchmarking protein systems demonstrate that Str2Str outperforms previous state-of-the-art generative structure prediction models and can be orders of magnitude faster compared to long MD simulations. Our open-source implementation is available at https://github.com/lujiarui/Str2Str

Interactions among features are central to understanding the behavior of machine learning models. Recent research has made significant strides in detecting and quantifying feature interactions in single predictive models. However, we argue that the feature interactions extracted from a single pre-specified model may not be trustworthy since: a well-trained predictive model may not preserve the true feature interactions and there exist multiple well-performing predictive models that differ in feature interaction strengths. Thus, we recommend exploring feature interaction strengths in a model class of approximately equally accurate predictive models. In this work, we introduce the feature interaction score (FIS) in the context of a Rashomon set, representing a collection of models that achieve similar accuracy on a given task. We propose a general and practical algorithm to calculate the FIS in the model class. We demonstrate the properties of the FIS via synthetic data and draw connections to other areas of statistics. Additionally, we introduce a Halo plot for visualizing the feature interaction variance in high-dimensional space and a swarm plot for analyzing FIS in a Rashomon set. Experiments with recidivism prediction and image classification illustrate how feature interactions can vary dramatically in importance for similarly accurate predictive models. Our results suggest that the proposed FIS can provide valuable insights into the nature of feature interactions in machine learning models.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

Multimodal large language models (MLLMs) have shown impressive success across modalities such as image, video, and audio in a variety of understanding and generation tasks. However, current MLLMs are surprisingly poor at understanding webpage screenshots and generating their corresponding HTML code. To address this problem, we propose Web2Code, a benchmark consisting of a new large-scale webpage-to-code dataset for instruction tuning and an evaluation framework for the webpage understanding and HTML code translation abilities of MLLMs. For dataset construction, we leverage pretrained LLMs to enhance existing webpage-to-code datasets as well as generate a diverse pool of new webpages rendered into images. Specifically, the inputs are webpage images and instructions, while the responses are the webpage's HTML code. We further include diverse natural language QA pairs about the webpage content in the responses to enable a more comprehensive understanding of the web content. To evaluate model performance in these tasks, we develop an evaluation framework for testing MLLMs' abilities in webpage understanding and web-to-code generation. Extensive experiments show that our proposed dataset is beneficial not only to our proposed tasks but also in the general visual domain, while previous datasets result in worse performance. We hope our work will contribute to the development of general MLLMs suitable for web-based content generation and task automation. Our data and code will be available at https://github.com/MBZUAI-LLM/web2code.

In this technical report, we propose ChemVLM, the first open-source multimodal large language model dedicated to the fields of chemistry, designed to address the incompatibility between chemical image understanding and text analysis. Built upon the VIT-MLP-LLM architecture, we leverage ChemLLM-20B as the foundational large model, endowing our model with robust capabilities in understanding and utilizing chemical text knowledge. Additionally, we employ InternVIT-6B as a powerful image encoder. We have curated high-quality data from the chemical domain, including molecules, reaction formulas, and chemistry examination data, and compiled these into a bilingual multimodal question-answering dataset. We test the performance of our model on multiple open-source benchmarks and three custom evaluation sets. Experimental results demonstrate that our model achieves excellent performance, securing state-of-the-art results in five out of six involved tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

The rapid evolution of Multi-modality Large Language Models (MLLMs) has catalyzed a shift in computer vision from specialized models to general-purpose foundation models. Nevertheless, there is still an inadequacy in assessing the abilities of MLLMs on low-level visual perception and understanding. To address this gap, we present Q-Bench, a holistic benchmark crafted to systematically evaluate potential abilities of MLLMs on three realms: low-level visual perception, low-level visual description, and overall visual quality assessment. a) To evaluate the low-level perception ability, we construct the LLVisionQA dataset, consisting of 2,990 diverse-sourced images, each equipped with a human-asked question focusing on its low-level attributes. We then measure the correctness of MLLMs on answering these questions. b) To examine the description ability of MLLMs on low-level information, we propose the LLDescribe dataset consisting of long expert-labelled golden low-level text descriptions on 499 images, and a GPT-involved comparison pipeline between outputs of MLLMs and the golden descriptions. c) Besides these two tasks, we further measure their visual quality assessment ability to align with human opinion scores. Specifically, we design a softmax-based strategy that enables MLLMs to predict quantifiable quality scores, and evaluate them on various existing image quality assessment (IQA) datasets. Our evaluation across the three abilities confirms that MLLMs possess preliminary low-level visual skills. However, these skills are still unstable and relatively imprecise, indicating the need for specific enhancements on MLLMs towards these abilities. We hope that our benchmark can encourage the research community to delve deeper to discover and enhance these untapped potentials of MLLMs. Project Page: https://vqassessment.github.io/Q-Bench.

The temperature parameter plays a profound role during training and/or inference with large foundation models (LFMs) such as large language models (LLMs) and CLIP models. Particularly, it adjusts the logits in the softmax function in LLMs, which is crucial for next token generation, and it scales the similarities in the contrastive loss for training CLIP models. A significant question remains: Is it viable to learn a neural network to predict a personalized temperature of any input data for enhancing LFMs"? In this paper, we present a principled framework for learning a small yet generalizable temperature prediction network (TempNet) to improve LFMs. Our solution is composed of a novel learning framework with a robust loss underpinned by constrained distributionally robust optimization (DRO), and a properly designed TempNet with theoretical inspiration. TempNet can be trained together with a large foundation model from scratch or learned separately given a pretrained foundation model. It is not only useful for predicting personalized temperature to promote the training of LFMs but also generalizable and transferable to new tasks. Our experiments on LLMs and CLIP models demonstrate that TempNet greatly improves the performance of existing solutions or models, e.g. Table 1. The code to reproduce the experimental results in this paper can be found at https://github.com/zhqiu/TempNet.

Conventional multi-label classification (MLC) methods assume that all samples are fully labeled and identically distributed. Unfortunately, this assumption is unrealistic in large-scale MLC data that has long-tailed (LT) distribution and partial labels (PL). To address the problem, we introduce a novel task, Partial labeling and Long-Tailed Multi-Label Classification (PLT-MLC), to jointly consider the above two imperfect learning environments. Not surprisingly, we find that most LT-MLC and PL-MLC approaches fail to solve the PLT-MLC, resulting in significant performance degradation on the two proposed PLT-MLC benchmarks. Therefore, we propose an end-to-end learning framework: COrrection rightarrow ModificatIon rightarrow balanCe, abbreviated as \method{}. Our bootstrapping philosophy is to simultaneously correct the missing labels (Correction) with convinced prediction confidence over a class-aware threshold and to learn from these recall labels during training. We next propose a novel multi-focal modifier loss that simultaneously addresses head-tail imbalance and positive-negative imbalance to adaptively modify the attention to different samples (Modification) under the LT class distribution. In addition, we develop a balanced training strategy by distilling the model's learning effect from head and tail samples, and thus design a balanced classifier (Balance) conditioned on the head and tail learning effect to maintain stable performance for all samples. Our experimental study shows that the proposed significantly outperforms general MLC, LT-MLC and PL-MLC methods in terms of effectiveness and robustness on our newly created PLT-MLC datasets.

This paper provides a comprehensive survey of the latest research on multilingual large language models (MLLMs). MLLMs not only are able to understand and generate language across linguistic boundaries, but also represent an important advancement in artificial intelligence. We first discuss the architecture and pre-training objectives of MLLMs, highlighting the key components and methodologies that contribute to their multilingual capabilities. We then discuss the construction of multilingual pre-training and alignment datasets, underscoring the importance of data quality and diversity in enhancing MLLM performance. An important focus of this survey is on the evaluation of MLLMs. We present a detailed taxonomy and roadmap covering the assessment of MLLMs' cross-lingual knowledge, reasoning, alignment with human values, safety, interpretability and specialized applications. Specifically, we extensively discuss multilingual evaluation benchmarks and datasets, and explore the use of LLMs themselves as multilingual evaluators. To enhance MLLMs from black to white boxes, we also address the interpretability of multilingual capabilities, cross-lingual transfer and language bias within these models. Finally, we provide a comprehensive review of real-world applications of MLLMs across diverse domains, including biology, medicine, computer science, mathematics and law. We showcase how these models have driven innovation and improvements in these specialized fields while also highlighting the challenges and opportunities in deploying MLLMs within diverse language communities and application scenarios. We listed the paper related in this survey and publicly available at https://github.com/tjunlp-lab/Awesome-Multilingual-LLMs-Papers.

The open-world deployment of Machine Learning (ML) algorithms in safety-critical applications such as autonomous vehicles needs to address a variety of ML vulnerabilities such as interpretability, verifiability, and performance limitations. Research explores different approaches to improve ML dependability by proposing new models and training techniques to reduce generalization error, achieve domain adaptation, and detect outlier examples and adversarial attacks. However, there is a missing connection between ongoing ML research and well-established safety principles. In this paper, we present a structured and comprehensive review of ML techniques to improve the dependability of ML algorithms in uncontrolled open-world settings. From this review, we propose the Taxonomy of ML Safety that maps state-of-the-art ML techniques to key engineering safety strategies. Our taxonomy of ML safety presents a safety-oriented categorization of ML techniques to provide guidance for improving dependability of the ML design and development. The proposed taxonomy can serve as a safety checklist to aid designers in improving coverage and diversity of safety strategies employed in any given ML system.

Machine learning (ML) systems are rapidly increasing in size, are acquiring new capabilities, and are increasingly deployed in high-stakes settings. As with other powerful technologies, safety for ML should be a leading research priority. In response to emerging safety challenges in ML, such as those introduced by recent large-scale models, we provide a new roadmap for ML Safety and refine the technical problems that the field needs to address. We present four problems ready for research, namely withstanding hazards ("Robustness"), identifying hazards ("Monitoring"), reducing inherent model hazards ("Alignment"), and reducing systemic hazards ("Systemic Safety"). Throughout, we clarify each problem's motivation and provide concrete research directions.

Multimodal Large Language Model (MLLM) relies on the powerful LLM to perform multimodal tasks, showing amazing emergent abilities in recent studies, such as writing poems based on an image. However, it is difficult for these case studies to fully reflect the performance of MLLM, lacking a comprehensive evaluation. In this paper, we fill in this blank, presenting the first MLLM Evaluation benchmark MME. It measures both perception and cognition abilities on a total of 14 subtasks. In order to avoid data leakage that may arise from direct use of public datasets for evaluation, the annotations of instruction-answer pairs are all manually designed. The concise instruction design allows us to fairly compare MLLMs, instead of struggling in prompt engineering. Besides, with such an instruction, we can also easily carry out quantitative statistics. A total of 12 advanced MLLMs are comprehensively evaluated on our MME, which not only suggests that existing MLLMs still have a large room for improvement, but also reveals the potential directions for the subsequent model optimization.

Strong Artificial Intelligence (Strong AI) or Artificial General Intelligence (AGI) with abstract reasoning ability is the goal of next-generation AI. Recent advancements in Large Language Models (LLMs), along with the emerging field of Multimodal Large Language Models (MLLMs), have demonstrated impressive capabilities across a wide range of multimodal tasks and applications. Particularly, various MLLMs, each with distinct model architectures, training data, and training stages, have been evaluated across a broad range of MLLM benchmarks. These studies have, to varying degrees, revealed different aspects of the current capabilities of MLLMs. However, the reasoning abilities of MLLMs have not been systematically investigated. In this survey, we comprehensively review the existing evaluation protocols of multimodal reasoning, categorize and illustrate the frontiers of MLLMs, introduce recent trends in applications of MLLMs on reasoning-intensive tasks, and finally discuss current practices and future directions. We believe our survey establishes a solid base and sheds light on this important topic, multimodal reasoning.

Large language models have become a potential pathway toward achieving artificial general intelligence. Recent works on multi-modal large language models have demonstrated their effectiveness in handling visual modalities. In this work, we extend the research of MLLMs to point clouds and present the LAMM-Dataset and LAMM-Benchmark for 2D image and 3D point cloud understanding. We also establish an extensible framework to facilitate the extension of MLLMs to additional modalities. Our main contribution is three-fold: 1) We present the LAMM-Dataset and LAMM-Benchmark, which cover almost all high-level vision tasks for 2D and 3D vision. Extensive experiments validate the effectiveness of our dataset and benchmark. 2) We demonstrate the detailed methods of constructing instruction-tuning datasets and benchmarks for MLLMs, which will enable future research on MLLMs to scale up and extend to other domains, tasks, and modalities faster. 3) We provide a primary but potential MLLM training framework optimized for modalities' extension. We also provide baseline models, comprehensive experimental observations, and analysis to accelerate future research. Codes and datasets are now available at https://github.com/OpenLAMM/LAMM.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up complex tools, which is in general time-consuming and requires a large amount of human effort. Therefore, recent works have started exploiting large language models (LLM) to lessen such burden and increase the usability of AutoML frameworks via a natural language interface, allowing non-expert users to build their data-driven solutions. These methods, however, are usually designed only for a particular process in the AI development pipeline and do not efficiently use the inherent capacity of the LLMs. This paper proposes AutoML-Agent, a novel multi-agent framework tailored for full-pipeline AutoML, i.e., from data retrieval to model deployment. AutoML-Agent takes user's task descriptions, facilitates collaboration between specialized LLM agents, and delivers deployment-ready models. Unlike existing work, instead of devising a single plan, we introduce a retrieval-augmented planning strategy to enhance exploration to search for more optimal plans. We also decompose each plan into sub-tasks (e.g., data preprocessing and neural network design) each of which is solved by a specialized agent we build via prompting executing in parallel, making the search process more efficient. Moreover, we propose a multi-stage verification to verify executed results and guide the code generation LLM in implementing successful solutions. Extensive experiments on seven downstream tasks using fourteen datasets show that AutoML-Agent achieves a higher success rate in automating the full AutoML process, yielding systems with good performance throughout the diverse domains.

A central aspect of machine learning research is experimentation, the process of designing and running experiments, analyzing the results, and iterating towards some positive outcome (e.g., improving accuracy). Could agents driven by powerful language models perform machine learning experimentation effectively? To answer this question, we introduce MLAgentBench, a suite of 13 tasks ranging from improving model performance on CIFAR-10 to recent research problems like BabyLM. For each task, an agent can perform actions like reading/writing files, executing code, and inspecting outputs. We then construct an agent that can perform ML experimentation based on ReAct framework. We benchmark agents based on Claude v1.0, Claude v2.1, Claude v3 Opus, GPT-4, GPT-4-turbo, Gemini-Pro, and Mixtral and find that a Claude v3 Opus agent is the best in terms of success rate. It can build compelling ML models over many tasks in MLAgentBench with 37.5% average success rate. Our agents also display highly interpretable plans and actions. However, the success rates vary considerably; they span from 100% on well-established older datasets to as low as 0% on recent Kaggle challenges created potentially after the underlying LM was trained. Finally, we identify several key challenges for LM-based agents such as long-term planning and reducing hallucination. Our code is released at https://github.com/snap-stanford/MLAgentBench.

Large foundation models, including large language models (LLMs), vision transformers (ViTs), diffusion, and LLM-based multimodal models, are revolutionizing the entire machine learning lifecycle, from training to deployment. However, the substantial advancements in versatility and performance these models offer come at a significant cost in terms of hardware resources. To support the growth of these large models in a scalable and environmentally sustainable way, there has been a considerable focus on developing resource-efficient strategies. This survey delves into the critical importance of such research, examining both algorithmic and systemic aspects. It offers a comprehensive analysis and valuable insights gleaned from existing literature, encompassing a broad array of topics from cutting-edge model architectures and training/serving algorithms to practical system designs and implementations. The goal of this survey is to provide an overarching understanding of how current approaches are tackling the resource challenges posed by large foundation models and to potentially inspire future breakthroughs in this field.

Existing open-source multimodal large language models (MLLMs) generally follow a training process involving pre-training and supervised fine-tuning. However, these models suffer from distribution shifts, which limit their multimodal reasoning, particularly in the Chain-of-Thought (CoT) performance. To address this, we introduce a preference optimization (PO) process to enhance the multimodal reasoning capabilities of MLLMs. Specifically, (1) on the data side, we design an automated preference data construction pipeline to create MMPR, a high-quality, large-scale multimodal reasoning preference dataset. and (2) on the model side, we explore integrating PO with MLLMs, developing a simple yet effective method, termed Mixed Preference Optimization (MPO), which boosts multimodal CoT performance. Our approach demonstrates improved performance across multiple benchmarks, particularly in multimodal reasoning tasks. Notably, our model, InternVL2-8B-MPO, achieves an accuracy of 67.0 on MathVista, outperforming InternVL2-8B by 8.7 points and achieving performance comparable to the 10x larger InternVL2-76B. We hope this study could inspire further advancements in MLLMs. Code, data, and model shall be publicly released.

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore's Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to ML experts because of lack of training data and relevant, easy-to-use workflows. We present ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator's macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res, https://huggingface.co/datasets/LEAP/ClimSim_low-res, and https://huggingface.co/datasets/LEAP/ClimSim_low-res_aqua-planet) and code (https://leap-stc.github.io/ClimSim) are released openly to support the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.

In the field of industrial inspection, Multimodal Large Language Models (MLLMs) have a high potential to renew the paradigms in practical applications due to their robust language capabilities and generalization abilities. However, despite their impressive problem-solving skills in many domains, MLLMs' ability in industrial anomaly detection has not been systematically studied. To bridge this gap, we present MMAD, the first-ever full-spectrum MLLMs benchmark in industrial Anomaly Detection. We defined seven key subtasks of MLLMs in industrial inspection and designed a novel pipeline to generate the MMAD dataset with 39,672 questions for 8,366 industrial images. With MMAD, we have conducted a comprehensive, quantitative evaluation of various state-of-the-art MLLMs. The commercial models performed the best, with the average accuracy of GPT-4o models reaching 74.9%. However, this result falls far short of industrial requirements. Our analysis reveals that current MLLMs still have significant room for improvement in answering questions related to industrial anomalies and defects. We further explore two training-free performance enhancement strategies to help models improve in industrial scenarios, highlighting their promising potential for future research.

Machine learning research has long focused on models rather than datasets, and prominent datasets are used for common ML tasks without regard to the breadth, difficulty, and faithfulness of the underlying problems. Neglecting the fundamental importance of data has given rise to inaccuracy, bias, and fragility in real-world applications, and research is hindered by saturation across existing dataset benchmarks. In response, we present DataPerf, a community-led benchmark suite for evaluating ML datasets and data-centric algorithms. We aim to foster innovation in data-centric AI through competition, comparability, and reproducibility. We enable the ML community to iterate on datasets, instead of just architectures, and we provide an open, online platform with multiple rounds of challenges to support this iterative development. The first iteration of DataPerf contains five benchmarks covering a wide spectrum of data-centric techniques, tasks, and modalities in vision, speech, acquisition, debugging, and diffusion prompting, and we support hosting new contributed benchmarks from the community. The benchmarks, online evaluation platform, and baseline implementations are open source, and the MLCommons Association will maintain DataPerf to ensure long-term benefits to academia and industry.

The final goal of all industrial machine learning (ML) projects is to develop ML products and rapidly bring them into production. However, it is highly challenging to automate and operationalize ML products and thus many ML endeavors fail to deliver on their expectations. The paradigm of Machine Learning Operations (MLOps) addresses this issue. MLOps includes several aspects, such as best practices, sets of concepts, and development culture. However, MLOps is still a vague term and its consequences for researchers and professionals are ambiguous. To address this gap, we conduct mixed-method research, including a literature review, a tool review, and expert interviews. As a result of these investigations, we provide an aggregated overview of the necessary principles, components, and roles, as well as the associated architecture and workflows. Furthermore, we furnish a definition of MLOps and highlight open challenges in the field. Finally, this work provides guidance for ML researchers and practitioners who want to automate and operate their ML products with a designated set of technologies.

We describe the accurate prediction of ligand-protein interaction (LPI) affinities, also known as drug-target interactions (DTI), with instruction fine-tuned pretrained generative small language models (SLMs). We achieved accurate predictions for a range of affinity values associated with ligand-protein interactions on out-of-sample data in a zero-shot setting. Only the SMILES string of the ligand and the amino acid sequence of the protein were used as the model inputs. Our results demonstrate a clear improvement over machine learning (ML) and free-energy perturbation (FEP+) based methods in accurately predicting a range of ligand-protein interaction affinities, which can be leveraged to further accelerate drug discovery campaigns against challenging therapeutic targets.

Multimodal Large Language Model (MLLM) recently has been a new rising research hotspot, which uses powerful Large Language Models (LLMs) as a brain to perform multimodal tasks. The surprising emergent capabilities of MLLM, such as writing stories based on images and OCR-free math reasoning, are rare in traditional methods, suggesting a potential path to artificial general intelligence. In this paper, we aim to trace and summarize the recent progress of MLLM. First of all, we present the formulation of MLLM and delineate its related concepts. Then, we discuss the key techniques and applications, including Multimodal Instruction Tuning (M-IT), Multimodal In-Context Learning (M-ICL), Multimodal Chain of Thought (M-CoT), and LLM-Aided Visual Reasoning (LAVR). Finally, we discuss existing challenges and point out promising research directions. In light of the fact that the era of MLLM has only just begun, we will keep updating this survey and hope it can inspire more research. An associated GitHub link collecting the latest papers is available at https://github.com/BradyFU/Awesome-Multimodal-Large-Language-Models.

Multimodal large language models (MLLMs) have shown great potential in perception and interpretation tasks, but their capabilities in predictive reasoning remain under-explored. To address this gap, we introduce a novel benchmark that assesses the predictive reasoning capabilities of MLLMs across diverse scenarios. Our benchmark targets three important domains: abstract pattern reasoning, human activity prediction, and physical interaction prediction. We further develop three evaluation methods powered by large language model to robustly quantify a model's performance in predicting and reasoning the future based on multi-visual context. Empirical experiments confirm the soundness of the proposed benchmark and evaluation methods via rigorous testing and reveal pros and cons of current popular MLLMs in the task of predictive reasoning. Lastly, our proposed benchmark provides a standardized evaluation framework for MLLMs and can facilitate the development of more advanced models that can reason and predict over complex long sequence of multimodal input.

Reinforcement learning from human feedback (RLHF) has emerged as a powerful technique to make large language models (LLMs) more capable in complex settings. RLHF proceeds as collecting human preference data, training a reward model on said data, and optimizing a base ML model with respect to said reward for extrinsic evaluation metrics (e.g. MMLU, GSM8k). RLHF relies on many assumptions about how the various pieces fit together, such as a reward model capturing human preferences and an RL optimizer extracting the right signal from a reward model. As the RLHF process involves many distinct design decisions, it is easy to assume that multiple processes are correlated and therefore numerically linked. This apparent correlation is often not true, where reward models are easily overoptimized or RL optimizers can reduce performance on tasks not modeled in the data. Notable manifestations of models trained with imperfect RLHF systems are those that are prone to refusing basic requests for safety reasons or appearing lazy in generations. As chat model evaluation becomes increasingly nuanced, the reliance on a perceived link between reward model training, RL scores, and downstream performance drives these issues, which we describe as an objective mismatch. In this paper, we illustrate the causes of this issue, reviewing relevant literature from model-based reinforcement learning, and argue for solutions. By solving objective mismatch in RLHF, the ML models of the future will be more precisely aligned to user instructions for both safety and helpfulness.

Financial risk prediction plays a crucial role in the financial sector. Machine learning methods have been widely applied for automatically detecting potential risks and thus saving the cost of labor. However, the development in this field is lagging behind in recent years by the following two facts: 1) the algorithms used are somewhat outdated, especially in the context of the fast advance of generative AI and large language models (LLMs); 2) the lack of a unified and open-sourced financial benchmark has impeded the related research for years. To tackle these issues, we propose FinPT and FinBench: the former is a novel approach for financial risk prediction that conduct Profile Tuning on large pretrained foundation models, and the latter is a set of high-quality datasets on financial risks such as default, fraud, and churn. In FinPT, we fill the financial tabular data into the pre-defined instruction template, obtain natural-language customer profiles by prompting LLMs, and fine-tune large foundation models with the profile text to make predictions. We demonstrate the effectiveness of the proposed FinPT by experimenting with a range of representative strong baselines on FinBench. The analytical studies further deepen the understanding of LLMs for financial risk prediction.

Robotic vision applications often necessitate a wide range of visual perception tasks, such as object detection, segmentation, and identification. While there have been substantial advances in these individual tasks, integrating specialized models into a unified vision pipeline presents significant engineering challenges and costs. Recently, Multimodal Large Language Models (MLLMs) have emerged as novel backbones for various downstream tasks. We argue that leveraging the pre-training capabilities of MLLMs enables the creation of a simplified framework, thus mitigating the need for task-specific encoders. Specifically, the large-scale pretrained knowledge in MLLMs allows for easier fine-tuning to downstream robotic vision tasks and yields superior performance. We introduce the RoboLLM framework, equipped with a BEiT-3 backbone, to address all visual perception tasks in the ARMBench challenge-a large-scale robotic manipulation dataset about real-world warehouse scenarios. RoboLLM not only outperforms existing baselines but also substantially reduces the engineering burden associated with model selection and tuning. The source code is publicly available at https://github.com/longkukuhi/armbench.

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial Intelligence, we can now explore relationships across areas (e.g., mechanics-biology) or disparate domains (e.g., failure mechanics-art). To achieve this, we use a fine-tuned Large Language Model (LLM), here for a subset of knowledge in multiscale materials failure. The approach includes the use of a general-purpose LLM to distill question-answer pairs from raw sources followed by LLM fine-tuning. The resulting MechGPT LLM foundation model is used in a series of computational experiments to explore its capacity for knowledge retrieval, various language tasks, hypothesis generation, and connecting knowledge across disparate areas. While the model has some ability to recall knowledge from training, we find that LLMs are particularly useful to extract structural insights through Ontological Knowledge Graphs. These interpretable graph structures provide explanatory insights, frameworks for new research questions, and visual representations of knowledge that also can be used in retrieval-augmented generation. Three versions of MechGPT are discussed, featuring different sizes from 13 billion to 70 billion parameters, and reaching context lengths of more than 10,000 tokens. This provides ample capacity for sophisticated retrieval augmented strategies, as well as agent-based modeling where multiple LLMs interact collaboratively and/or adversarially, the incorporation of new data from the literature or web searches, as well as multimodality.

While molecular pre-training has shown great potential in enhancing drug discovery, the lack of a solid physical interpretation in current methods raises concerns about whether the learned representation truly captures the underlying explanatory factors in observed data, ultimately resulting in limited generalization and robustness. Although denoising methods offer a physical interpretation, their accuracy is often compromised by ad-hoc noise design, leading to inaccurate learned force fields. To address this limitation, this paper proposes a new method for molecular pre-training, called sliced denoising (SliDe), which is based on the classical mechanical intramolecular potential theory. SliDe utilizes a novel noise strategy that perturbs bond lengths, angles, and torsion angles to achieve better sampling over conformations. Additionally, it introduces a random slicing approach that circumvents the computationally expensive calculation of the Jacobian matrix, which is otherwise essential for estimating the force field. By aligning with physical principles, SliDe shows a 42\% improvement in the accuracy of estimated force fields compared to current state-of-the-art denoising methods, and thus outperforms traditional baselines on various molecular property prediction tasks.

Integrating first-order logic constraints (FOLCs) with neural networks is a crucial but challenging problem since it involves modeling intricate correlations to satisfy the constraints. This paper proposes a novel neural layer, LogicMP, whose layers perform mean-field variational inference over an MLN. It can be plugged into any off-the-shelf neural network to encode FOLCs while retaining modularity and efficiency. By exploiting the structure and symmetries in MLNs, we theoretically demonstrate that our well-designed, efficient mean-field iterations effectively mitigate the difficulty of MLN inference, reducing the inference from sequential calculation to a series of parallel tensor operations. Empirical results in three kinds of tasks over graphs, images, and text show that LogicMP outperforms advanced competitors in both performance and efficiency.

The recent surge of Multimodal Large Language Models (MLLMs) has fundamentally reshaped the landscape of AI research and industry, shedding light on a promising path toward the next AI milestone. However, significant challenges remain preventing MLLMs from being practical in real-world applications. The most notable challenge comes from the huge cost of running an MLLM with a massive number of parameters and extensive computation. As a result, most MLLMs need to be deployed on high-performing cloud servers, which greatly limits their application scopes such as mobile, offline, energy-sensitive, and privacy-protective scenarios. In this work, we present MiniCPM-V, a series of efficient MLLMs deployable on end-side devices. By integrating the latest MLLM techniques in architecture, pretraining and alignment, the latest MiniCPM-Llama3-V 2.5 has several notable features: (1) Strong performance, outperforming GPT-4V-1106, Gemini Pro and Claude 3 on OpenCompass, a comprehensive evaluation over 11 popular benchmarks, (2) strong OCR capability and 1.8M pixel high-resolution image perception at any aspect ratio, (3) trustworthy behavior with low hallucination rates, (4) multilingual support for 30+ languages, and (5) efficient deployment on mobile phones. More importantly, MiniCPM-V can be viewed as a representative example of a promising trend: The model sizes for achieving usable (e.g., GPT-4V) level performance are rapidly decreasing, along with the fast growth of end-side computation capacity. This jointly shows that GPT-4V level MLLMs deployed on end devices are becoming increasingly possible, unlocking a wider spectrum of real-world AI applications in the near future.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

We provide a theoretical framework for Reinforcement Learning with Human Feedback (RLHF). Our analysis shows that when the true reward function is linear, the widely used maximum likelihood estimator (MLE) converges under both the Bradley-Terry-Luce (BTL) model and the Plackett-Luce (PL) model. However, we show that when training a policy based on the learned reward model, MLE fails while a pessimistic MLE provides policies with improved performance under certain coverage assumptions. Additionally, we demonstrate that under the PL model, the true MLE and an alternative MLE that splits the K-wise comparison into pairwise comparisons both converge. Moreover, the true MLE is asymptotically more efficient. Our results validate the empirical success of existing RLHF algorithms in InstructGPT and provide new insights for algorithm design. Furthermore, our results unify the problem of RLHF and max-entropy Inverse Reinforcement Learning (IRL), and provide the first sample complexity bound for max-entropy IRL.

The recent surge in Multimodal Large Language Models (MLLMs) has showcased their remarkable potential for achieving generalized intelligence by integrating visual understanding into Large Language Models.Nevertheless, the sheer model size of MLLMs leads to substantial memory and computational demands that hinder their widespread deployment. In this work, we do not propose a new efficient model structure or train small-scale MLLMs from scratch. Instead, we focus on what matters for training small-scale MLLMs through knowledge distillation, which is the first step from the multimodal distillation perspective. Our extensive studies involve training strategies, model choices, and distillation algorithms in the knowledge distillation process. These results show that joint alignment for both tokens and logit alignment plays critical roles in teacher-student frameworks. In addition, we draw a series of intriguing observations from this study. By evaluating different benchmarks and proper strategy, even a 2.7B small-scale model can perform on par with larger models with 7B or 13B parameters. Our code and models will be publicly available for further research.

Machine learning research has advanced in multiple aspects, including model structures and learning methods. The effort to automate such research, known as AutoML, has also made significant progress. However, this progress has largely focused on the architecture of neural networks, where it has relied on sophisticated expert-designed layers as building blocks---or similarly restrictive search spaces. Our goal is to show that AutoML can go further: it is possible today to automatically discover complete machine learning algorithms just using basic mathematical operations as building blocks. We demonstrate this by introducing a novel framework that significantly reduces human bias through a generic search space. Despite the vastness of this space, evolutionary search can still discover two-layer neural networks trained by backpropagation. These simple neural networks can then be surpassed by evolving directly on tasks of interest, e.g. CIFAR-10 variants, where modern techniques emerge in the top algorithms, such as bilinear interactions, normalized gradients, and weight averaging. Moreover, evolution adapts algorithms to different task types: e.g., dropout-like techniques appear when little data is available. We believe these preliminary successes in discovering machine learning algorithms from scratch indicate a promising new direction for the field.

Open-source multimodal large language models (MLLMs) have shown significant potential in a broad range of multimodal tasks. However, their reasoning capabilities remain constrained by existing instruction-tuning datasets, which were predominately repurposed from academic datasets such as VQA, AI2D, and ChartQA. These datasets target simplistic tasks, and only provide phrase-level answers without any intermediate rationales. To address these challenges, we introduce a scalable and cost-effective method to construct a large-scale multimodal instruction-tuning dataset with rich intermediate rationales designed to elicit CoT reasoning. Using only open models, we create a dataset containing 12M instruction-response pairs to cover diverse, reasoning-intensive tasks with detailed and faithful rationales. Experiments demonstrate that training MLLMs on this dataset significantly improves reasoning capabilities, achieving state-of-the-art performance on benchmarks such as MathVerse (+8.1%), MMMU-Pro (+7%), and MuirBench (+13.3%). Additionally, the model demonstrates notable improvements of up to 4% on non-reasoning-based benchmarks. Ablation studies further highlight the importance of key components, such as rewriting and self-filtering, in the dataset construction process.

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents and validates a newly processed materials dataset that can be utilized for benchmark ML analysis, as it relates to the prediction and classification of deterministic target properties. Originally, the dataset was extracted from the Open Quantum Materials Database (OQMD) and contains a robust 16,323 samples of ABX3 inorganic perovskite structures. The dataset is tabular in form and is preprocessed to include sixty-one generalized input features that broadly describes the physicochemical, stability/geometrical, and Density Functional Theory (DFT) target properties associated with the elemental ionic sites in a three-dimensional ABX3 polyhedral. For validation, four different ML models are employed to predict three distinctive target properties, namely: formation energy, energy band gap, and crystal system. On experimentation, the best accuracy measurements are reported at 0.013 eV/atom MAE, 0.216 eV MAE, and 85% F1, corresponding to the formation energy prediction, band gap prediction and crystal system multi-classification, respectively. Moreover, the realized results are compared with previous literature and as such, affirms the resourcefulness of the current dataset for future benchmark materials analysis via ML techniques. The preprocessed dataset and source codes are openly available to download from github.com/chenebuah/ML_abx3_dataset.

Feature engineering has become one of the most important steps to improve model prediction performance, and to produce quality datasets. However, this process requires non-trivial domain-knowledge which involves a time-consuming process. Thereby, automating such process has become an active area of research and of interest in industrial applications. In this paper, a novel method, called Meta-learning and Causality Based Feature Engineering (MACFE), is proposed; our method is based on the use of meta-learning, feature distribution encoding, and causality feature selection. In MACFE, meta-learning is used to find the best transformations, then the search is accelerated by pre-selecting "original" features given their causal relevance. Experimental evaluations on popular classification datasets show that MACFE can improve the prediction performance across eight classifiers, outperforms the current state-of-the-art methods in average by at least 6.54%, and obtains an improvement of 2.71% over the best previous works.

Machine learning-based weather forecasting models have quickly emerged as a promising methodology for accurate medium-range global weather forecasting. Here, we introduce the Artificial Intelligence Forecasting System (AIFS), a data driven forecast model developed by the European Centre for Medium-Range Weather Forecasts (ECMWF). AIFS is based on a graph neural network (GNN) encoder and decoder, and a sliding window transformer processor, and is trained on ECMWF's ERA5 re-analysis and ECMWF's operational numerical weather prediction (NWP) analyses. It has a flexible and modular design and supports several levels of parallelism to enable training on high-resolution input data. AIFS forecast skill is assessed by comparing its forecasts to NWP analyses and direct observational data. We show that AIFS produces highly skilled forecasts for upper-air variables, surface weather parameters and tropical cyclone tracks. AIFS is run four times daily alongside ECMWF's physics-based NWP model and forecasts are available to the public under ECMWF's open data policy.

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and significant limitations persist in their design and implementation. Notably, LLMs struggle with structured data, such as graphs, and often falter when tasked with answering domain-specific questions requiring deep expertise, such as those in biology and chemistry. In this paper, we explore a fundamental question: Can LLMs effectively handle molecule prediction tasks? Rather than pursuing top-tier performance, our goal is to assess how LLMs can contribute to diverse molecule tasks. We identify several classification and regression prediction tasks across six standard molecule datasets. Subsequently, we carefully design a set of prompts to query LLMs on these tasks and compare their performance with existing Machine Learning (ML) models, which include text-based models and those specifically designed for analysing the geometric structure of molecules. Our investigation reveals several key insights: Firstly, LLMs generally lag behind ML models in achieving competitive performance on molecule tasks, particularly when compared to models adept at capturing the geometric structure of molecules, highlighting the constrained ability of LLMs to comprehend graph data. Secondly, LLMs show promise in enhancing the performance of ML models when used collaboratively. Lastly, we engage in a discourse regarding the challenges and promising avenues to harness LLMs for molecule prediction tasks. The code and models are available at https://github.com/zhiqiangzhongddu/LLMaMol.

We consider dense, associative neural-networks trained with no supervision and we investigate their computational capabilities analytically, via a statistical-mechanics approach, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as the quality and quantity of the training dataset and the network storage, valid in the limit of large network size and structureless datasets. Moreover, we establish a bridge between macroscopic observables standardly used in statistical mechanics and loss functions typically used in the machine learning. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate neural networks in general.

Machine learning, notably deep learning, has significantly propelled molecular investigations within the biochemical sphere. Traditionally, modeling for such research has centered around a handful of paradigms. For instance, the prediction paradigm is frequently deployed for tasks such as molecular property prediction. To enhance the generation and decipherability of purely data-driven models, scholars have integrated biochemical domain knowledge into these molecular study models. This integration has sparked a surge in paradigm transfer, which is solving one molecular learning task by reformulating it as another one. With the emergence of Large Language Models, these paradigms have demonstrated an escalating trend towards harmonized unification. In this work, we delineate a literature survey focused on knowledge-informed molecular learning from the perspective of paradigm transfer. We classify the paradigms, scrutinize their methodologies, and dissect the contribution of domain knowledge. Moreover, we encapsulate prevailing trends and identify intriguing avenues for future exploration in molecular learning.

The rapid progress in the reasoning capability of the Multi-modal Large Language Models (MLLMs) has triggered the development of autonomous agent systems on mobile devices. MLLM-based mobile agent systems consist of perception, reasoning, memory, and multi-agent collaboration modules, enabling automatic analysis of user instructions and the design of task pipelines with only natural language and device screenshots as inputs. Despite the increased human-machine interaction efficiency, the security risks of MLLM-based mobile agent systems have not been systematically studied. Existing security benchmarks for agents mainly focus on Web scenarios, and the attack techniques against MLLMs are also limited in the mobile agent scenario. To close these gaps, this paper proposes a mobile agent security matrix covering 3 functional modules of the agent systems. Based on the security matrix, this paper proposes 4 realistic attack paths and verifies these attack paths through 8 attack methods. By analyzing the attack results, this paper reveals that MLLM-based mobile agent systems are not only vulnerable to multiple traditional attacks, but also raise new security concerns previously unconsidered. This paper highlights the need for security awareness in the design of MLLM-based systems and paves the way for future research on attacks and defense methods.

Social media platforms are hubs for multimodal information exchange, encompassing text, images, and videos, making it challenging for machines to comprehend the information or emotions associated with interactions in online spaces. Multimodal Large Language Models (MLLMs) have emerged as a promising solution to address these challenges, yet struggle with accurately interpreting human emotions and complex contents like misinformation. This paper introduces MM-Soc, a comprehensive benchmark designed to evaluate MLLMs' understanding of multimodal social media content. MM-Soc compiles prominent multimodal datasets and incorporates a novel large-scale YouTube tagging dataset, targeting a range of tasks from misinformation detection, hate speech detection, and social context generation. Through our exhaustive evaluation on ten size-variants of four open-source MLLMs, we have identified significant performance disparities, highlighting the need for advancements in models' social understanding capabilities. Our analysis reveals that, in a zero-shot setting, various types of MLLMs generally exhibit difficulties in handling social media tasks. However, MLLMs demonstrate performance improvements post fine-tuning, suggesting potential pathways for improvement.

Generative artificial intelligence (AI) systems based on large-scale pretrained foundation models (PFMs) such as vision-language models, large language models (LLMs), diffusion models and vision-language-action (VLA) models have demonstrated the ability to solve complex and truly non-trivial AI problems in a wide variety of domains and contexts. Multimodal large language models (MLLMs), in particular, learn from vast and diverse data sources, allowing rich and nuanced representations of the world and, thereby, providing extensive capabilities, including the ability to reason, engage in meaningful dialog; collaborate with humans and other agents to jointly solve complex problems; and understand social and emotional aspects of humans. Despite this impressive feat, the cognitive abilities of state-of-the-art LLMs trained on large-scale datasets are still superficial and brittle. Consequently, generic LLMs are severely limited in their generalist capabilities. A number of foundational problems -- embodiment, symbol grounding, causality and memory -- are required to be addressed for LLMs to attain human-level general intelligence. These concepts are more aligned with human cognition and provide LLMs with inherent human-like cognitive properties that support the realization of physically-plausible, semantically meaningful, flexible and more generalizable knowledge and intelligence. In this work, we discuss the aforementioned foundational issues and survey state-of-the art approaches for implementing these concepts in LLMs. Specifically, we discuss how the principles of embodiment, symbol grounding, causality and memory can be leveraged toward the attainment of artificial general intelligence (AGI) in an organic manner.

Large foundation models have demonstrated a great ability to achieve general human-level intelligence far beyond traditional approaches. As the technique keeps attracting attention from the AI community, more and more large foundation models have become publically available. However, most of those models exhibit a major deficiency in specialized-task applications, where the step of finetuning is still required for obtaining satisfactory performance. As the number of available models and specialized tasks keeps growing, the job of general finetuning becomes highly nontrivial. In this paper, we take the first step to address this issue. We introduce an extensible and lightweight toolkit, LMFlow, which aims to simplify the finetuning and inference of general large foundation models. LMFlow offers a complete finetuning workflow for a large foundation model to support personalized training with limited computing resources. Furthermore, it supports continuous pretraining, instruction tuning, parameter-efficient finetuning, alignment tuning, and large model inference, along with carefully designed and extensible APIs. This toolkit has been thoroughly tested and is available at https://github.com/OptimalScale/LMFlow.

This paper introduces a new approach to using Large Language Models (LLMs) for classification tasks, which are typically handled using Machine Learning (ML) models. Unlike ML models that rely heavily on data cleaning and feature engineering, this method streamlines the process using LLMs. This paper proposes a new concept called "Language Model Learning (LML)" powered by a new method called "Data-Augmented Prediction (DAP)". The classification is performed by LLMs using a method similar to humans manually exploring and understanding the data and deciding classifications using data as a reference. Training data is summarized and evaluated to determine the features that lead to the classification of each label the most. In the process of DAP, the system uses the data summary to automatically create a query, which is used to retrieve relevant rows from the dataset. A classification is generated by the LLM using data summary and relevant rows, ensuring satisfactory accuracy even with complex data. Usage of data summary and similar data in DAP ensures context-aware decision-making. The proposed method uses the words "Act as an Explainable Machine Learning Model" in the prompt to enhance the interpretability of the predictions by allowing users to review the logic behind each prediction. In some test cases, the system scored an accuracy above 90%, proving the effectiveness of the system and its potential to outperform conventional ML models in various scenarios. The code is available at https://github.com/Pro-GenAI/LML-DAP

This paper introduces M^{3}-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M^{3}-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M^{3}-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M^{3}-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M^{3}-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

Online GUI navigation on mobile devices has driven a lot of attention recent years since it contributes to many real-world applications. With the rapid development of large language models (LLM), multimodal large language models (MLLM) have tremendous potential on this task. However, existing MLLMs need high quality data to improve its abilities of making the correct navigation decisions according to the human user inputs. In this paper, we developed a novel and highly valuable dataset, named E-ANT, as the first Chinese GUI navigation dataset that contains real human behaviour and high quality screenshots with annotations, containing nearly 40,000 real human traces over 5000+ different tinyAPPs. Furthermore, we evaluate various powerful MLLMs on E-ANT and show their experiments results with sufficient ablations. We believe that our proposed dataset will be beneficial for both the evaluation and development of GUI navigation and LLM/MLLM decision-making capabilities.

Decision-focused learning (DFL) is an emerging paradigm that integrates machine learning (ML) and constrained optimization to enhance decision quality by training ML models in an end-to-end system. This approach shows significant potential to revolutionize combinatorial decision-making in real-world applications that operate under uncertainty, where estimating unknown parameters within decision models is a major challenge. This paper presents a comprehensive review of DFL, providing an in-depth analysis of both gradient-based and gradient-free techniques used to combine ML and constrained optimization. It evaluates the strengths and limitations of these techniques and includes an extensive empirical evaluation of eleven methods across seven problems. The survey also offers insights into recent advancements and future research directions in DFL. Code and benchmark: https://github.com/PredOpt/predopt-benchmarks

The remarkable success of the autoregressive paradigm has made significant advancement in Multimodal Large Language Models (MLLMs), with powerful models like Show-o, Transfusion and Emu3 achieving notable progress in unified image understanding and generation. For the first time, we uncover a common phenomenon: the understanding capabilities of MLLMs are typically stronger than their generative capabilities, with a significant gap between the two. Building on this insight, we propose HermesFlow, a simple yet general framework designed to seamlessly bridge the gap between understanding and generation in MLLMs. Specifically, we take the homologous data as input to curate homologous preference data of both understanding and generation. Through Pair-DPO and self-play iterative optimization, HermesFlow effectively aligns multimodal understanding and generation using homologous preference data. Extensive experiments demonstrate the significant superiority of our approach over prior methods, particularly in narrowing the gap between multimodal understanding and generation. These findings highlight the potential of HermesFlow as a general alignment framework for next-generation multimodal foundation models. Code: https://github.com/Gen-Verse/HermesFlow

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called nabla^2DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level (omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Over the past few years, due to the rapid development of machine learning (ML) models for weather forecasting, state-of-the-art ML models have shown superior performance compared to the European Centre for Medium-Range Weather Forecasts (ECMWF)'s high-resolution forecast (HRES) in 10-day forecasts at a spatial resolution of 0.25 degree. However, the challenge remains to perform comparably to the ECMWF ensemble mean (EM) in 15-day forecasts. Previous studies have demonstrated the importance of mitigating the accumulation of forecast errors for effective long-term forecasts. Despite numerous efforts to reduce accumulation errors, including autoregressive multi-time step loss, using a single model is found to be insufficient to achieve optimal performance in both short and long lead times. Therefore, we present FuXi, a cascaded ML weather forecasting system that provides 15-day global forecasts with a temporal resolution of 6 hours and a spatial resolution of 0.25 degree. FuXi is developed using 39 years of the ECMWF ERA5 reanalysis dataset. The performance evaluation, based on latitude-weighted root mean square error (RMSE) and anomaly correlation coefficient (ACC), demonstrates that FuXi has comparable forecast performance to ECMWF EM in 15-day forecasts, making FuXi the first ML-based weather forecasting system to accomplish this achievement.

Recent advances in Large Language Models (LLMs) have demonstrated significant potential in the field of Recommendation Systems (RSs). Most existing studies have focused on converting user behavior logs into textual prompts and leveraging techniques such as prompt tuning to enable LLMs for recommendation tasks. Meanwhile, research interest has recently grown in multimodal recommendation systems that integrate data from images, text, and other sources using modality fusion techniques. This introduces new challenges to the existing LLM-based recommendation paradigm which relies solely on text modality information. Moreover, although Multimodal Large Language Models (MLLMs) capable of processing multi-modal inputs have emerged, how to equip MLLMs with multi-modal recommendation capabilities remains largely unexplored. To this end, in this paper, we propose the Multimodal Large Language Model-enhanced Multimodaln Sequential Recommendation (MLLM-MSR) model. To capture the dynamic user preference, we design a two-stage user preference summarization method. Specifically, we first utilize an MLLM-based item-summarizer to extract image feature given an item and convert the image into text. Then, we employ a recurrent user preference summarization generation paradigm to capture the dynamic changes in user preferences based on an LLM-based user-summarizer. Finally, to enable the MLLM for multi-modal recommendation task, we propose to fine-tune a MLLM-based recommender using Supervised Fine-Tuning (SFT) techniques. Extensive evaluations across various datasets validate the effectiveness of MLLM-MSR, showcasing its superior ability to capture and adapt to the evolving dynamics of user preferences.

Multimodal large language models (MLLMs) are designed to process and integrate information from multiple sources, such as text, speech, images, and videos. Despite its success in language understanding, it is critical to evaluate the performance of downstream tasks for better human-centric applications. This paper assesses the application of MLLMs with 5 crucial abilities for affective computing, spanning from visual affective tasks and reasoning tasks. The results show that \gpt has high accuracy in facial action unit recognition and micro-expression detection while its general facial expression recognition performance is not accurate. We also highlight the challenges of achieving fine-grained micro-expression recognition and the potential for further study and demonstrate the versatility and potential of \gpt for handling advanced tasks in emotion recognition and related fields by integrating with task-related agents for more complex tasks, such as heart rate estimation through signal processing. In conclusion, this paper provides valuable insights into the potential applications and challenges of MLLMs in human-centric computing. Our interesting examples are at https://github.com/EnVision-Research/GPT4Affectivity.

This report introduces xGen-MM (also known as BLIP-3), a framework for developing Large Multimodal Models (LMMs). The framework comprises meticulously curated datasets, a training recipe, model architectures, and a resulting suite of LMMs. xGen-MM, short for xGen-MultiModal, expands the Salesforce xGen initiative on foundation AI models. Our models undergo rigorous evaluation across a range of tasks, including both single and multi-image benchmarks. Our pre-trained base model exhibits strong in-context learning capabilities and the instruction-tuned model demonstrates competitive performance among open-source LMMs with similar model sizes. In addition, we introduce a safety-tuned model with DPO, aiming to mitigate harmful behaviors such as hallucinations and improve safety. We open-source our models, curated large-scale datasets, and our fine-tuning codebase to facilitate further advancements in LMM research. Associated resources will be available on our project page above.

Softmax attention is the principle backbone of foundation models for various artificial intelligence applications, yet its quadratic complexity in sequence length can limit its inference throughput in long-context settings. To address this challenge, alternative architectures such as linear attention, State Space Models (SSMs), and Recurrent Neural Networks (RNNs) have been considered as more efficient alternatives. While connections between these approaches exist, such models are commonly developed in isolation and there is a lack of theoretical understanding of the shared principles underpinning these architectures and their subtle differences, greatly influencing performance and scalability. In this paper, we introduce the Dynamical Systems Framework (DSF), which allows a principled investigation of all these architectures in a common representation. Our framework facilitates rigorous comparisons, providing new insights on the distinctive characteristics of each model class. For instance, we compare linear attention and selective SSMs, detailing their differences and conditions under which both are equivalent. We also provide principled comparisons between softmax attention and other model classes, discussing the theoretical conditions under which softmax attention can be approximated. Additionally, we substantiate these new insights with empirical validations and mathematical arguments. This shows the DSF's potential to guide the systematic development of future more efficient and scalable foundation models.

This open access book provides a comprehensive overview of the state of the art in research and applications of Foundation Models and is intended for readers familiar with basic Natural Language Processing (NLP) concepts. Over the recent years, a revolutionary new paradigm has been developed for training models for NLP. These models are first pre-trained on large collections of text documents to acquire general syntactic knowledge and semantic information. Then, they are fine-tuned for specific tasks, which they can often solve with superhuman accuracy. When the models are large enough, they can be instructed by prompts to solve new tasks without any fine-tuning. Moreover, they can be applied to a wide range of different media and problem domains, ranging from image and video processing to robot control learning. Because they provide a blueprint for solving many tasks in artificial intelligence, they have been called Foundation Models. After a brief introduction to basic NLP models the main pre-trained language models BERT, GPT and sequence-to-sequence transformer are described, as well as the concepts of self-attention and context-sensitive embedding. Then, different approaches to improving these models are discussed, such as expanding the pre-training criteria, increasing the length of input texts, or including extra knowledge. An overview of the best-performing models for about twenty application areas is then presented, e.g., question answering, translation, story generation, dialog systems, generating images from text, etc. For each application area, the strengths and weaknesses of current models are discussed, and an outlook on further developments is given. In addition, links are provided to freely available program code. A concluding chapter summarizes the economic opportunities, mitigation of risks, and potential developments of AI.

Apache Spark is a popular open-source platform for large-scale data processing that is well-suited for iterative machine learning tasks. In this paper we present MLlib, Spark's open-source distributed machine learning library. MLlib provides efficient functionality for a wide range of learning settings and includes several underlying statistical, optimization, and linear algebra primitives. Shipped with Spark, MLlib supports several languages and provides a high-level API that leverages Spark's rich ecosystem to simplify the development of end-to-end machine learning pipelines. MLlib has experienced a rapid growth due to its vibrant open-source community of over 140 contributors, and includes extensive documentation to support further growth and to let users quickly get up to speed.

Forecasts of future events are essential inputs into informed decision-making. Machine learning (ML) systems have the potential to deliver forecasts at scale, but there is no framework for evaluating the accuracy of ML systems on a standardized set of forecasting questions. To address this gap, we introduce ForecastBench: a dynamic benchmark that evaluates the accuracy of ML systems on an automatically generated and regularly updated set of 1,000 forecasting questions. To avoid any possibility of data leakage, ForecastBench is comprised solely of questions about future events that have no known answer at the time of submission. We quantify the capabilities of current ML systems by collecting forecasts from expert (human) forecasters, the general public, and LLMs on a random subset of questions from the benchmark (N=200). While LLMs have achieved super-human performance on many benchmarks, they perform less well here: expert forecasters outperform the top-performing LLM (p-value <0.001). We display system and human scores in a public leaderboard at www.forecastbench.org.

With the booming demand for machine learning applications, it has been recognized that the number of knowledgeable data scientists can not scale with the growing data volumes and application needs in our digital world. In response to this demand, several automated machine learning (AutoML) frameworks have been developed to fill the gap of human expertise by automating the process of building machine learning pipelines. Each framework comes with different heuristics-based design decisions. In this study, we present a comprehensive evaluation and comparison of the performance characteristics of six popular AutoML frameworks, namely, AutoWeka, AutoSKlearn, TPOT, Recipe, ATM, and SmartML, across 100 data sets from established AutoML benchmark suites. Our experimental evaluation considers different aspects for its comparison, including the performance impact of several design decisions, including time budget, size of search space, meta-learning, and ensemble construction. The results of our study reveal various interesting insights that can significantly guide and impact the design of AutoML frameworks.

We explore the integration of Kolmogorov Networks (KANs) into molecular dynamics (MD) simulations to improve interatomic potentials. We propose that widely used potentials, such as the Lennard-Jones (LJ) potential, the embedded atom model (EAM), and artificial neural network (ANN) potentials, can be interpreted within the KAN framework. Specifically, we demonstrate that the descriptors for ANN potentials, typically constructed using polynomials, can be redefined using KAN's non-linear functions. By employing linear or cubic spline interpolations for these KAN functions, we show that the computational cost of evaluating ANN potentials and their derivatives is reduced.

We propose a machine learning method to model molecular tensorial quantities, namely the magnetic anisotropy tensor, based on the Gaussian-moment neural-network approach. We demonstrate that the proposed methodology can achieve an accuracy of 0.3--0.4 cm^{-1} and has excellent generalization capability for out-of-sample configurations. Moreover, in combination with machine-learned interatomic potential energies based on Gaussian moments, our approach can be applied to study the dynamic behavior of magnetic anisotropy tensors and provide a unique insight into spin-phonon relaxation.

Multimodal Large Language Models (MLLMs) have shown significant promise in various applications, leading to broad interest from researchers and practitioners alike. However, a comprehensive evaluation of their long-context capabilities remains underexplored. To address these gaps, we introduce the MultiModal Needle-in-a-haystack (MMNeedle) benchmark, specifically designed to assess the long-context capabilities of MLLMs. Besides multi-image input, we employ image stitching to further increase the input context length, and develop a protocol to automatically generate labels for sub-image level retrieval. Essentially, MMNeedle evaluates MLLMs by stress-testing their capability to locate a target sub-image (needle) within a set of images (haystack) based on textual instructions and descriptions of image contents. This setup necessitates an advanced understanding of extensive visual contexts and effective information retrieval within long-context image inputs. With this benchmark, we evaluate state-of-the-art MLLMs, encompassing both API-based and open-source models. The findings reveal that GPT-4o consistently surpasses other models in long-context scenarios, but suffers from hallucination problems in negative samples, i.e., when needles are not in the haystacks. Our comprehensive long-context evaluation of MLLMs also sheds lights on the considerable performance gap between API-based and open-source models. All the code, data, and instructions required to reproduce the main results are available at https://github.com/Wang-ML-Lab/multimodal-needle-in-a-haystack.

Multimodal Large Language Models (mLLMs) are trained on a large amount of text-image data. While most mLLMs are trained on caption-like data only, Alayrac et al. [2022] showed that additionally training them on interleaved sequences of text and images can lead to the emergence of in-context learning capabilities. However, the dataset they used, M3W, is not public and is only in English. There have been attempts to reproduce their results but the released datasets are English-only. In contrast, current multilingual and multimodal datasets are either composed of caption-like only or medium-scale or fully private data. This limits mLLM research for the 7,000 other languages spoken in the world. We therefore introduce mOSCAR, to the best of our knowledge the first large-scale multilingual and multimodal document corpus crawled from the web. It covers 163 languages, 315M documents, 214B tokens and 1.2B images. We carefully conduct a set of filtering and evaluation steps to make sure mOSCAR is sufficiently safe, diverse and of good quality. We additionally train two types of multilingual model to prove the benefits of mOSCAR: (1) a model trained on a subset of mOSCAR and captioning data and (2) a model train on captioning data only. The model additionally trained on mOSCAR shows a strong boost in few-shot learning performance across various multilingual image-text tasks and benchmarks, confirming previous findings for English-only mLLMs.

Built on the power of LLMs, numerous multimodal large language models (MLLMs) have recently achieved remarkable performance on various vision-language tasks across multiple benchmarks. However, most existing MLLMs and benchmarks primarily focus on single-image input scenarios, leaving the performance of MLLMs when handling realistic multiple images remain underexplored. Although a few benchmarks consider multiple images, their evaluation dimensions and samples are very limited. Therefore, in this paper, we propose a new benchmark MIBench, to comprehensively evaluate fine-grained abilities of MLLMs in multi-image scenarios. Specifically, MIBench categorizes the multi-image abilities into three scenarios: multi-image instruction (MII), multimodal knowledge-seeking (MKS) and multimodal in-context learning (MIC), and constructs 13 tasks with a total of 13K annotated samples. During data construction, for MII and MKS, we extract correct options from manual annotations and create challenging distractors to obtain multiple-choice questions. For MIC, to enable an in-depth evaluation, we set four sub-tasks and transform the original datasets into in-context learning formats. We evaluate several open-source MLLMs and close-source MLLMs on the proposed MIBench. The results reveal that although current models excel in single-image tasks, they exhibit significant shortcomings when faced with multi-image inputs, such as confused fine-grained perception, limited multi-image reasoning, and unstable in-context learning. The annotated data in MIBench is available at https://huggingface.co/datasets/StarBottle/MIBench.

Large Language Models (LLMs) and Multimodal Large Language Models (MLLMs) have made significant advancements in reasoning capabilities. However, they still face challenges such as high computational demands and privacy concerns. This paper focuses on developing efficient Small Language Models (SLMs) and Multimodal Small Language Models (MSLMs) that retain competitive reasoning abilities. We introduce a novel training pipeline that enhances reasoning capabilities and facilitates deployment on edge devices, achieving state-of-the-art performance while minimizing development costs. \InfR~ aims to advance AI systems by improving reasoning, reducing adoption barriers, and addressing privacy concerns through smaller model sizes. Resources are available at https://github. com/Reallm-Labs/InfiR.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we introduce Joint Multi-domain Pre-training (JMP), a supervised pre-training strategy that simultaneously trains on multiple datasets from different chemical domains, treating each dataset as a unique pre-training task within a multi-task framework. Our combined training dataset consists of sim120M systems from OC20, OC22, ANI-1x, and Transition-1x. We evaluate performance and generalization by fine-tuning over a diverse set of downstream tasks and datasets including: QM9, rMD17, MatBench, QMOF, SPICE, and MD22. JMP demonstrates an average improvement of 59% over training from scratch, and matches or sets state-of-the-art on 34 out of 40 tasks. Our work highlights the potential of pre-training strategies that utilize diverse data to advance property prediction across chemical domains, especially for low-data tasks.

Cricket, "a Gentleman's Game", is a prominent sport rising worldwide. Due to the rising competitiveness of the sport, players and team management have become more professional with their approach. Prior studies predicted individual performance or chose the best team but did not highlight the batter's potential. On the other hand, our research aims to evaluate a player's impact while considering his control in various circumstances. This paper seeks to understand the conundrum behind this impactful performance by determining how much control a player has over the circumstances and generating the "Effective Runs",a new measure we propose. We first gathered the fundamental cricket data from open-source datasets; however, variables like pitch, weather, and control were not readily available for all matches. As a result, we compiled our corpus data by analyzing the commentary of the match summaries. This gave us an insight into the particular game's weather and pitch conditions. Furthermore, ball-by-ball inspection from the commentary led us to determine the control of the shots played by the batter. We collected data for the entire One Day International career, up to February 2022, of 3 prominent cricket players: Rohit G Sharma, David A Warner, and Kane S Williamson. Lastly, to prepare the dataset, we encoded, scaled, and split the dataset to train and test Machine Learning Algorithms. We used Multiple Linear Regression (MLR), Polynomial Regression, Support Vector Regression (SVR), Decision Tree Regression, and Random Forest Regression on each player's data individually to train them and predict the Impact the player will have on the game. Multiple Linear Regression and Random Forest give the best predictions accuracy of 90.16 percent and 87.12 percent, respectively.

Multimodal large language models (MLLMs) like LLaVA and GPT-4(V) enable general-purpose conversations about images with the language modality. As off-the-shelf MLLMs may have limited capabilities on images from domains like dermatology and agriculture, they must be fine-tuned to unlock domain-specific applications. The prevalent architecture of current open-source MLLMs comprises two major modules: an image-language (cross-modal) projection network and a large language model. It is desirable to understand the roles of these two modules in modeling domain-specific visual attributes to inform the design of future models and streamline the interpretability efforts on the current models. To this end, via experiments on 4 datasets and under 2 fine-tuning settings, we find that as the MLLM is fine-tuned, it indeed gains domain-specific visual capabilities, but the updates do not lead to the projection extracting relevant domain-specific visual attributes. Our results indicate that the domain-specific visual attributes are modeled by the LLM, even when only the projection is fine-tuned. Through this study, we offer a potential reinterpretation of the role of cross-modal projections in MLLM architectures. Projection webpage: https://claws-lab.github.io/projection-in-MLLMs/

Multi-Sensor Fusion (MSF) based perception systems have been the foundation in supporting many industrial applications and domains, such as self-driving cars, robotic arms, and unmanned aerial vehicles. Over the past few years, the fast progress in data-driven artificial intelligence (AI) has brought a fast-increasing trend to empower MSF systems by deep learning techniques to further improve performance, especially on intelligent systems and their perception systems. Although quite a few AI-enabled MSF perception systems and techniques have been proposed, up to the present, limited benchmarks that focus on MSF perception are publicly available. Given that many intelligent systems such as self-driving cars are operated in safety-critical contexts where perception systems play an important role, there comes an urgent need for a more in-depth understanding of the performance and reliability of these MSF systems. To bridge this gap, we initiate an early step in this direction and construct a public benchmark of AI-enabled MSF-based perception systems including three commonly adopted tasks (i.e., object detection, object tracking, and depth completion). Based on this, to comprehensively understand MSF systems' robustness and reliability, we design 14 common and realistic corruption patterns to synthesize large-scale corrupted datasets. We further perform a systematic evaluation of these systems through our large-scale evaluation. Our results reveal the vulnerability of the current AI-enabled MSF perception systems, calling for researchers and practitioners to take robustness and reliability into account when designing AI-enabled MSF.

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown rapidly. This growth encompasses not only more materials, but also a greater variety and quantity of their associated properties. Existing machine learning efforts in materials science focus primarily on single-modality tasks, i.e., relationships between materials and a single physical property, thus not taking advantage of the rich and multimodal set of material properties. Here, we introduce Multimodal Learning for Materials (MultiMat), which enables self-supervised multi-modality training of foundation models for materials. We demonstrate our framework's potential using data from the Materials Project database on multiple axes: (i) MultiMat achieves state-of-the-art performance for challenging material property prediction tasks; (ii) MultiMat enables novel and accurate material discovery via latent space similarity, enabling screening for stable materials with desired properties; and (iii) MultiMat encodes interpretable emergent features that may provide novel scientific insights.

Foundation models (FM), such as large language models (LLMs), which are large-scale machine learning (ML) models, have demonstrated remarkable adaptability in various downstream software engineering (SE) tasks, such as code completion, code understanding, and software development. As a result, FM leaderboards, especially those hosted on cloud platforms, have become essential tools for SE teams to compare and select the best third-party FMs for their specific products and purposes. However, the lack of standardized guidelines for FM evaluation and comparison threatens the transparency of FM leaderboards and limits stakeholders' ability to perform effective FM selection. As a first step towards addressing this challenge, our research focuses on understanding how these FM leaderboards operate in real-world scenarios ("leaderboard operations") and identifying potential leaderboard pitfalls and areas for improvement ("leaderboard smells"). In this regard, we perform a multivocal literature review to collect up to 721 FM leaderboards, after which we examine their documentation and engage in direct communication with leaderboard operators to understand their workflow patterns. Using card sorting and negotiated agreement, we identify 5 unique workflow patterns and develop a domain model that outlines the essential components and their interaction within FM leaderboards. We then identify 8 unique types of leaderboard smells in LBOps. By mitigating these smells, SE teams can improve transparency, accountability, and collaboration in current LBOps practices, fostering a more robust and responsible ecosystem for FM comparison and selection.

Background. The rapid and growing popularity of machine learning (ML) applications has led to an increasing interest in MLOps, that is, the practice of continuous integration and deployment (CI/CD) of ML-enabled systems. Aims. Since changes may affect not only the code but also the ML model parameters and the data themselves, the automation of traditional CI/CD needs to be extended to manage model retraining in production. Method. In this paper, we present an initial investigation of the MLOps practices implemented in a set of ML-enabled systems retrieved from GitHub, focusing on GitHub Actions and CML, two solutions to automate the development workflow. Results. Our preliminary results suggest that the adoption of MLOps workflows in open-source GitHub projects is currently rather limited. Conclusions. Issues are also identified, which can guide future research work.

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

Humans are prone to cognitive distortions -- biased thinking patterns that lead to exaggerated responses to specific stimuli, albeit in very different contexts. This paper demonstrates that advanced Multimodal Large Language Models (MLLMs) exhibit similar tendencies. While these models are designed to respond queries under safety mechanism, they sometimes reject harmless queries in the presence of certain visual stimuli, disregarding the benign nature of their contexts. As the initial step in investigating this behavior, we identify three types of stimuli that trigger the oversensitivity of existing MLLMs: Exaggerated Risk, Negated Harm, and Counterintuitive Interpretation. To systematically evaluate MLLMs' oversensitivity to these stimuli, we propose the Multimodal OverSenSitivity Benchmark (MOSSBench). This toolkit consists of 300 manually collected benign multimodal queries, cross-verified by third-party reviewers (AMT). Empirical studies using MOSSBench on 20 MLLMs reveal several insights: (1). Oversensitivity is prevalent among SOTA MLLMs, with refusal rates reaching up to 76% for harmless queries. (2). Safer models are more oversensitive: increasing safety may inadvertently raise caution and conservatism in the model's responses. (3). Different types of stimuli tend to cause errors at specific stages -- perception, intent reasoning, and safety judgement -- in the response process of MLLMs. These findings highlight the need for refined safety mechanisms that balance caution with contextually appropriate responses, improving the reliability of MLLMs in real-world applications. We make our project available at https://turningpoint-ai.github.io/MOSSBench/.

The remarkable progress of Multi-modal Large Language Models (MLLMs) has attracted significant attention due to their superior performance in visual contexts. However, their capabilities in turning visual figure to executable code, have not been evaluated thoroughly. To address this, we introduce Plot2Code, a comprehensive visual coding benchmark designed for a fair and in-depth assessment of MLLMs. We carefully collect 132 manually selected high-quality matplotlib plots across six plot types from publicly available matplotlib galleries. For each plot, we carefully offer its source code, and an descriptive instruction summarized by GPT-4. This approach enables Plot2Code to extensively evaluate MLLMs' code capabilities across various input modalities. Furthermore, we propose three automatic evaluation metrics, including code pass rate, text-match ratio, and GPT-4V overall rating, for a fine-grained assessment of the output code and rendered images. Instead of simply judging pass or fail, we employ GPT-4V to make an overall judgement between the generated and reference images, which has been shown to be consistent with human evaluation. The evaluation results, which include analyses of 14 MLLMs such as the proprietary GPT-4V, Gemini-Pro, and the open-sourced Mini-Gemini, highlight the substantial challenges presented by Plot2Code. With Plot2Code, we reveal that most existing MLLMs struggle with visual coding for text-dense plots, heavily relying on textual instruction. We hope that the evaluation results from Plot2Code on visual coding will guide the future development of MLLMs. All data involved with Plot2Code are available at https://huggingface.co/datasets/TencentARC/Plot2Code.

This survey and application guide to multimodal large language models(MLLMs) explores the rapidly developing field of MLLMs, examining their architectures, applications, and impact on AI and Generative Models. Starting with foundational concepts, we delve into how MLLMs integrate various data types, including text, images, video and audio, to enable complex AI systems for cross-modal understanding and generation. It covers essential topics such as training methods, architectural components, and practical applications in various fields, from visual storytelling to enhanced accessibility. Through detailed case studies and technical analysis, the text examines prominent MLLM implementations while addressing key challenges in scalability, robustness, and cross-modal learning. Concluding with a discussion of ethical considerations, responsible AI development, and future directions, this authoritative resource provides both theoretical frameworks and practical insights. It offers a balanced perspective on the opportunities and challenges in the development and deployment of MLLMs, and is highly valuable for researchers, practitioners, and students interested in the intersection of natural language processing and computer vision.

Recently, the astonishing performance of large language models (LLMs) in natural language comprehension and generation tasks triggered lots of exploration of using them as central controllers to build agent systems. Multiple studies focus on bridging the LLMs to external tools to extend the application scenarios. However, the current LLMs' perceiving tool-use ability is limited to a single text query, which may result in ambiguity in understanding the users' real intentions. LLMs are expected to eliminate that by perceiving the visual- or auditory-grounded instructions' information. Therefore, in this paper, we propose MLLM-Tool, a system incorporating open-source LLMs and multi-modal encoders so that the learnt LLMs can be conscious of multi-modal input instruction and then select the function-matched tool correctly. To facilitate the evaluation of the model's capability, we collect a dataset featured by consisting of multi-modal input tools from HuggingFace. Another important feature of our dataset is that our dataset also contains multiple potential choices for the same instruction due to the existence of identical functions and synonymous functions, which provides more potential solutions for the same query. The experiments reveal that our MLLM-Tool is capable of recommending appropriate tools for multi-modal instructions. Codes and data are available at https://github.com/MLLM-Tool/MLLM-Tool.

As multimodal large language models (MLLMs) advance rapidly, rigorous evaluation has become essential, providing further guidance for their development. In this work, we focus on a unified and robust evaluation of vision perception abilities, the foundational skill of MLLMs. We find that existing perception benchmarks, each focusing on different question types, domains, and evaluation metrics, introduce significant evaluation variance, complicating comprehensive assessments of perception abilities when relying on any single benchmark. To address this, we introduce AbilityLens, a unified benchmark designed to evaluate MLLMs across six key perception abilities, focusing on both accuracy and stability, with each ability encompassing diverse question types, domains, and metrics. With the assistance of AbilityLens, we: (1) identify the strengths and weaknesses of current models, highlighting stability patterns and revealing a notable performance gap between open-source and closed-source models; (2) introduce an online evaluation mode, which uncovers interesting ability conflict and early convergence phenomena during MLLM training; and (3) design a simple ability-specific model merging method that combines the best ability checkpoint from early training stages, effectively mitigating performance decline due to ability conflict. The benchmark and online leaderboard will be released soon.

Machine learning (ML) has become a ubiquitous tool across various domains of data mining and big data analysis. The efficacy of ML models depends heavily on high-quality datasets, which are often complicated by the presence of missing values. Consequently, the performance and generalization of ML models are at risk in the face of such datasets. This paper aims to examine the nuanced impact of missing values on ML workflows, including their types, causes, and consequences. Our analysis focuses on the challenges posed by missing values, including biased inferences, reduced predictive power, and increased computational burdens. The paper further explores strategies for handling missing values, including imputation techniques and removal strategies, and investigates how missing values affect model evaluation metrics and introduces complexities in cross-validation and model selection. The study employs case studies and real-world examples to illustrate the practical implications of addressing missing values. Finally, the discussion extends to future research directions, emphasizing the need for handling missing values ethically and transparently. The primary goal of this paper is to provide insights into the pervasive impact of missing values on ML models and guide practitioners toward effective strategies for achieving robust and reliable model outcomes.

Recent advancements in multimodal large language models (MLLMs) have been noteworthy, yet, these general-domain MLLMs often fall short in their ability to comprehend and interact effectively with user interface (UI) screens. In this paper, we present Ferret-UI, a new MLLM tailored for enhanced understanding of mobile UI screens, equipped with referring, grounding, and reasoning capabilities. Given that UI screens typically exhibit a more elongated aspect ratio and contain smaller objects of interest (e.g., icons, texts) than natural images, we incorporate "any resolution" on top of Ferret to magnify details and leverage enhanced visual features. Specifically, each screen is divided into 2 sub-images based on the original aspect ratio (i.e., horizontal division for portrait screens and vertical division for landscape screens). Both sub-images are encoded separately before being sent to LLMs. We meticulously gather training samples from an extensive range of elementary UI tasks, such as icon recognition, find text, and widget listing. These samples are formatted for instruction-following with region annotations to facilitate precise referring and grounding. To augment the model's reasoning ability, we further compile a dataset for advanced tasks, including detailed description, perception/interaction conversations, and function inference. After training on the curated datasets, Ferret-UI exhibits outstanding comprehension of UI screens and the capability to execute open-ended instructions. For model evaluation, we establish a comprehensive benchmark encompassing all the aforementioned tasks. Ferret-UI excels not only beyond most open-source UI MLLMs, but also surpasses GPT-4V on all the elementary UI tasks.

Scientific innovation relies on detailed workflows, which include critical steps such as analyzing literature, generating ideas, validating these ideas, interpreting results, and inspiring follow-up research. However, scientific publications that document these workflows are extensive and unstructured. This makes it difficult for both human researchers and AI systems to effectively navigate and explore the space of scientific innovation. To address this issue, we introduce MASSW, a comprehensive text dataset on Multi-Aspect Summarization of Scientific Workflows. MASSW includes more than 152,000 peer-reviewed publications from 17 leading computer science conferences spanning the past 50 years. Using Large Language Models (LLMs), we automatically extract five core aspects from these publications -- context, key idea, method, outcome, and projected impact -- which correspond to five key steps in the research workflow. These structured summaries facilitate a variety of downstream tasks and analyses. The quality of the LLM-extracted summaries is validated by comparing them with human annotations. We demonstrate the utility of MASSW through multiple novel machine-learning tasks that can be benchmarked using this new dataset, which make various types of predictions and recommendations along the scientific workflow. MASSW holds significant potential for researchers to create and benchmark new AI methods for optimizing scientific workflows and fostering scientific innovation in the field. Our dataset is openly available at https://github.com/xingjian-zhang/massw.

As recent multi-modality large language models (MLLMs) have shown formidable proficiency on various complex tasks, there has been increasing attention on debating whether these models could eventually mirror human intelligence. However, existing benchmarks mainly focus on evaluating solely on task performance, such as the accuracy of identifying the attribute of an object. Combining well-developed cognitive science to understand the intelligence of MLLMs beyond superficial achievements remains largely unexplored. To this end, we introduce the first cognitive-driven multi-lingual and multi-modal benchmark to evaluate the general intelligence ability of MLLMs, dubbed M3GIA. Specifically, we identify five key cognitive factors based on the well-recognized Cattell-Horn-Carrol (CHC) model of intelligence and propose a novel evaluation metric. In addition, since most MLLMs are trained to perform in different languages, a natural question arises: is language a key factor influencing the cognitive ability of MLLMs? As such, we go beyond English to encompass other languages based on their popularity, including Chinese, French, Spanish, Portuguese and Korean, to construct our M3GIA. We make sure all the data relevant to the cultural backgrounds are collected from their native context to avoid English-centric bias. We collected a significant corpus of data from human participants, revealing that the most advanced MLLM reaches the lower boundary of human intelligence in English. Yet, there remains a pronounced disparity in the other five languages assessed. We also reveals an interesting winner takes all phenomenon that are aligned with the discovery in cognitive studies. Our benchmark will be open-sourced, with the aspiration of facilitating the enhancement of cognitive capabilities in MLLMs.

Humans possess the remarkable ability to foresee the future to a certain extent based on present observations, a skill we term as foresight minds. However, this capability remains largely under explored within existing Multimodal Large Language Models (MLLMs), hindering their capacity to learn the fundamental principles of how things operate and the intentions behind the observed subjects. To address this issue, we introduce the integration of future modeling into the existing learning frameworks of MLLMs. By utilizing the subject trajectory, a highly structured representation of a consecutive frame sequence, as a learning objective, we aim to bridge the gap between the past and the future. We propose two innovative methods to empower MLLMs with foresight minds, Foresight Pre-Training (FPT) and Foresight Instruction-Tuning (FIT), which are inspired by the modern learning paradigm of LLMs. Specifically, FPT jointly training various tasks centered on trajectories, enabling MLLMs to learn how to attend and predict entire trajectories from a given initial observation. Then, FIT requires MLLMs to first predict trajectories of related objects and then reason about potential future events based on them. Aided by FPT and FIT, we build a novel and unified MLLM named Merlin that supports multi-images input and analysis about potential actions of multiple objects for the future reasoning. Experimental results show Merlin powerful foresight minds with impressive performance on both future reasoning and visual comprehension tasks.

Machine Learning (ML) has the potential to revolutionise the field of automotive aerodynamics, enabling split-second flow predictions early in the design process. However, the lack of open-source training data for realistic road cars, using high-fidelity CFD methods, represents a barrier to their development. To address this, a high-fidelity open-source (CC-BY-SA) public dataset for automotive aerodynamics has been generated, based on 500 parametrically morphed variants of the widely-used DrivAer notchback generic vehicle. Mesh generation and scale-resolving CFD was executed using consistent and validated automatic workflows representative of the industrial state-of-the-art. Geometries and rich aerodynamic data are published in open-source formats. To our knowledge, this is the first large, public-domain dataset for complex automotive configurations generated using high-fidelity CFD.

Multimodal Large Language Models (MLLMs) have demonstrated an excellent understanding of images and 3D data. However, both modalities have shortcomings in holistically capturing the appearance and geometry of objects. Meanwhile, Neural Radiance Fields (NeRFs), which encode information within the weights of a simple Multi-Layer Perceptron (MLP), have emerged as an increasingly widespread modality that simultaneously encodes the geometry and photorealistic appearance of objects. This paper investigates the feasibility and effectiveness of ingesting NeRF into MLLM. We create LLaNA, the first general-purpose NeRF-language assistant capable of performing new tasks such as NeRF captioning and Q\&A. Notably, our method directly processes the weights of the NeRF's MLP to extract information about the represented objects without the need to render images or materialize 3D data structures. Moreover, we build a dataset of NeRFs with text annotations for various NeRF-language tasks with no human intervention. Based on this dataset, we develop a benchmark to evaluate the NeRF understanding capability of our method. Results show that processing NeRF weights performs favourably against extracting 2D or 3D representations from NeRFs.

While Large Language Models (LLMs) excel in world knowledge understanding, adapting them to specific subfields requires precise adjustments. Due to the model's vast scale, traditional global fine-tuning methods for large models can be computationally expensive and impact generalization. To address this challenge, a range of innovative Parameters-Efficient Fine-Tuning (PEFT) methods have emerged and achieved remarkable success in both LLMs and Large Vision-Language Models (LVLMs). In the medical domain, fine-tuning a medical Vision-Language Pretrained (VLP) model is essential for adapting it to specific tasks. Can the fine-tuning methods for large models be transferred to the medical field to enhance transfer learning efficiency? In this paper, we delve into the fine-tuning methods of LLMs and conduct extensive experiments to investigate the impact of fine-tuning methods for large models on the existing multimodal model in the medical domain from the training data level and the model structure level. We show the different impacts of fine-tuning methods for large models on medical VLMs and develop the most efficient ways to fine-tune medical VLP models. We hope this research can guide medical domain researchers in optimizing VLMs' training costs, fostering the broader application of VLMs in healthcare fields. The code and dataset have been released at https://github.com/TIMMY-CHAN/MILE.

The rapid development of large language models (LLMs) has been witnessed in recent years. Based on the powerful LLMs, multi-modal LLMs (MLLMs) extend the modality from text to a broader spectrum of domains, attracting widespread attention due to the broader range of application scenarios. As LLMs and MLLMs rely on vast amounts of model parameters and data to achieve emergent capabilities, the importance of data is receiving increasingly widespread attention and recognition. Tracing and analyzing recent data-oriented works for MLLMs, we find that the development of models and data is not two separate paths but rather interconnected. On the one hand, vaster and higher-quality data contribute to better performance of MLLMs, on the other hand, MLLMs can facilitate the development of data. The co-development of multi-modal data and MLLMs requires a clear view of 1) at which development stage of MLLMs can specific data-centric approaches be employed to enhance which capabilities, and 2) by utilizing which capabilities and acting as which roles can models contribute to multi-modal data. To promote the data-model co-development for MLLM community, we systematically review existing works related to MLLMs from the data-model co-development perspective. A regularly maintained project associated with this survey is accessible at https://github.com/modelscope/data-juicer/blob/main/docs/awesome_llm_data.md.

Prior studies on the emergence in large models have primarily focused on how the functional capabilities of large language models (LLMs) scale with model size. Our research, however, transcends this traditional paradigm, aiming to deepen our understanding of the emergence within LLMs by placing a special emphasis not just on the model size but more significantly on the complex behavior of neuron interactions during the training process. By introducing the concepts of "self-organization" and "multifractal analysis," we explore how neuron interactions dynamically evolve during training, leading to "emergence," mirroring the phenomenon in natural systems where simple micro-level interactions give rise to complex macro-level behaviors. To quantitatively analyze the continuously evolving interactions among neurons in large models during training, we propose the Neuron-based Multifractal Analysis (NeuroMFA). Utilizing NeuroMFA, we conduct a comprehensive examination of the emergent behavior in LLMs through the lens of both model size and training process, paving new avenues for research into the emergence in large models.

Multi-modal Large Language Models (MLLMs) tuned on machine-generated instruction-following data have demonstrated remarkable performance in various multi-modal understanding and generation tasks. However, the hallucinations inherent in machine-generated data, which could lead to hallucinatory outputs in MLLMs, remain under-explored. This work aims to investigate various hallucinations (i.e., object, relation, attribute hallucinations) and mitigate those hallucinatory toxicities in large-scale machine-generated visual instruction datasets. Drawing on the human ability to identify factual errors, we present a novel hallucination detection and elimination framework, HalluciDoctor, based on the cross-checking paradigm. We use our framework to identify and eliminate hallucinations in the training data automatically. Interestingly, HalluciDoctor also indicates that spurious correlations arising from long-tail object co-occurrences contribute to hallucinations. Based on that, we execute counterfactual visual instruction expansion to balance data distribution, thereby enhancing MLLMs' resistance to hallucinations. Comprehensive experiments on hallucination evaluation benchmarks show that our method successfully mitigates 44.6% hallucinations relatively and maintains competitive performance compared to LLaVA.The source code will be released at https://github.com/Yuqifan1117/HalluciDoctor.

As machine learning models become increasingly larger, trained weakly supervised on large, possibly uncurated data sets, it becomes increasingly important to establish mechanisms for inspecting, interacting, and revising models to mitigate learning shortcuts and guarantee their learned knowledge is aligned with human knowledge. The recently proposed XIL framework was developed for this purpose, and several such methods have been introduced, each with individual motivations and methodological details. In this work, we provide a unification of various XIL methods into a single typology by establishing a common set of basic modules. In doing so, we pave the way for a principled comparison of existing, but, importantly, also future XIL approaches. In addition, we discuss existing and introduce novel measures and benchmarks for evaluating the overall abilities of a XIL method. Given this extensive toolbox, including our typology, measures, and benchmarks, we finally compare several recent XIL methods methodologically and quantitatively. In our evaluations, all methods prove to revise a model successfully. However, we found remarkable differences in individual benchmark tasks, revealing valuable application-relevant aspects for integrating these benchmarks in developing future methods.

Multimodal large language models (MLLMs) represent an evolutionary expansion in the capabilities of traditional large language models, enabling them to tackle challenges that surpass the scope of purely text-based applications. It leverages the knowledge previously encoded within these language models, thereby enhancing their applicability and functionality in the reign of multimodal contexts. Recent works investigate the adaptation of MLLMs to predict free-form answers as a generative task to solve medical visual question answering (Med-VQA) tasks. In this paper, we propose a parameter efficient framework for fine-tuning MLLM specifically tailored to Med-VQA applications, and empirically validate it on a public benchmark dataset. To accurately measure the performance, we employ human evaluation and the results reveal that our model achieves an overall accuracy of 81.9%, and outperforms the GPT-4v model by a significant margin of 26% absolute accuracy on closed-ended questions. The code will be available here: https://github.com/jinlHe/PeFoMed.

The rapid development of AI systems has been greatly influenced by the emergence of foundation models. A common approach for targeted problems involves fine-tuning these pre-trained foundation models for specific target tasks, resulting in a rapid spread of models fine-tuned across a diverse array of tasks. This work focuses on the problem of merging multiple fine-tunings of the same foundation model derived from a spectrum of auxiliary tasks. We introduce a new simple method, Model Breadcrumbs, which consists of a sparsely defined set of weights that carve out a trajectory within the weight space of a pre-trained model, enhancing task performance when traversed. These breadcrumbs are constructed by subtracting the weights from a pre-trained model before and after fine-tuning, followed by a sparsification process that eliminates weight outliers and negligible perturbations. Our experiments demonstrate the effectiveness of Model Breadcrumbs to simultaneously improve performance across multiple tasks. This contribution aligns with the evolving paradigm of updatable machine learning, reminiscent of the collaborative principles underlying open-source software development, fostering a community-driven effort to reliably update machine learning models. Our method is shown to be more efficient and unlike previous proposals does not require hyperparameter tuning for each new task added. Through extensive experimentation involving various models, tasks, and modalities we establish that integrating Model Breadcrumbs offers a simple, efficient, and highly effective approach for constructing multi-task models and facilitating updates to foundation models.

Despite the recent advancements in Multi-modal Large Language Models (MLLMs), understanding inter-object relations, i.e., interactions or associations between distinct objects, remains a major challenge for such models. This issue significantly hinders their advanced reasoning capabilities and is primarily due to the lack of large-scale, high-quality, and diverse multi-modal data essential for training and evaluating MLLMs. In this paper, we provide a taxonomy of inter-object relations and introduce Multi-Modal Relation Understanding (MMRel), a comprehensive dataset designed to bridge this gap by providing large-scale, high-quality and diverse data for studying inter-object relations with MLLMs. MMRel features three distinctive attributes: (i) It includes over 15K question-answer pairs, which are sourced from three distinct domains, ensuring large scale and high diversity; (ii) It contains a subset featuring highly unusual relations, on which MLLMs often fail due to hallucinations, thus are very challenging; (iii) It provides manually verified high-quality labels for inter-object relations. Thanks to these features, MMRel is ideal for evaluating MLLMs on relation understanding, as well as being used to fine-tune MLLMs to enhance relation understanding and even benefit overall performance in various vision-language tasks. Extensive experiments on various popular MLLMs validate the effectiveness of MMRel. Both MMRel dataset and the complete labeling scripts have been made publicly available.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

Multimodal Large Language Models (MLLMs) are gaining increasing popularity in both academia and industry due to their remarkable performance in various applications such as visual question answering, visual perception, understanding, and reasoning. Over the past few years, significant efforts have been made to examine MLLMs from multiple perspectives. This paper presents a comprehensive review of 180 benchmarks and evaluation for MLLMs, focusing on (1)perception and understanding, (2)cognition and reasoning, (3)specific domains, (4)key capabilities, and (5)other modalities. Finally, we discuss the limitations of the current evaluation methods for MLLMs and explore promising future directions. Our key argument is that evaluation should be regarded as a crucial discipline to better support the development of MLLMs. For more details, please visit our GitHub repository: https://github.com/swordlidev/Evaluation-Multimodal-LLMs-Survey.

When trying to gain better visibility into a machine learning model in order to understand and mitigate the associated risks, a potentially valuable source of evidence is: which training examples most contribute to a given behavior? Influence functions aim to answer a counterfactual: how would the model's parameters (and hence its outputs) change if a given sequence were added to the training set? While influence functions have produced insights for small models, they are difficult to scale to large language models (LLMs) due to the difficulty of computing an inverse-Hessian-vector product (IHVP). We use the Eigenvalue-corrected Kronecker-Factored Approximate Curvature (EK-FAC) approximation to scale influence functions up to LLMs with up to 52 billion parameters. In our experiments, EK-FAC achieves similar accuracy to traditional influence function estimators despite the IHVP computation being orders of magnitude faster. We investigate two algorithmic techniques to reduce the cost of computing gradients of candidate training sequences: TF-IDF filtering and query batching. We use influence functions to investigate the generalization patterns of LLMs, including the sparsity of the influence patterns, increasing abstraction with scale, math and programming abilities, cross-lingual generalization, and role-playing behavior. Despite many apparently sophisticated forms of generalization, we identify a surprising limitation: influences decay to near-zero when the order of key phrases is flipped. Overall, influence functions give us a powerful new tool for studying the generalization properties of LLMs.

Large Language Models (LLMs) are often described as being instances of foundation models - that is, models that transfer strongly across various tasks and conditions in few-show or zero-shot manner, while exhibiting scaling laws that predict function improvement when increasing the pre-training scale. These claims of excelling in different functions and tasks rely on measurements taken across various sets of standardized benchmarks showing high scores for such models. We demonstrate here a dramatic breakdown of function and reasoning capabilities of state-of-the-art models trained at the largest available scales which claim strong function, using a simple, short, conventional common sense problem formulated in concise natural language, easily solvable by humans. The breakdown is dramatic, as models also express strong overconfidence in their wrong solutions, while providing often non-sensical "reasoning"-like explanations akin to confabulations to justify and backup the validity of their clearly failed responses, making them sound plausible. Various standard interventions in an attempt to get the right solution, like various type of enhanced prompting, or urging the models to reconsider the wrong solutions again by multi step re-evaluation, fail. We take these initial observations to the scientific and technological community to stimulate urgent re-assessment of the claimed capabilities of current generation of LLMs, Such re-assessment also requires common action to create standardized benchmarks that would allow proper detection of such basic reasoning deficits that obviously manage to remain undiscovered by current state-of-the-art evaluation procedures and benchmarks. Code for reproducing experiments in the paper and raw experiments data can be found at https://github.com/LAION-AI/AIW

Most existing GUI agents typically depend on non-vision inputs like HTML source code or accessibility trees, limiting their flexibility across diverse software environments and platforms. Current multimodal large language models (MLLMs), which excel at using vision to ground real-world objects, offer a potential alternative. However, they often struggle with accurately localizing GUI elements -- a critical requirement for effective GUI automation -- due to the semantic gap between real-world objects and GUI elements. In this work, we introduce Ponder & Press, a divide-and-conquer framework for general computer control using only visual input. Our approach combines an general-purpose MLLM as an 'interpreter', responsible for translating high-level user instructions into detailed action descriptions, with a GUI-specific MLLM as a 'locator' that precisely locates GUI elements for action placement. By leveraging a purely visual input, our agent offers a versatile, human-like interaction paradigm applicable to a wide range of applications. Ponder & Press locator outperforms existing models by +22.5% on the ScreenSpot GUI grounding benchmark. Both offline and interactive agent benchmarks across various GUI environments -- including web pages, desktop software, and mobile UIs -- demonstrate that Ponder & Press framework achieves state-of-the-art performance, highlighting the potential of visual GUI agents. Refer to the project homepage https://invinciblewyq.github.io/ponder-press-page/

Recent large language models (LLMs) have advanced table understanding capabilities but rely on converting tables into text sequences. While multimodal large language models (MLLMs) enable direct visual processing, they face limitations in handling scientific tables due to fixed input image resolutions and insufficient numerical reasoning capabilities. We present a comprehensive framework for multimodal scientific table understanding and reasoning with dynamic input image resolutions. Our framework consists of three key components: (1) MMSci-Pre, a domain-specific table structure learning dataset of 52K scientific table structure recognition samples, (2) MMSci-Ins, an instruction tuning dataset with 12K samples across three table-based tasks, and (3) MMSci-Eval, a benchmark with 3,114 testing samples specifically designed to evaluate numerical reasoning capabilities. Extensive experiments demonstrate that our domain-specific approach with 52K scientific table images achieves superior performance compared to 150K general-domain tables, highlighting the importance of data quality over quantity. Our proposed table-based MLLMs with dynamic input resolutions show significant improvements in both general table understanding and numerical reasoning capabilities, with strong generalisation to held-out datasets. Our code and data are publicly available at https://github.com/Bernard-Yang/MMSci_Table.

The rapid development of Multi-modality Large Language Models (MLLMs) has navigated a paradigm shift in computer vision, moving towards versatile foundational models. However, evaluating MLLMs in low-level visual perception and understanding remains a yet-to-explore domain. To this end, we design benchmark settings to emulate human language responses related to low-level vision: the low-level visual perception (A1) via visual question answering related to low-level attributes (e.g. clarity, lighting); and the low-level visual description (A2), on evaluating MLLMs for low-level text descriptions. Furthermore, given that pairwise comparison can better avoid ambiguity of responses and has been adopted by many human experiments, we further extend the low-level perception-related question-answering and description evaluations of MLLMs from single images to image pairs. Specifically, for perception (A1), we carry out the LLVisionQA+ dataset, comprising 2,990 single images and 1,999 image pairs each accompanied by an open-ended question about its low-level features; for description (A2), we propose the LLDescribe+ dataset, evaluating MLLMs for low-level descriptions on 499 single images and 450 pairs. Additionally, we evaluate MLLMs on assessment (A3) ability, i.e. predicting score, by employing a softmax-based approach to enable all MLLMs to generate quantifiable quality ratings, tested against human opinions in 7 image quality assessment (IQA) datasets. With 24 MLLMs under evaluation, we demonstrate that several MLLMs have decent low-level visual competencies on single images, but only GPT-4V exhibits higher accuracy on pairwise comparisons than single image evaluations (like humans). We hope that our benchmark will motivate further research into uncovering and enhancing these nascent capabilities of MLLMs. Datasets will be available at https://github.com/Q-Future/Q-Bench.

We propose a novel framework for filtering image-text data by leveraging fine-tuned Multimodal Language Models (MLMs). Our approach outperforms predominant filtering methods (e.g., CLIPScore) via integrating the recent advances in MLMs. We design four distinct yet complementary metrics to holistically measure the quality of image-text data. A new pipeline is established to construct high-quality instruction data for fine-tuning MLMs as data filters. Comparing with CLIPScore, our MLM filters produce more precise and comprehensive scores that directly improve the quality of filtered data and boost the performance of pre-trained models. We achieve significant improvements over CLIPScore on popular foundation models (i.e., CLIP and BLIP2) and various downstream tasks. Our MLM filter can generalize to different models and tasks, and be used as a drop-in replacement for CLIPScore. An additional ablation study is provided to verify our design choices for the MLM filter.

Multimodal large language models (MLLMs) have made significant strides, yet they face challenges in the medical domain due to limited specialized knowledge. While recent medical MLLMs demonstrate strong performance in lab settings, they often struggle in real-world applications, highlighting a substantial gap between research and practice. In this paper, we seek to address this gap at various stages of the end-to-end learning pipeline, including data collection, model fine-tuning, and evaluation. At the data collection stage, we introduce SemiHVision, a dataset that combines human annotations with automated augmentation techniques to improve both medical knowledge representation and diagnostic reasoning. For model fine-tuning, we trained PMC-Cambrian-8B-AN over 2400 H100 GPU hours, resulting in performance that surpasses public medical models like HuatuoGPT-Vision-34B (79.0% vs. 66.7%) and private general models like Claude3-Opus (55.7%) on traditional benchmarks such as SLAKE and VQA-RAD. In the evaluation phase, we observed that traditional benchmarks cannot accurately reflect realistic clinical task capabilities. To overcome this limitation and provide more targeted guidance for model evaluation, we introduce the JAMA Clinical Challenge, a novel benchmark specifically designed to evaluate diagnostic reasoning. On this benchmark, PMC-Cambrian-AN achieves state-of-the-art performance with a GPT-4 score of 1.29, significantly outperforming HuatuoGPT-Vision-34B (1.13) and Claude3-Opus (1.17), demonstrating its superior diagnostic reasoning abilities.

The application of machine learning (ML) in a range of geospatial tasks is increasingly common but often relies on globally available covariates such as satellite imagery that can either be expensive or lack predictive power. Here we explore the question of whether the vast amounts of knowledge found in Internet language corpora, now compressed within large language models (LLMs), can be leveraged for geospatial prediction tasks. We first demonstrate that LLMs embed remarkable spatial information about locations, but naively querying LLMs using geographic coordinates alone is ineffective in predicting key indicators like population density. We then present GeoLLM, a novel method that can effectively extract geospatial knowledge from LLMs with auxiliary map data from OpenStreetMap. We demonstrate the utility of our approach across multiple tasks of central interest to the international community, including the measurement of population density and economic livelihoods. Across these tasks, our method demonstrates a 70% improvement in performance (measured using Pearson's r^2) relative to baselines that use nearest neighbors or use information directly from the prompt, and performance equal to or exceeding satellite-based benchmarks in the literature. With GeoLLM, we observe that GPT-3.5 outperforms Llama 2 and RoBERTa by 19% and 51% respectively, suggesting that the performance of our method scales well with the size of the model and its pretraining dataset. Our experiments reveal that LLMs are remarkably sample-efficient, rich in geospatial information, and robust across the globe. Crucially, GeoLLM shows promise in mitigating the limitations of existing geospatial covariates and complementing them well. Code is available on the project website: https://rohinmanvi.github.io/GeoLLM

Large Language Models (LLMs) hold great promise to revolutionize current clinical systems for their superior capacities on medical text processing tasks and medical licensing exams. Meanwhile, traditional ML models such as SVM and XGBoost have still been mainly adopted in clinical prediction tasks. An emerging question is Can LLMs beat traditional ML models in clinical prediction? Thus, we build a new benchmark ClinicalBench to comprehensively study the clinical predictive modeling capacities of both general-purpose and medical LLMs, and compare them with traditional ML models. ClinicalBench embraces three common clinical prediction tasks, two databases, 14 general-purpose LLMs, 8 medical LLMs, and 11 traditional ML models. Through extensive empirical investigation, we discover that both general-purpose and medical LLMs, even with different model scales, diverse prompting or fine-tuning strategies, still cannot beat traditional ML models in clinical prediction yet, shedding light on their potential deficiency in clinical reasoning and decision-making. We call for caution when practitioners adopt LLMs in clinical applications. ClinicalBench can be utilized to bridge the gap between LLMs' development for healthcare and real-world clinical practice.

Federated learning (FL) is an emerging machine learning (ML) training paradigm where clients own their data and collaborate to train a global model, without revealing any data to the server and other participants. Researchers commonly perform experiments in a simulation environment to quickly iterate on ideas. However, existing open-source tools do not offer the efficiency required to simulate FL on larger and more realistic FL datasets. We introduce pfl-research, a fast, modular, and easy-to-use Python framework for simulating FL. It supports TensorFlow, PyTorch, and non-neural network models, and is tightly integrated with state-of-the-art privacy algorithms. We study the speed of open-source FL frameworks and show that pfl-research is 7-72times faster than alternative open-source frameworks on common cross-device setups. Such speedup will significantly boost the productivity of the FL research community and enable testing hypotheses on realistic FL datasets that were previously too resource intensive. We release a suite of benchmarks that evaluates an algorithm's overall performance on a diverse set of realistic scenarios. The code is available on GitHub at https://github.com/apple/pfl-research.

Recently, there has been significant interest in enhancing the capability of multimodal large language models (MLLMs) to process high-resolution images. Most existing methods focus on adopting a cropping strategy to improve the ability of multimodal large language models to understand image details. However, this cropping operation inevitably causes the segmentation of objects and connected areas, which impairs the MLLM's ability to recognize small or irregularly shaped objects or text. This issue is particularly evident in lightweight MLLMs. Addressing this issue, we propose Mini-Monkey, a lightweight MLLM that incorporates a plug-and-play method called multi-scale adaptive crop strategy (MSAC). Mini-Monkey adaptively generates multi-scale representations, allowing it to select non-segmented objects from various scales. To mitigate the computational overhead introduced by MSAC, we propose a Scale Compression Mechanism (SCM), which effectively compresses image tokens. Mini-Monkey achieves state-of-the-art performance among 2B-parameter MLLMs. It not only demonstrates leading performance on a variety of general multimodal understanding tasks but also shows consistent improvements in document understanding capabilities. On the OCRBench, Mini-Monkey achieves a score of 802, outperforming 8B-parameter state-of-the-art model InternVL2-8B. Besides, our model and training strategy are very efficient, which can be trained with only eight RTX 3090. The code is available at https://github.com/Yuliang-Liu/Monkey.

Automated machine learning (AutoML) is a collection of techniques designed to automate the machine learning development process. While traditional AutoML approaches have been successfully applied in several critical steps of model development (e.g. hyperparameter optimization), there lacks a AutoML system that automates the entire end-to-end model production workflow. To fill this blank, we present AutoMMLab, a general-purpose LLM-empowered AutoML system that follows user's language instructions to automate the whole model production workflow for computer vision tasks. The proposed AutoMMLab system effectively employs LLMs as the bridge to connect AutoML and OpenMMLab community, empowering non-expert individuals to easily build task-specific models via a user-friendly language interface. Specifically, we propose RU-LLaMA to understand users' request and schedule the whole pipeline, and propose a novel LLM-based hyperparameter optimizer called HPO-LLaMA to effectively search for the optimal hyperparameters. Experiments show that our AutoMMLab system is versatile and covers a wide range of mainstream tasks, including classification, detection, segmentation and keypoint estimation. We further develop a new benchmark, called LAMP, for studying key components in the end-to-end prompt-based model training pipeline. Code, model, and data will be released.

Peptide therapeutics, a major class of medicines, have achieved remarkable success across diseases such as diabetes and cancer, with landmark examples such as GLP-1 receptor agonists revolutionizing the treatment of type-2 diabetes and obesity. Despite their success, designing peptides that satisfy multiple conflicting objectives, such as target binding affinity, solubility, and membrane permeability, remains a major challenge. Classical drug development and structure-based design are ineffective for such tasks, as they fail to optimize global functional properties critical for therapeutic efficacy. Existing generative frameworks are largely limited to continuous spaces, unconditioned outputs, or single-objective guidance, making them unsuitable for discrete sequence optimization across multiple properties. To address this, we present PepTune, a multi-objective discrete diffusion model for the simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide structures with state-dependent masking schedules and penalty-based objectives. To guide the diffusion process, we propose a Monte Carlo Tree Search (MCTS)-based strategy that balances exploration and exploitation to iteratively refine Pareto-optimal sequences. MCTS integrates classifier-based rewards with search-tree expansion, overcoming gradient estimation challenges and data sparsity inherent to discrete spaces. Using PepTune, we generate diverse, chemically-modified peptides optimized for multiple therapeutic properties, including target binding affinity, membrane permeability, solubility, hemolysis, and non-fouling characteristics on various disease-relevant targets. In total, our results demonstrate that MCTS-guided discrete diffusion is a powerful and modular approach for multi-objective sequence design in discrete state spaces.

Comprehending text-rich visual content is paramount for the practical application of Multimodal Large Language Models (MLLMs), since text-rich scenarios are ubiquitous in the real world, which are characterized by the presence of extensive texts embedded within images. Recently, the advent of MLLMs with impressive versatility has raised the bar for what we can expect from MLLMs. However, their proficiency in text-rich scenarios has yet to be comprehensively and objectively assessed, since current MLLM benchmarks primarily focus on evaluating general visual comprehension. In this work, we introduce SEED-Bench-2-Plus, a benchmark specifically designed for evaluating text-rich visual comprehension of MLLMs. Our benchmark comprises 2.3K multiple-choice questions with precise human annotations, spanning three broad categories: Charts, Maps, and Webs, each of which covers a wide spectrum of text-rich scenarios in the real world. These categories, due to their inherent complexity and diversity, effectively simulate real-world text-rich environments. We further conduct a thorough evaluation involving 34 prominent MLLMs (including GPT-4V, Gemini-Pro-Vision and Claude-3-Opus) and emphasize the current limitations of MLLMs in text-rich visual comprehension. We hope that our work can serve as a valuable addition to existing MLLM benchmarks, providing insightful observations and inspiring further research in the area of text-rich visual comprehension with MLLMs. The dataset and evaluation code can be accessed at https://github.com/AILab-CVC/SEED-Bench.

Cellular form and function emerge from complex mechanochemical systems within the cytoplasm. No systematic strategy currently exists to infer large-scale physical properties of a cell from its many molecular components. This is a significant obstacle to understanding biophysical processes such as cell adhesion and migration. Here, we develop a data-driven biophysical modeling approach to learn the mechanical behavior of adherent cells. We first train neural networks to predict forces generated by adherent cells from images of cytoskeletal proteins. Strikingly, experimental images of a single focal adhesion protein, such as zyxin, are sufficient to predict forces and generalize to unseen biological regimes. This protein field alone contains enough information to yield accurate predictions even if forces themselves are generated by many interacting proteins. We next develop two approaches - one explicitly constrained by physics, the other more agnostic - that help construct data-driven continuum models of cellular forces using this single focal adhesion field. Both strategies consistently reveal that cellular forces are encoded by two different length scales in adhesion protein distributions. Beyond adherent cell mechanics, our work serves as a case study for how to integrate neural networks in the construction of predictive phenomenological models in cell biology, even when little knowledge of the underlying microscopic mechanisms exist.

We present PCA-Bench, a multimodal decision-making benchmark for evaluating the integrated capabilities of Multimodal Large Language Models (MLLMs). Departing from previous benchmarks focusing on simplistic tasks and individual model capability, PCA-Bench introduces three complex scenarios: autonomous driving, domestic robotics, and open-world games. Given task instructions and diverse contexts, the model is required to seamlessly integrate multiple capabilities of Perception, Cognition, and Action in a reasoning chain to make accurate decisions. Moreover, PCA-Bench features error localization capabilities, scrutinizing model inaccuracies in areas such as perception, knowledge, or reasoning. This enhances the reliability of deploying MLLMs. To balance accuracy and efficiency in evaluation, we propose PCA-Eval, an automatic evaluation protocol, and assess 10 prevalent MLLMs. The results reveal significant performance disparities between open-source models and powerful proprietary models like GPT-4 Vision. To address this, we introduce Embodied-Instruction-Evolution (EIE), an automatic framework for synthesizing instruction tuning examples in multimodal embodied environments. EIE generates 7,510 training examples in PCA-Bench and enhances the performance of open-source MLLMs, occasionally surpassing GPT-4 Vision (+3\% in decision accuracy), thereby validating the effectiveness of EIE. Our findings suggest that robust MLLMs like GPT4-Vision show promise for decision-making in embodied agents, opening new avenues for MLLM research.

Recent advances in foundation models, particularly Large Language Models (LLMs) and Multimodal Large Language Models (MLLMs), facilitate intelligent agents being capable of performing complex tasks. By leveraging the ability of (M)LLMs to process and interpret Graphical User Interfaces (GUIs), these agents can autonomously execute user instructions by simulating human-like interactions such as clicking and typing. This survey consolidates recent research on (M)LLM-based GUI agents, highlighting key innovations in data, frameworks, and applications. We begin by discussing representative datasets and benchmarks. Next, we summarize a unified framework that captures the essential components used in prior research, accompanied by a taxonomy. Additionally, we explore commercial applications of (M)LLM-based GUI agents. Drawing from existing work, we identify several key challenges and propose future research directions. We hope this paper will inspire further developments in the field of (M)LLM-based GUI agents.

State-of-the-art multimodal web agents, powered by Multimodal Large Language Models (MLLMs), can autonomously execute many web tasks by processing user instructions and interacting with graphical user interfaces (GUIs). Current strategies for building web agents rely on (i) the generalizability of underlying MLLMs and their steerability via prompting, and (ii) large-scale fine-tuning of MLLMs on web-related tasks. However, web agents still struggle to automate tasks on unseen websites and domains, limiting their applicability to enterprise-specific and proprietary platforms. Beyond generalization from large-scale pre-training and fine-tuning, we propose building agents for few-shot adaptability using human demonstrations. We introduce the AdaptAgent framework that enables both proprietary and open-weights multimodal web agents to adapt to new websites and domains using few human demonstrations (up to 2). Our experiments on two popular benchmarks -- Mind2Web & VisualWebArena -- show that using in-context demonstrations (for proprietary models) or meta-adaptation demonstrations (for meta-learned open-weights models) boosts task success rate by 3.36% to 7.21% over non-adapted state-of-the-art models, corresponding to a relative increase of 21.03% to 65.75%. Furthermore, our additional analyses (a) show the effectiveness of multimodal demonstrations over text-only ones, (b) shed light on the influence of different data selection strategies during meta-learning on the generalization of the agent, and (c) demonstrate the effect of number of few-shot examples on the web agent's success rate. Overall, our results unlock a complementary axis for developing widely applicable multimodal web agents beyond large-scale pre-training and fine-tuning, emphasizing few-shot adaptability.

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences where reproducibility is crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. Here we introduce LLaMP, a multimodal retrieval-augmented generation (RAG) framework of multiple data-aware reasoning-and-acting (ReAct) agents that dynamically interact with computational and experimental data on Materials Project (MP). Without fine-tuning, LLaMP demonstrates an ability to comprehend and integrate various modalities of materials science concepts, fetch relevant data stores on the fly, process higher-order data (such as crystal structures and elastic tensors), and summarize multi-step procedures for solid-state synthesis. We show that LLaMP effectively corrects errors in GPT-3.5's intrinsic knowledge, reducing a 5.21% MAPE on frequently-documented bandgaps and a significant 1103.54% MAPE on formation energies -- errors that GPT-3.5 seems to derive from mixed data sources. Additionally, LLaMP substantially reduces the hallucinated volumetric strain in a diamond cubic silicon structure from 66.3% to 0. The proposed framework offers an intuitive and nearly hallucination-free approach to exploring materials informatics and establishes a pathway for knowledge distillation and fine-tuning other language models. We envision the framework as a valuable component for scientific hypotheses and a foundation for future autonomous laboratories where multiple LLM agents communicate and cooperate with robotics to drive material synthesis and chemical reactions without hard-coded human logic and intervention.

We study the problem of using low computational cost to automate the choices of learners and hyperparameters for an ad-hoc training dataset and error metric, by conducting trials of different configurations on the given training data. We investigate the joint impact of multiple factors on both trial cost and model error, and propose several design guidelines. Following them, we build a fast and lightweight library FLAML which optimizes for low computational resource in finding accurate models. FLAML integrates several simple but effective search strategies into an adaptive system. It significantly outperforms top-ranked AutoML libraries on a large open source AutoML benchmark under equal, or sometimes orders of magnitude smaller budget constraints.

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

Model-based reinforcement learning (MBRL) is a sample efficient technique to obtain control policies, yet unavoidable modeling errors often lead performance deterioration. The model in MBRL is often solely fitted to reconstruct dynamics, state observations in particular, while the impact of model error on the policy is not captured by the training objective. This leads to a mismatch between the intended goal of MBRL, enabling good policy and value learning, and the target of the loss function employed in practice, future state prediction. Naive intuition would suggest that value-aware model learning would fix this problem and, indeed, several solutions to this objective mismatch problem have been proposed based on theoretical analysis. However, they tend to be inferior in practice to commonly used maximum likelihood (MLE) based approaches. In this paper we propose the Value-gradient weighted Model Learning (VaGraM), a novel method for value-aware model learning which improves the performance of MBRL in challenging settings, such as small model capacity and the presence of distracting state dimensions. We analyze both MLE and value-aware approaches and demonstrate how they fail to account for exploration and the behavior of function approximation when learning value-aware models and highlight the additional goals that must be met to stabilize optimization in the deep learning setting. We verify our analysis by showing that our loss function is able to achieve high returns on the Mujoco benchmark suite while being more robust than maximum likelihood based approaches.

Influence functions provide crucial insights into model training, but existing methods suffer from large computational costs and limited generalization. Particularly, recent works have proposed various metrics and algorithms to calculate the influence of data using language models, which do not scale well with large models and datasets. This is because of the expensive forward and backward passes required for computation, substantial memory requirements to store large models, and poor generalization of influence estimates to new data. In this paper, we explore the use of small neural networks -- which we refer to as the InfluenceNetwork -- to estimate influence values, achieving up to 99% cost reduction. Our evaluation demonstrates that influence values can be estimated with models just 0.0027% the size of full language models (we use 7B and 8B versions). We apply our algorithm of estimating influence values (called NN-CIFT: Neural Networks for effiCient Instruction Fine-Tuning) to the downstream task of subset selection for general instruction fine-tuning. In our study, we include four state-of-the-art influence functions and show no compromise in performance, despite large speedups, between NN-CIFT and the original influence functions. We provide an in-depth hyperparameter analyses of NN-CIFT. The code for our method can be found here: https://github.com/agarwalishika/NN-CIFT.

MLLMs have demonstrated remarkable comprehension and reasoning capabilities with complex language and visual data. These advances have spurred the vision of establishing a generalist robotic MLLM proficient in understanding complex human instructions and accomplishing various embodied tasks. However, developing MLLMs for real-world robots is challenging due to the typically limited computation and memory capacities available on robotic platforms. In contrast, the inference of MLLMs involves storing billions of parameters and performing tremendous computation, imposing significant hardware demands. In our paper, we propose a Dynamic Early-Exit Framework for Robotic Vision-Language-Action Model (DeeR-VLA, or simply DeeR) that automatically adjusts the size of the activated MLLM based on each situation at hand. The approach leverages a multi-exit architecture in MLLMs, which allows the model to terminate processing once a proper size of the model has been activated for a specific situation, thus avoiding further redundant computation. Additionally, we develop novel algorithms that establish early-termination criteria for DeeR, conditioned on predefined demands such as average computational cost (i.e., power consumption), as well as peak computational consumption (i.e., latency) and GPU memory usage. These enhancements ensure that DeeR operates efficiently under varying resource constraints while maintaining competitive performance. On the CALVIN robot manipulation benchmark, DeeR demonstrates significant reductions in computational costs of LLM by 5.2-6.5x and GPU memory of LLM by 2-6x without compromising performance. Code and checkpoints are available at https://github.com/yueyang130/DeeR-VLA.

High-quality machine learning (ML)-ready datasets play a foundational role in developing new artificial intelligence (AI) models or fine-tuning existing models for scientific applications such as weather and climate analysis. Unfortunately, despite the growing development of new deep learning models for weather and climate, there is a scarcity of curated, pre-processed machine learning (ML)-ready datasets. Curating such high-quality datasets for developing new models is challenging particularly because the modality of the input data varies significantly for different downstream tasks addressing different atmospheric scales (spatial and temporal). Here we introduce WxC-Bench (Weather and Climate Bench), a multi-modal dataset designed to support the development of generalizable AI models for downstream use-cases in weather and climate research. WxC-Bench is designed as a dataset of datasets for developing ML-models for a complex weather and climate system, addressing selected downstream tasks as machine learning phenomenon. WxC-Bench encompasses several atmospheric processes from meso-beta (20 - 200 km) scale to synoptic scales (2500 km), such as aviation turbulence, hurricane intensity and track monitoring, weather analog search, gravity wave parameterization, and natural language report generation. We provide a comprehensive description of the dataset and also present a technical validation for baseline analysis. The dataset and code to prepare the ML-ready data have been made publicly available on Hugging Face -- https://huggingface.co/datasets/nasa-impact/WxC-Bench

A fundamental open challenge in modern LLM scaling is the lack of understanding around emergent capabilities. In particular, language model pretraining loss is known to be highly predictable as a function of compute. However, downstream capabilities are far less predictable -- sometimes even exhibiting emergent jumps -- which makes it challenging to anticipate the capabilities of future models. In this work, we first pose the task of emergence prediction: given access to current LLMs that have random few-shot accuracy on a task, can we predict whether future models (GPT-N+1) will have non-trivial accuracy on that task? We then discover a simple insight for this problem: finetuning LLMs on a given task can shift the point in scaling at which emergence occurs towards less capable models. To operationalize this insight, we can finetune LLMs with varying amounts of data and fit a parametric function that predicts when emergence will occur (i.e., "emergence laws"). We validate this approach using four standard NLP benchmarks where large-scale open-source LLMs already demonstrate emergence (MMLU, GSM8K, CommonsenseQA, and CoLA). Using only small-scale LLMs, we find that, in some cases, we can accurately predict whether models trained with up to 4x more compute have emerged. Finally, we present a case study of two realistic uses for emergence prediction.

Multimodal Large Language Models (MLLMs) have tremendous potential to improve the accuracy, availability, and cost-effectiveness of healthcare by providing automated solutions or serving as aids to medical professionals. Despite promising first steps in developing medical MLLMs in the past few years, their capabilities and limitations are not well-understood. Recently, many benchmark datasets have been proposed that test the general medical knowledge of such models across a variety of medical areas. However, the systematic failure modes and vulnerabilities of such models are severely underexplored with most medical benchmarks failing to expose the shortcomings of existing models in this safety-critical domain. In this paper, we introduce MediConfusion, a challenging medical Visual Question Answering (VQA) benchmark dataset, that probes the failure modes of medical MLLMs from a vision perspective. We reveal that state-of-the-art models are easily confused by image pairs that are otherwise visually dissimilar and clearly distinct for medical experts. Strikingly, all available models (open-source or proprietary) achieve performance below random guessing on MediConfusion, raising serious concerns about the reliability of existing medical MLLMs for healthcare deployment. We also extract common patterns of model failure that may help the design of a new generation of more trustworthy and reliable MLLMs in healthcare.

In an era defined by the explosive growth of data and rapid technological advancements, Multimodal Large Language Models (MLLMs) stand at the forefront of artificial intelligence (AI) systems. Designed to seamlessly integrate diverse data types-including text, images, videos, audio, and physiological sequences-MLLMs address the complexities of real-world applications far beyond the capabilities of single-modality systems. In this paper, we systematically sort out the applications of MLLM in multimodal tasks such as natural language, vision, and audio. We also provide a comparative analysis of the focus of different MLLMs in the tasks, and provide insights into the shortcomings of current MLLMs, and suggest potential directions for future research. Through these discussions, this paper hopes to provide valuable insights for the further development and application of MLLM.

Over the past three decades, numerous controllers have been developed to regulate complex chemical processes, but they have certain limitations. Traditional PI/PID controllers often require customized tuning for various set-point scenarios. On the other hand, MPC frameworks involve resource-intensive steps, and the utilization of black-box machine learning (ML) models can lead to issues such as local minima and infeasibility. Thus, there is a need for an alternative controller paradigm that combines the simplicity of a PI controller with the grade-to-grade (G2G) transferability of an MPC approach. To this end, we developed a novel LSTM controller (LSTMc) as a model-free data-driven controller framework. The LSTMc considers an augmented input tensor that incorporates information on state evolution and error dynamics for the current and previous W time steps, to predict the manipulated input at the next step (u_{t+1}). To demonstrate LSTMc, batch crystallization of dextrose was taken as a representative case study. The desired output for set-point tracking was the mean crystal size (L), with the manipulated input being the jacket temperature (T_j). Extensive training data, encompassing 7000+ different operating conditions, was compiled to ensure comprehensive training of LSTMc across a wide state space region. For comparison, we also designed a PI controller and an LSTM-MPC for different set-point tracking cases. The results consistently showed that LSTMc achieved the lowest set-point deviation (<2\%), three times lower than the MPC. Remarkably, LSTMc maintained this superior performance across all set points, even when sensor measurements contained noise levels of 10\% to 15\%. In summary, by effectively leveraging process data and utilizing sequential ML models, LSTMc offers a superior controller design approach.

Machine learning techniques are becoming a fundamental tool for scientific and engineering progress. These techniques are applied in contexts as diverse as astronomy and spam filtering. However, correctly applying these techniques requires careful engineering. Much attention has been paid to the technical potential; relatively little attention has been paid to the software engineering process required to bring research-based machine learning techniques into practical utility. Technology companies have supported the engineering community through machine learning frameworks such as TensorFLow and PyTorch, but the details of how to engineer complex machine learning models in these frameworks have remained hidden. To promote best practices within the engineering community, academic institutions and Google have partnered to launch a Special Interest Group on Machine Learning Models (SIGMODELS) whose goal is to develop exemplary implementations of prominent machine learning models in community locations such as the TensorFlow Model Garden (TFMG). The purpose of this report is to define a process for reproducing a state-of-the-art machine learning model at a level of quality suitable for inclusion in the TFMG. We define the engineering process and elaborate on each step, from paper analysis to model release. We report on our experiences implementing the YOLO model family with a team of 26 student researchers, share the tools we developed, and describe the lessons we learned along the way.

Recent development in Large Language Models (LLMs) and Multi-modal Large Language Models (MLLMs) have leverage Attention-based Transformer architectures and achieved superior performance and generalization capabilities. They have since covered extensive areas of traditional learning tasks. For instance, text-based tasks such as text-classification and sequence-labeling, as well as multi-modal tasks like Visual Question Answering (VQA) and Optical Character Recognition (OCR), which were previously addressed using different models, can now be tackled based on one foundation model. Consequently, the training and lightweight fine-tuning of LLMs and MLLMs, especially those based on Transformer architecture, has become particularly important. In recognition of these overwhelming needs, we develop SWIFT, a customizable one-stop infrastructure for large models. With support of over 300+ LLMs and 50+ MLLMs, SWIFT stands as the open-source framework that provide the most comprehensive support for fine-tuning large models. In particular, it is the first training framework that provides systematic support for MLLMs. In addition to the core functionalities of fine-tuning, SWIFT also integrates post-training processes such as inference, evaluation, and model quantization, to facilitate fast adoptions of large models in various application scenarios. With a systematic integration of various training techniques, SWIFT offers helpful utilities such as benchmark comparisons among different training techniques for large models. For fine-tuning models specialized in agent framework, we show that notable improvements on the ToolBench leader-board can be achieved by training with customized dataset on SWIFT, with an increase of 5.2%-21.8% in the Act.EM metric over various baseline models, a reduction in hallucination by 1.6%-14.1%, and an average performance improvement of 8%-17%.

Assessing the capabilities of large multimodal models (LMMs) often requires the creation of ad-hoc evaluations. Currently, building new benchmarks requires tremendous amounts of manual work for each specific analysis. This makes the evaluation process tedious and costly. In this paper, we present APEx, Automatic Programming of Experiments, the first framework for automatic benchmarking of LMMs. Given a research question expressed in natural language, APEx leverages a large language model (LLM) and a library of pre-specified tools to generate a set of experiments for the model at hand, and progressively compile a scientific report. The report drives the testing procedure: based on the current status of the investigation, APEx chooses which experiments to perform and whether the results are sufficient to draw conclusions. Finally, the LLM refines the report, presenting the results to the user in natural language. Thanks to its modularity, our framework is flexible and extensible as new tools become available. Empirically, APEx reproduces the findings of existing studies while allowing for arbitrary analyses and hypothesis testing.

Warm-sector heavy rainfall often occurs along the coast of South China, and it is usually localized and long-lasting, making it challenging to predict. High-resolution numerical weather prediction (NWP) models are increasingly used to better resolve topographic features and forecast such high-impact weather events. However, when the grid spacing becomes comparable to the length scales of convection, known as the gray zone, the turbulent eddies in the atmospheric boundary layer are only partially resolved and parameterized to some extent. Whether using a convection parameterization (CP) scheme in the gray zone remains controversial. Scale-aware CP schemes are developed to enhance the representation of convective transport within the gray zone. The multi-scale Kain-Fritsch (MSKF) scheme includes modifications that allow for its effective implementation at a grid resolution as high as 2 km. In recent years, there has been an increasing application of machine learning (ML) models to various domains of atmospheric sciences, including the replacement of physical parameterizations with ML models. This work proposes a multi-output bidirectional long short-term memory (Bi-LSTM) model as a replace the scale-aware MSKF CP scheme. The Weather Research and Forecast (WRF) model is used to generate training and testing data over South China at a horizontal resolution of 5 km. Furthermore, the WRF model is coupled with the ML based CP scheme and compared with WRF simulations with original MSKF scheme. The results demonstrate that the Bi-LSTM model can achieve high accuracy, indicating the potential use of ML models to substitute the MSKF scheme in the gray zone.

Multimodal Large Language Models (MLLMs) have shown their remarkable abilities in visual perception and understanding recently. However, how to comprehensively evaluate the capabilities of MLLMs remains a challenge. Most of the existing benchmarks predominantly focus on assessing perception, cognition, and reasoning, neglecting the abilities of self-awareness, referring to the model's recognition of its own capability boundary. In our study, we focus on self-awareness in image perception and introduce the knowledge quadrant for MLLMs, which clearly defines the knowns and unknowns in perception. Based on this, we propose a novel benchmark specifically designed to evaluate the Self-Aware capabilities in Perception for MLLMs(MM-SAP). MM-SAP encompasses three distinct sub-datasets, each focusing on different aspects of self-awareness. We evaluated eight well-known MLLMs using MM-SAP, analyzing their self-awareness and providing detailed insights. Code and data are available at https://github.com/YHWmz/MM-SAP

Recent Multimodal Large Language Models (MLLMs) have demonstrated significant progress in perceiving and reasoning over multimodal inquiries, ushering in a new research era for foundation models. However, vision-language misalignment in MLLMs has emerged as a critical challenge, where the textual responses generated by these models are not factually aligned with the given text-image inputs. Existing efforts to address vision-language misalignment have focused on developing specialized vision-language connectors or leveraging visual instruction tuning from diverse domains. In this paper, we tackle this issue from a fundamental yet unexplored perspective by revisiting the core architecture of MLLMs. Most MLLMs are typically built on decoder-only LLMs consisting of a causal attention mechanism, which limits the ability of earlier modalities (e.g., images) to incorporate information from later modalities (e.g., text). To address this problem, we propose AKI, a novel MLLM that unlocks causal attention into modality-mutual attention (MMA) to enable image tokens to attend to text tokens. This simple yet effective design allows AKI to achieve superior performance in 12 multimodal understanding benchmarks (+7.2% on average) without introducing additional parameters and increasing training time. Our MMA design is intended to be generic, allowing for application across various modalities, and scalable to accommodate diverse multimodal scenarios. The code is publicly available at https://github.com/sony/aki, and we will release our AKI-4B model to encourage further advancements in MLLMs across various directions.

Recent studies have revealed a number of pathologies of neural machine translation (NMT) systems. Hypotheses explaining these mostly suggest there is something fundamentally wrong with NMT as a model or its training algorithm, maximum likelihood estimation (MLE). Most of this evidence was gathered using maximum a posteriori (MAP) decoding, a decision rule aimed at identifying the highest-scoring translation, i.e. the mode. We argue that the evidence corroborates the inadequacy of MAP decoding more than casts doubt on the model and its training algorithm. In this work, we show that translation distributions do reproduce various statistics of the data well, but that beam search strays from such statistics. We show that some of the known pathologies and biases of NMT are due to MAP decoding and not to NMT's statistical assumptions nor MLE. In particular, we show that the most likely translations under the model accumulate so little probability mass that the mode can be considered essentially arbitrary. We therefore advocate for the use of decision rules that take into account the translation distribution holistically. We show that an approximation to minimum Bayes risk decoding gives competitive results confirming that NMT models do capture important aspects of translation well in expectation.

Multimodal Large Language Models (MLLMs) have demonstrated notable capabilities in general visual understanding and reasoning tasks. However, their deployment is hindered by substantial computational costs in both training and inference, limiting accessibility to the broader research and user communities. A straightforward solution is to leverage smaller pre-trained vision and language models, which inevitably causes significant performance drop. In this paper, we demonstrate the possibility to beat the scaling law and train a smaller but better MLLM by exploring more informative training data. Specifically, we introduce Bunny, a family of lightweight MLLMs with flexible vision and language backbones for efficient multimodal learning from condensed training data. Remarkably, our Bunny-3B outperforms the state-of-the-art large MLLMs, especially LLaVA-v1.5-13B, on multiple benchmarks. The code, models and data can be found in https://github.com/BAAI-DCAI/Bunny.

The advanced processing and reasoning capabilities of multimodal large language models (MLLMs) have driven substantial progress in vision-language (VL) understanding tasks. However, while effective for tasks governed by straightforward logic, MLLMs often encounter challenges when reasoning over complex, interdependent logic structures. To address this limitation, we introduce AgentPS, a novel framework that integrates Agentic Process Supervision into MLLMs via multi-round question answering during fine-tuning. AgentPS demonstrates significant performance improvements over baseline MLLMs on proprietary TikTok datasets, due to its integration of process supervision and structured sequential reasoning. Furthermore, we show that replacing human-annotated labels with LLM-generated labels retains much of the performance gain, highlighting the framework's practical scalability in industrial applications. These results position AgentPS as a highly effective and efficient architecture for multimodal classification tasks. Its adaptability and scalability, especially when enhanced by automated annotation generation, make it a powerful tool for handling large-scale, real-world challenges.

With the advancement of Multimodal Large Language Models (MLLM), LLM-driven visual agents are increasingly impacting software interfaces, particularly those with graphical user interfaces. This work introduces a novel LLM-based multimodal agent framework for mobile devices. This framework, capable of navigating mobile devices, emulates human-like interactions. Our agent constructs a flexible action space that enhances adaptability across various applications including parser, text and vision descriptions. The agent operates through two main phases: exploration and deployment. During the exploration phase, functionalities of user interface elements are documented either through agent-driven or manual explorations into a customized structured knowledge base. In the deployment phase, RAG technology enables efficient retrieval and update from this knowledge base, thereby empowering the agent to perform tasks effectively and accurately. This includes performing complex, multi-step operations across various applications, thereby demonstrating the framework's adaptability and precision in handling customized task workflows. Our experimental results across various benchmarks demonstrate the framework's superior performance, confirming its effectiveness in real-world scenarios. Our code will be open source soon.

Comprehensive evaluation of Multimodal Large Language Models (MLLMs) has recently garnered widespread attention in the research community. However, we observe that existing benchmarks present several common barriers that make it difficult to measure the significant challenges that models face in the real world, including: 1) small data scale leads to a large performance variance; 2) reliance on model-based annotations results in restricted data quality; 3) insufficient task difficulty, especially caused by the limited image resolution. To tackle these issues, we introduce MME-RealWorld. Specifically, we collect more than 300K images from public datasets and the Internet, filtering 13,366 high-quality images for annotation. This involves the efforts of professional 25 annotators and 7 experts in MLLMs, contributing to 29,429 question-answer pairs that cover 43 subtasks across 5 real-world scenarios, extremely challenging even for humans. As far as we know, MME-RealWorld is the largest manually annotated benchmark to date, featuring the highest resolution and a targeted focus on real-world applications. We further conduct a thorough evaluation involving 28 prominent MLLMs, such as GPT-4o, Gemini 1.5 Pro, and Claude 3.5 Sonnet. Our results show that even the most advanced models struggle with our benchmarks, where none of them reach 60% accuracy. The challenges of perceiving high-resolution images and understanding complex real-world scenarios remain urgent issues to be addressed. The data and evaluation code are released at https://mme-realworld.github.io/ .

As multimodal large language models (MLLMs) continue to demonstrate increasingly competitive performance across a broad spectrum of tasks, more intricate and comprehensive benchmarks have been developed to assess these cutting-edge models. These benchmarks introduce new challenges to core capabilities such as perception, reasoning, and planning. However, existing multimodal benchmarks fall short in providing a focused evaluation of multi-step planning based on spatial relationships in images. To bridge this gap, we present ING-VP, the first INteractive Game-based Vision Planning benchmark, specifically designed to evaluate the spatial imagination and multi-step reasoning abilities of MLLMs. ING-VP features 6 distinct games, encompassing 300 levels, each with 6 unique configurations. A single model engages in over 60,000 rounds of interaction. The benchmark framework allows for multiple comparison settings, including image-text vs. text-only inputs, single-step vs. multi-step reasoning, and with-history vs. without-history conditions, offering valuable insights into the model's capabilities. We evaluated numerous state-of-the-art MLLMs, with the highest-performing model, Claude-3.5 Sonnet, achieving an average accuracy of only 3.37%, far below the anticipated standard. This work aims to provide a specialized evaluation framework to drive advancements in MLLMs' capacity for complex spatial reasoning and planning. The code is publicly available at https://github.com/Thisisus7/ING-VP.git.

Federated learning (FL) is a computational paradigm that enables organizations to collaborate on machine learning (ML) projects without sharing sensitive data, such as, patient records, financial data, or classified secrets. Open Federated Learning (OpenFL https://github.com/intel/openfl) is an open-source framework for training ML algorithms using the data-private collaborative learning paradigm of FL. OpenFL works with training pipelines built with both TensorFlow and PyTorch, and can be easily extended to other ML and deep learning frameworks. Here, we summarize the motivation and development characteristics of OpenFL, with the intention of facilitating its application to existing ML model training in a production environment. Finally, we describe the first use of the OpenFL framework to train consensus ML models in a consortium of international healthcare organizations, as well as how it facilitates the first computational competition on FL.

In this study, we explore the potential of Multimodal Large Language Models (MLLMs) in improving embodied decision-making processes for agents. While Large Language Models (LLMs) have been widely used due to their advanced reasoning skills and vast world knowledge, MLLMs like GPT4-Vision offer enhanced visual understanding and reasoning capabilities. We investigate whether state-of-the-art MLLMs can handle embodied decision-making in an end-to-end manner and whether collaborations between LLMs and MLLMs can enhance decision-making. To address these questions, we introduce a new benchmark called PCA-EVAL, which evaluates embodied decision-making from the perspectives of Perception, Cognition, and Action. Additionally, we propose HOLMES, a multi-agent cooperation framework that allows LLMs to leverage MLLMs and APIs to gather multimodal information for informed decision-making. We compare end-to-end embodied decision-making and HOLMES on our benchmark and find that the GPT4-Vision model demonstrates strong end-to-end embodied decision-making abilities, outperforming GPT4-HOLMES in terms of average decision accuracy (+3%). However, this performance is exclusive to the latest GPT4-Vision model, surpassing the open-source state-of-the-art MLLM by 26%. Our results indicate that powerful MLLMs like GPT4-Vision hold promise for decision-making in embodied agents, offering new avenues for MLLM research.