Daily Papers

We introduce PhysGaussian, a new method that seamlessly integrates physically grounded Newtonian dynamics within 3D Gaussians to achieve high-quality novel motion synthesis. Employing a custom Material Point Method (MPM), our approach enriches 3D Gaussian kernels with physically meaningful kinematic deformation and mechanical stress attributes, all evolved in line with continuum mechanics principles. A defining characteristic of our method is the seamless integration between physical simulation and visual rendering: both components utilize the same 3D Gaussian kernels as their discrete representations. This negates the necessity for triangle/tetrahedron meshing, marching cubes, "cage meshes," or any other geometry embedding, highlighting the principle of "what you see is what you simulate (WS^2)." Our method demonstrates exceptional versatility across a wide variety of materials--including elastic entities, metals, non-Newtonian fluids, and granular materials--showcasing its strong capabilities in creating diverse visual content with novel viewpoints and movements. Our project page is at: https://xpandora.github.io/PhysGaussian/

Differentiable physics enables efficient gradient-based optimizations of neural network (NN) controllers. However, existing work typically only delivers NN controllers with limited capability and generalizability. We present a practical learning framework that outputs unified NN controllers capable of tasks with significantly improved complexity and diversity. To systematically improve training robustness and efficiency, we investigated a suite of improvements over the baseline approach, including periodic activation functions, and tailored loss functions. In addition, we find our adoption of batching and an Adam optimizer effective in training complex locomotion tasks. We evaluate our framework on differentiable mass-spring and material point method (MPM) simulations, with challenging locomotion tasks and multiple robot designs. Experiments show that our learning framework, based on differentiable physics, delivers better results than reinforcement learning and converges much faster. We demonstrate that users can interactively control soft robot locomotion and switch among multiple goals with specified velocity, height, and direction instructions using a unified NN controller trained in our system. Code is available at https://github.com/erizmr/Complex-locomotion-skill-learning-via-differentiable-physics.

Realistic simulation of dynamic scenes requires accurately capturing diverse material properties and modeling complex object interactions grounded in physical principles. However, existing methods are constrained to basic material types with limited predictable parameters, making them insufficient to represent the complexity of real-world materials. We introduce a novel approach that leverages multi-modal foundation models and video diffusion to achieve enhanced 4D dynamic scene simulation. Our method utilizes multi-modal models to identify material types and initialize material parameters through image queries, while simultaneously inferring 3D Gaussian splats for detailed scene representation. We further refine these material parameters using video diffusion with a differentiable Material Point Method (MPM) and optical flow guidance rather than render loss or Score Distillation Sampling (SDS) loss. This integrated framework enables accurate prediction and realistic simulation of dynamic interactions in real-world scenarios, advancing both accuracy and flexibility in physics-based simulations.

Estimating physical properties for visual data is a crucial task in computer vision, graphics, and robotics, underpinning applications such as augmented reality, physical simulation, and robotic grasping. However, this area remains under-explored due to the inherent ambiguities in physical property estimation. To address these challenges, we introduce GaussianProperty, a training-free framework that assigns physical properties of materials to 3D Gaussians. Specifically, we integrate the segmentation capability of SAM with the recognition capability of GPT-4V(ision) to formulate a global-local physical property reasoning module for 2D images. Then we project the physical properties from multi-view 2D images to 3D Gaussians using a voting strategy. We demonstrate that 3D Gaussians with physical property annotations enable applications in physics-based dynamic simulation and robotic grasping. For physics-based dynamic simulation, we leverage the Material Point Method (MPM) for realistic dynamic simulation. For robot grasping, we develop a grasping force prediction strategy that estimates a safe force range required for object grasping based on the estimated physical properties. Extensive experiments on material segmentation, physics-based dynamic simulation, and robotic grasping validate the effectiveness of our proposed method, highlighting its crucial role in understanding physical properties from visual data. Online demo, code, more cases and annotated datasets are available on https://Gaussian-Property.github.io{this https URL}.

Dynamic 3D interaction has been attracting a lot of attention recently. However, creating such 4D content remains challenging. One solution is to animate 3D scenes with physics-based simulation, which requires manually assigning precise physical properties to the object or the simulated results would become unnatural. Another solution is to learn the deformation of 3D objects with the distillation of video generative models, which, however, tends to produce 3D videos with small and discontinuous motions due to the inappropriate extraction and application of physics priors. In this work, to combine the strengths and complementing shortcomings of the above two solutions, we propose to learn the physical properties of a material field with video diffusion priors, and then utilize a physics-based Material-Point-Method (MPM) simulator to generate 4D content with realistic motions. In particular, we propose motion distillation sampling to emphasize video motion information during distillation. In addition, to facilitate the optimization, we further propose a KAN-based material field with frame boosting. Experimental results demonstrate that our method enjoys more realistic motions than state-of-the-arts do.

Physical simulators have been widely used in robot planning and control. Among them, differentiable simulators are particularly favored, as they can be incorporated into gradient-based optimization algorithms that are efficient in solving inverse problems such as optimal control and motion planning. Simulating deformable objects is, however, more challenging compared to rigid body dynamics. The underlying physical laws of deformable objects are more complex, and the resulting systems have orders of magnitude more degrees of freedom and therefore they are significantly more computationally expensive to simulate. Computing gradients with respect to physical design or controller parameters is typically even more computationally challenging. In this paper, we propose a real-time, differentiable hybrid Lagrangian-Eulerian physical simulator for deformable objects, ChainQueen, based on the Moving Least Squares Material Point Method (MLS-MPM). MLS-MPM can simulate deformable objects including contact and can be seamlessly incorporated into inference, control and co-design systems. We demonstrate that our simulator achieves high precision in both forward simulation and backward gradient computation. We have successfully employed it in a diverse set of control tasks for soft robots, including problems with nearly 3,000 decision variables.

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.

The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties and expediting the discovery of high-performance polymeric materials. However, the field lacks a standardized workflow that encompasses prediction accuracy, uncertainty quantification, ML interpretability, and polymer synthesizability. In this study, we introduce POINT^{2} (POlymer INformatics Training and Testing), a comprehensive benchmark database and protocol designed to address these critical challenges. Leveraging the existing labeled datasets and the unlabeled PI1M dataset, a collection of approximately one million virtual polymers generated via a recurrent neural network trained on the realistic polymers, we develop an ensemble of ML models, including Quantile Random Forests, Multilayer Perceptrons with dropout, Graph Neural Networks, and pretrained large language models. These models are coupled with diverse polymer representations such as Morgan, MACCS, RDKit, Topological, Atom Pair fingerprints, and graph-based descriptors to achieve property predictions, uncertainty estimations, model interpretability, and template-based polymerization synthesizability across a spectrum of properties, including gas permeability, thermal conductivity, glass transition temperature, melting temperature, fractional free volume, and density. The POINT^{2} database can serve as a valuable resource for the polymer informatics community for polymer discovery and optimization.

We present MatSwap, a method to transfer materials to designated surfaces in an image photorealistically. Such a task is non-trivial due to the large entanglement of material appearance, geometry, and lighting in a photograph. In the literature, material editing methods typically rely on either cumbersome text engineering or extensive manual annotations requiring artist knowledge and 3D scene properties that are impractical to obtain. In contrast, we propose to directly learn the relationship between the input material -- as observed on a flat surface -- and its appearance within the scene, without the need for explicit UV mapping. To achieve this, we rely on a custom light- and geometry-aware diffusion model. We fine-tune a large-scale pre-trained text-to-image model for material transfer using our synthetic dataset, preserving its strong priors to ensure effective generalization to real images. As a result, our method seamlessly integrates a desired material into the target location in the photograph while retaining the identity of the scene. We evaluate our method on synthetic and real images and show that it compares favorably to recent work both qualitatively and quantitatively. We will release our code and data upon publication.

Physically-based rendering (PBR) has become a cornerstone in modern computer graphics, enabling realistic material representation and lighting interactions in 3D scenes. In this paper, we present MaterialMVP, a novel end-to-end model for generating PBR textures from 3D meshes and image prompts, addressing key challenges in multi-view material synthesis. Our approach leverages Reference Attention to extract and encode informative latent from the input reference images, enabling intuitive and controllable texture generation. We also introduce a Consistency-Regularized Training strategy to enforce stability across varying viewpoints and illumination conditions, ensuring illumination-invariant and geometrically consistent results. Additionally, we propose Dual-Channel Material Generation, which separately optimizes albedo and metallic-roughness (MR) textures while maintaining precise spatial alignment with the input images through Multi-Channel Aligned Attention. Learnable material embeddings are further integrated to capture the distinct properties of albedo and MR. Experimental results demonstrate that our model generates PBR textures with realistic behavior across diverse lighting scenarios, outperforming existing methods in both consistency and quality for scalable 3D asset creation.

State space models (SSM) have been widely applied for the analysis and visualization of large sequential datasets. Sequential Monte Carlo (SMC) is a very popular particle-based method to sample latent states from intractable posteriors. However, SSM is significantly influenced by the choice of the proposal. Recently Hamiltonian Monte Carlo (HMC) sampling has shown success in many practical problems. In this paper, we propose an SMC augmented by HMC (HSMC) for inference and model learning of nonlinear SSM, which can exempt us from learning proposals and reduce the model complexity significantly. Based on the measure preserving property of HMC, the particles directly generated by transition function can approximate the posterior of latent states arbitrarily well. In order to better adapt to the local geometry of latent space, the HMC is conducted on Riemannian manifold defined by a positive definite metric. In addition, we show that the proposed HSMC method can improve SSMs realized by both Gaussian Processes (GP) and Neural Network (NN).

Point management is a critical component in optimizing 3D Gaussian Splatting (3DGS) models, as the point initiation (e.g., via structure from motion) is distributionally inappropriate. Typically, the Adaptive Density Control (ADC) algorithm is applied, leveraging view-averaged gradient magnitude thresholding for point densification, opacity thresholding for pruning, and regular all-points opacity reset. However, we reveal that this strategy is limited in tackling intricate/special image regions (e.g., transparent) as it is unable to identify all the 3D zones that require point densification, and lacking an appropriate mechanism to handle the ill-conditioned points with negative impacts (occlusion due to false high opacity). To address these limitations, we propose a Localized Point Management (LPM) strategy, capable of identifying those error-contributing zones in the highest demand for both point addition and geometry calibration. Zone identification is achieved by leveraging the underlying multiview geometry constraints, with the guidance of image rendering errors. We apply point densification in the identified zone, whilst resetting the opacity of those points residing in front of these regions so that a new opportunity is created to correct ill-conditioned points. Serving as a versatile plugin, LPM can be seamlessly integrated into existing 3D Gaussian Splatting models. Experimental evaluation across both static 3D and dynamic 4D scenes validate the efficacy of our LPM strategy in boosting a variety of existing 3DGS models both quantitatively and qualitatively. Notably, LPM improves both vanilla 3DGS and SpaceTimeGS to achieve state-of-the-art rendering quality while retaining real-time speeds, outperforming on challenging datasets such as Tanks & Temples and the Neural 3D Video Dataset.

Despite much progress, achieving real-time high-fidelity head avatar animation is still difficult and existing methods have to trade-off between speed and quality. 3DMM based methods often fail to model non-facial structures such as eyeglasses and hairstyles, while neural implicit models suffer from deformation inflexibility and rendering inefficiency. Although 3D Gaussian has been demonstrated to possess promising capability for geometry representation and radiance field reconstruction, applying 3D Gaussian in head avatar creation remains a major challenge since it is difficult for 3D Gaussian to model the head shape variations caused by changing poses and expressions. In this paper, we introduce PSAvatar, a novel framework for animatable head avatar creation that utilizes discrete geometric primitive to create a parametric morphable shape model and employs 3D Gaussian for fine detail representation and high fidelity rendering. The parametric morphable shape model is a Point-based Morphable Shape Model (PMSM) which uses points instead of meshes for 3D representation to achieve enhanced representation flexibility. The PMSM first converts the FLAME mesh to points by sampling on the surfaces as well as off the meshes to enable the reconstruction of not only surface-like structures but also complex geometries such as eyeglasses and hairstyles. By aligning these points with the head shape in an analysis-by-synthesis manner, the PMSM makes it possible to utilize 3D Gaussian for fine detail representation and appearance modeling, thus enabling the creation of high-fidelity avatars. We show that PSAvatar can reconstruct high-fidelity head avatars of a variety of subjects and the avatars can be animated in real-time (ge 25 fps at a resolution of 512 times 512 ).

In manufacturing sectors such as textiles and electronics, manual processes are a fundamental part of production. The analysis and monitoring of the processes is necessary for efficient production design. Traditional methods for analyzing manual processes are complex, expensive, and inflexible. Compared to established approaches such as Methods-Time-Measurement (MTM), machine learning (ML) methods promise: Higher flexibility, self-sufficient & permanent use, lower costs. In this work, based on a video stream, the current motion class in a manual assembly process is detected. With information on the current motion, Key-Performance-Indicators (KPIs) can be derived easily. A skeleton-based action recognition approach is taken, as this field recently shows major success in machine vision tasks. For skeleton-based action recognition in manual assembly, no sufficient pre-work could be found. Therefore, a ML pipeline is developed, to enable extensive research on different (pre-) processing methods and neural nets. Suitable well generalizing approaches are found, proving the potential of ML to enhance analyzation of manual processes. Models detect the current motion, performed by an operator in manual assembly, but the results can be transferred to all kinds of manual processes.

We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumination, which makes this process impracticable for real-world workflows. Our neural network eliminates this bottleneck by providing high-quality image predictions in real time, after which it is possible to pick the desired materials from a gallery and assign them to a scene in an intuitive manner. Workflow timings against Disney's "principled" shader reveal that our system scales well with the number of sought materials, thus empowering even novice users to generate hundreds of high-quality material models without any expertise in material modeling. Similarly, expert users experience a significant decrease in the total modeling time when populating a scene with materials. Furthermore, our proposed solution also offers controllable recommendations and a novel latent space variant generation step to enable the real-time fine-tuning of materials without requiring any domain expertise.

Physically realistic materials are pivotal in augmenting the realism of 3D assets across various applications and lighting conditions. However, existing 3D assets and generative models often lack authentic material properties. Manual assignment of materials using graphic software is a tedious and time-consuming task. In this paper, we exploit advancements in Multimodal Large Language Models (MLLMs), particularly GPT-4V, to present a novel approach, Make-it-Real: 1) We demonstrate that GPT-4V can effectively recognize and describe materials, allowing the construction of a detailed material library. 2) Utilizing a combination of visual cues and hierarchical text prompts, GPT-4V precisely identifies and aligns materials with the corresponding components of 3D objects. 3) The correctly matched materials are then meticulously applied as reference for the new SVBRDF material generation according to the original diffuse map, significantly enhancing their visual authenticity. Make-it-Real offers a streamlined integration into the 3D content creation workflow, showcasing its utility as an essential tool for developers of 3D assets.

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 present two new classes of algorithms for efficient field integration on graphs encoding point clouds. The first class, SeparatorFactorization(SF), leverages the bounded genus of point cloud mesh graphs, while the second class, RFDiffusion(RFD), uses popular epsilon-nearest-neighbor graph representations for point clouds. Both can be viewed as providing the functionality of Fast Multipole Methods (FMMs), which have had a tremendous impact on efficient integration, but for non-Euclidean spaces. We focus on geometries induced by distributions of walk lengths between points (e.g., shortest-path distance). We provide an extensive theoretical analysis of our algorithms, obtaining new results in structural graph theory as a byproduct. We also perform exhaustive empirical evaluation, including on-surface interpolation for rigid and deformable objects (particularly for mesh-dynamics modeling), Wasserstein distance computations for point clouds, and the Gromov-Wasserstein variant.

Mesh quality assessment (MQA) models play a critical role in the design, optimization, and evaluation of mesh operation systems in a wide variety of applications. Current MQA models, whether model-based methods using topology-aware features or projection-based approaches working on rendered 2D projections, often fail to capture the intricate interactions between texture and 3D geometry. We introduce HybridMQA, a first-of-its-kind hybrid full-reference colored MQA framework that integrates model-based and projection-based approaches, capturing complex interactions between textural information and 3D structures for enriched quality representations. Our method employs graph learning to extract detailed 3D representations, which are then projected to 2D using a novel feature rendering process that precisely aligns them with colored projections. This enables the exploration of geometry-texture interactions via cross-attention, producing comprehensive mesh quality representations. Extensive experiments demonstrate HybridMQA's superior performance across diverse datasets, highlighting its ability to effectively leverage geometry-texture interactions for a thorough understanding of mesh quality. Our implementation will be made publicly available.

We derive a Fast Multipole Method (FMM) where a low-rank approximation of the kernel is obtained using the Empirical Interpolation Method (EIM). Contrary to classical interpolation-based FMM, where the interpolation points and basis are fixed beforehand, the EIM is a nonlinear approximation method which constructs interpolation points and basis which are adapted to the kernel under consideration. The basis functions are obtained using evaluations of the kernel itself. We restrict ourselves to translation-invariant kernels, for which a modified version of the EIM approximation can be used in a multilevel FMM context; we call the obtained algorithm Empirical Interpolation Fast Multipole Method (EIFMM). An important feature of the EIFMM is a built-in error estimation of the interpolation error made by the low-rank approximation of the far-field behavior of the kernel: the algorithm selects the optimal number of interpolation points required to ensure a given accuracy for the result, leading to important gains for inhomogeneous kernels.

Learning in Gaussian Process models occurs through the adaptation of hyperparameters of the mean and the covariance function. The classical approach entails maximizing the marginal likelihood yielding fixed point estimates (an approach called Type II maximum likelihood or ML-II). An alternative learning procedure is to infer the posterior over hyperparameters in a hierarchical specification of GPs we call Fully Bayesian Gaussian Process Regression (GPR). This work considers two approximation schemes for the intractable hyperparameter posterior: 1) Hamiltonian Monte Carlo (HMC) yielding a sampling-based approximation and 2) Variational Inference (VI) where the posterior over hyperparameters is approximated by a factorized Gaussian (mean-field) or a full-rank Gaussian accounting for correlations between hyperparameters. We analyze the predictive performance for fully Bayesian GPR on a range of benchmark data sets.

Recently, neural networks have been extensively employed to solve partial differential equations (PDEs) in physical system modeling. While major studies focus on learning system evolution on predefined static mesh discretizations, some methods utilize reinforcement learning or supervised learning techniques to create adaptive and dynamic meshes, due to the dynamic nature of these systems. However, these approaches face two primary challenges: (1) the need for expensive optimal mesh data, and (2) the change of the solution space's degree of freedom and topology during mesh refinement. To address these challenges, this paper proposes a neural PDE solver with a neural mesh adapter. To begin with, we introduce a novel data-free neural mesh adaptor, called Data-free Mesh Mover (DMM), with two main innovations. Firstly, it is an operator that maps the solution to adaptive meshes and is trained using the Monge-Amp\`ere equation without optimal mesh data. Secondly, it dynamically changes the mesh by moving existing nodes rather than adding or deleting nodes and edges. Theoretical analysis shows that meshes generated by DMM have the lowest interpolation error bound. Based on DMM, to efficiently and accurately model dynamic systems, we develop a moving mesh based neural PDE solver (MM-PDE) that embeds the moving mesh with a two-branch architecture and a learnable interpolation framework to preserve information within the data. Empirical experiments demonstrate that our method generates suitable meshes and considerably enhances accuracy when modeling widely considered PDE systems. The code can be found at: https://github.com/Peiyannn/MM-PDE.git.

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.

Decomposing physically-based materials from images into their constituent properties remains challenging, particularly when maintaining both computational efficiency and physical consistency. While recent diffusion-based approaches have shown promise, they face substantial computational overhead due to multiple denoising steps and separate models for different material properties. We present SuperMat, a single-step framework that achieves high-quality material decomposition with one-step inference. This enables end-to-end training with perceptual and re-render losses while decomposing albedo, metallic, and roughness maps at millisecond-scale speeds. We further extend our framework to 3D objects through a UV refinement network, enabling consistent material estimation across viewpoints while maintaining efficiency. Experiments demonstrate that SuperMat achieves state-of-the-art PBR material decomposition quality while reducing inference time from seconds to milliseconds per image, and completes PBR material estimation for 3D objects in approximately 3 seconds. The project page is at https://hyj542682306.github.io/SuperMat/.

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes high-fidelity 3D multiphase microstructures tailored to user specifications. Using this approach, we generate diverse two-phase and three-phase microstructures at high resolution (volumes of 128 times 128 times 64 voxels, representing >10^6 voxels each) within seconds, overcoming the scalability and time limitations of traditional simulation-based methods. Key design features, such as desired volume fractions and tortuosities, are incorporated as controllable inputs to guide the generative process, ensuring that the output structures meet prescribed statistical and topological targets. Moreover, the framework predicts corresponding manufacturing (processing) parameters for each generated microstructure, helping to bridge the gap between digital microstructure design and experimental fabrication. While demonstrated on organic photovoltaic (OPV) active-layer morphologies, the flexible architecture of our approach makes it readily adaptable to other material systems and microstructure datasets. By combining computational efficiency, adaptability, and experimental relevance, this framework addresses major limitations of existing methods and offers a powerful tool for accelerated materials discovery.

We present Point2SSM, a novel unsupervised learning approach for constructing correspondence-based statistical shape models (SSMs) directly from raw point clouds. SSM is crucial in clinical research, enabling population-level analysis of morphological variation in bones and organs. Traditional methods of SSM construction have limitations, including the requirement of noise-free surface meshes or binary volumes, reliance on assumptions or templates, and prolonged inference times due to simultaneous optimization of the entire cohort. Point2SSM overcomes these barriers by providing a data-driven solution that infers SSMs directly from raw point clouds, reducing inference burdens and increasing applicability as point clouds are more easily acquired. While deep learning on 3D point clouds has seen success in unsupervised representation learning and shape correspondence, its application to anatomical SSM construction is largely unexplored. We conduct a benchmark of state-of-the-art point cloud deep networks on the SSM task, revealing their limited robustness to clinical challenges such as noisy, sparse, or incomplete input and limited training data. Point2SSM addresses these issues through an attention-based module, providing effective correspondence mappings from learned point features. Our results demonstrate that the proposed method significantly outperforms existing networks in terms of accurate surface sampling and correspondence, better capturing population-level statistics.

Computer-aided design (CAD) significantly enhances the efficiency, accuracy, and innovation of design processes by enabling precise 2D and 3D modeling, extensive analysis, and optimization. Existing methods for creating CAD models rely on latent vectors or point clouds, which are difficult to obtain and costly to store. Recent advances in Multimodal Large Language Models (MLLMs) have inspired researchers to use natural language instructions and images for CAD model construction. However, these models still struggle with inferring accurate 3D spatial location and orientation, leading to inaccuracies in determining the spatial 3D starting points and extrusion directions for constructing geometries. This work introduces CAD-GPT, a CAD synthesis method with spatial reasoning-enhanced MLLM that takes either a single image or a textual description as input. To achieve precise spatial inference, our approach introduces a 3D Modeling Spatial Mechanism. This method maps 3D spatial positions and 3D sketch plane rotation angles into a 1D linguistic feature space using a specialized spatial unfolding mechanism, while discretizing 2D sketch coordinates into an appropriate planar space to enable precise determination of spatial starting position, sketch orientation, and 2D sketch coordinate translations. Extensive experiments demonstrate that CAD-GPT consistently outperforms existing state-of-the-art methods in CAD model synthesis, both quantitatively and qualitatively.

Depth maps are widely used in feed-forward 3D Gaussian Splatting (3DGS) pipelines by unprojecting them into 3D point clouds for novel view synthesis. This approach offers advantages such as efficient training, the use of known camera poses, and accurate geometry estimation. However, depth discontinuities at object boundaries often lead to fragmented or sparse point clouds, degrading rendering quality -- a well-known limitation of depth-based representations. To tackle this issue, we introduce PM-Loss, a novel regularization loss based on a pointmap predicted by a pre-trained transformer. Although the pointmap itself may be less accurate than the depth map, it effectively enforces geometric smoothness, especially around object boundaries. With the improved depth map, our method significantly improves the feed-forward 3DGS across various architectures and scenes, delivering consistently better rendering results. Our project page: https://aim-uofa.github.io/PMLoss

3D part assembly aims to understand part relationships and predict their 6-DoF poses to construct realistic 3D shapes, addressing the growing demand for autonomous assembly, which is crucial for robots. Existing methods mainly estimate the transformation of each part by training neural networks under supervision, which requires a substantial quantity of manually labeled data. However, the high cost of data collection and the immense variability of real-world shapes and parts make traditional methods impractical for large-scale applications. In this paper, we propose first a zero-shot part assembly method that utilizes pre-trained point cloud diffusion models as discriminators in the assembly process, guiding the manipulation of parts to form realistic shapes. Specifically, we theoretically demonstrate that utilizing a diffusion model for zero-shot part assembly can be transformed into an Iterative Closest Point (ICP) process. Then, we propose a novel pushing-away strategy to address the overlap parts, thereby further enhancing the robustness of the method. To verify our work, we conduct extensive experiments and quantitative comparisons to several strong baseline methods, demonstrating the effectiveness of the proposed approach, which even surpasses the supervised learning method. The code has been released on https://github.com/Ruiyuan-Zhang/Zero-Shot-Assembly.

This paper aims to generate materials for 3D meshes from text descriptions. Unlike existing methods that synthesize texture maps, we propose to generate segment-wise procedural material graphs as the appearance representation, which supports high-quality rendering and provides substantial flexibility in editing. Instead of relying on extensive paired data, i.e., 3D meshes with material graphs and corresponding text descriptions, to train a material graph generative model, we propose to leverage the pre-trained 2D diffusion model as a bridge to connect the text and material graphs. Specifically, our approach decomposes a shape into a set of segments and designs a segment-controlled diffusion model to synthesize 2D images that are aligned with mesh parts. Based on generated images, we initialize parameters of material graphs and fine-tune them through the differentiable rendering module to produce materials in accordance with the textual description. Extensive experiments demonstrate the superior performance of our framework in photorealism, resolution, and editability over existing methods. Project page: https://zhanghe3z.github.io/MaPa/

Learning semantically meaningful representations from unstructured 3D point clouds remains a central challenge in computer vision, especially in the absence of large-scale labeled datasets. While masked point modeling (MPM) is widely used in self-supervised 3D learning, its reconstruction-based objective can limit its ability to capture high-level semantics. We propose AsymDSD, an Asymmetric Dual Self-Distillation framework that unifies masked modeling and invariance learning through prediction in the latent space rather than the input space. AsymDSD builds on a joint embedding architecture and introduces several key design choices: an efficient asymmetric setup, disabling attention between masked queries to prevent shape leakage, multi-mask sampling, and a point cloud adaptation of multi-crop. AsymDSD achieves state-of-the-art results on ScanObjectNN (90.53%) and further improves to 93.72% when pretrained on 930k shapes, surpassing prior methods.

Inspired by the latest developments in multilevel Monte Carlo (MLMC) methods and randomised sketching for linear algebra problems we propose a MLMC estimator for real-time processing of matrix structured random data. Our algorithm is particularly effective in handling high-dimensional inner products and matrix multiplication, in applications of image analysis and large-scale supervised learning.

We propose a method to control material attributes of objects like roughness, metallic, albedo, and transparency in real images. Our method capitalizes on the generative prior of text-to-image models known for photorealism, employing a scalar value and instructions to alter low-level material properties. Addressing the lack of datasets with controlled material attributes, we generated an object-centric synthetic dataset with physically-based materials. Fine-tuning a modified pre-trained text-to-image model on this synthetic dataset enables us to edit material properties in real-world images while preserving all other attributes. We show the potential application of our model to material edited NeRFs.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

We propose a novel mixed-integer programming (MIP) formulation for generating precise sparse correspondences for highly non-rigid shapes. To this end, we introduce a projected Laplace-Beltrami operator (PLBO) which combines intrinsic and extrinsic geometric information to measure the deformation quality induced by predicted correspondences. We integrate the PLBO, together with an orientation-aware regulariser, into a novel MIP formulation that can be solved to global optimality for many practical problems. In contrast to previous methods, our approach is provably invariant to rigid transformations and global scaling, initialisation-free, has optimality guarantees, and scales to high resolution meshes with (empirically observed) linear time. We show state-of-the-art results for sparse non-rigid matching on several challenging 3D datasets, including data with inconsistent meshing, as well as applications in mesh-to-point-cloud matching.

We propose a learning-based method to recover normals, specularity, and roughness from a single diffuse image of a material, using microgeometry appearance as our primary cue. Previous methods that work on single images tend to produce over-smooth outputs with artifacts, operate at limited resolution, or train one model per class with little room for generalization. Previous methods that work on single images tend to produce over-smooth outputs with artifacts, operate at limited resolution, or train one model per class with little room for generalization. In contrast, in this work, we propose a novel capture approach that leverages a generative network with attention and a U-Net discriminator, which shows outstanding performance integrating global information at reduced computational complexity. We showcase the performance of our method with a real dataset of digitized textile materials and show that a commodity flatbed scanner can produce the type of diffuse illumination required as input to our method. Additionally, because the problem might be illposed -more than a single diffuse image might be needed to disambiguate the specular reflection- or because the training dataset is not representative enough of the real distribution, we propose a novel framework to quantify the model's confidence about its prediction at test time. Our method is the first one to deal with the problem of modeling uncertainty in material digitization, increasing the trustworthiness of the process and enabling more intelligent strategies for dataset creation, as we demonstrate with an active learning experiment.

Creating a physical digital twin of a real-world object has immense potential in robotics, content creation, and XR. In this paper, we present PhysTwin, a novel framework that uses sparse videos of dynamic objects under interaction to produce a photo- and physically realistic, real-time interactive virtual replica. Our approach centers on two key components: (1) a physics-informed representation that combines spring-mass models for realistic physical simulation, generative shape models for geometry, and Gaussian splats for rendering; and (2) a novel multi-stage, optimization-based inverse modeling framework that reconstructs complete geometry, infers dense physical properties, and replicates realistic appearance from videos. Our method integrates an inverse physics framework with visual perception cues, enabling high-fidelity reconstruction even from partial, occluded, and limited viewpoints. PhysTwin supports modeling various deformable objects, including ropes, stuffed animals, cloth, and delivery packages. Experiments show that PhysTwin outperforms competing methods in reconstruction, rendering, future prediction, and simulation under novel interactions. We further demonstrate its applications in interactive real-time simulation and model-based robotic motion planning.

We propose PRM, a novel photometric stereo based large reconstruction model to reconstruct high-quality meshes with fine-grained local details. Unlike previous large reconstruction models that prepare images under fixed and simple lighting as both input and supervision, PRM renders photometric stereo images by varying materials and lighting for the purposes, which not only improves the precise local details by providing rich photometric cues but also increases the model robustness to variations in the appearance of input images. To offer enhanced flexibility of images rendering, we incorporate a real-time physically-based rendering (PBR) method and mesh rasterization for online images rendering. Moreover, in employing an explicit mesh as our 3D representation, PRM ensures the application of differentiable PBR, which supports the utilization of multiple photometric supervisions and better models the specular color for high-quality geometry optimization. Our PRM leverages photometric stereo images to achieve high-quality reconstructions with fine-grained local details, even amidst sophisticated image appearances. Extensive experiments demonstrate that PRM significantly outperforms other models.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Generative machine learning methods, such as diffusion models and flow matching, have shown great potential in modeling complex system behaviors and building efficient surrogate models. However, these methods typically learn the underlying physics implicitly from data. We propose Physics-Based Flow Matching (PBFM), a novel generative framework that explicitly embeds physical constraints, both PDE residuals and algebraic relations, into the flow matching objective. We also introduce temporal unrolling at training time that improves the accuracy of the final, noise-free sample prediction. Our method jointly minimizes the flow matching loss and the physics-based residual loss without requiring hyperparameter tuning of their relative weights. Additionally, we analyze the role of the minimum noise level, sigma_{min}, in the context of physical constraints and evaluate a stochastic sampling strategy that helps to reduce physical residuals. Through extensive benchmarks on three representative PDE problems, we show that our approach yields up to an 8times more accurate physical residuals compared to FM, while clearly outperforming existing algorithms in terms of distributional accuracy. PBFM thus provides a principled and efficient framework for surrogate modeling, uncertainty quantification, and accelerated simulation in physics and engineering applications.

Accurate material retrieval is critical for creating realistic 3D assets. Existing methods rely on datasets that capture shape-invariant and lighting-varied representations of materials, which are scarce and face challenges due to limited diversity and inadequate real-world generalization. Most current approaches adopt traditional image search techniques. They fall short in capturing the unique properties of material spaces, leading to suboptimal performance in retrieval tasks. Addressing these challenges, we introduce MaRI, a framework designed to bridge the feature space gap between synthetic and real-world materials. MaRI constructs a shared embedding space that harmonizes visual and material attributes through a contrastive learning strategy by jointly training an image and a material encoder, bringing similar materials and images closer while separating dissimilar pairs within the feature space. To support this, we construct a comprehensive dataset comprising high-quality synthetic materials rendered with controlled shape variations and diverse lighting conditions, along with real-world materials processed and standardized using material transfer techniques. Extensive experiments demonstrate the superior performance, accuracy, and generalization capabilities of MaRI across diverse and complex material retrieval tasks, outperforming existing methods.

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

We present Material Anything, a fully-automated, unified diffusion framework designed to generate physically-based materials for 3D objects. Unlike existing methods that rely on complex pipelines or case-specific optimizations, Material Anything offers a robust, end-to-end solution adaptable to objects under diverse lighting conditions. Our approach leverages a pre-trained image diffusion model, enhanced with a triple-head architecture and rendering loss to improve stability and material quality. Additionally, we introduce confidence masks as a dynamic switcher within the diffusion model, enabling it to effectively handle both textured and texture-less objects across varying lighting conditions. By employing a progressive material generation strategy guided by these confidence masks, along with a UV-space material refiner, our method ensures consistent, UV-ready material outputs. Extensive experiments demonstrate our approach outperforms existing methods across a wide range of object categories and lighting conditions.

In this paper, we introduce MeshMamba, a neural network model for learning 3D articulated mesh models by employing the recently proposed Mamba State Space Models (Mamba-SSMs). MeshMamba is efficient and scalable in handling a large number of input tokens, enabling the generation and reconstruction of body mesh models with more than 10,000 vertices, capturing clothing and hand geometries. The key to effectively learning MeshMamba is the serialization technique of mesh vertices into orderings that are easily processed by Mamba. This is achieved by sorting the vertices based on body part annotations or the 3D vertex locations of a template mesh, such that the ordering respects the structure of articulated shapes. Based on MeshMamba, we design 1) MambaDiff3D, a denoising diffusion model for generating 3D articulated meshes and 2) Mamba-HMR, a 3D human mesh recovery model that reconstructs a human body shape and pose from a single image. Experimental results showed that MambaDiff3D can generate dense 3D human meshes in clothes, with grasping hands, etc., and outperforms previous approaches in the 3D human shape generation task. Additionally, Mamba-HMR extends the capabilities of previous non-parametric human mesh recovery approaches, which were limited to handling body-only poses using around 500 vertex tokens, to the whole-body setting with face and hands, while achieving competitive performance in (near) real-time.

Physically Based Rendering (PBR) materials play a crucial role in modern graphics, enabling photorealistic rendering across diverse environment maps. Developing an effective and efficient algorithm that is capable of automatically generating high-quality PBR materials rather than RGB texture for 3D meshes can significantly streamline the 3D content creation. Most existing methods leverage pre-trained 2D diffusion models for multi-view image synthesis, which often leads to severe inconsistency between the generated textures and input 3D meshes. This paper presents TexGaussian, a novel method that uses octant-aligned 3D Gaussian Splatting for rapid PBR material generation. Specifically, we place each 3D Gaussian on the finest leaf node of the octree built from the input 3D mesh to render the multi-view images not only for the albedo map but also for roughness and metallic. Moreover, our model is trained in a regression manner instead of diffusion denoising, capable of generating the PBR material for a 3D mesh in a single feed-forward process. Extensive experiments on publicly available benchmarks demonstrate that our method synthesizes more visually pleasing PBR materials and runs faster than previous methods in both unconditional and text-conditional scenarios, exhibiting better consistency with the given geometry. Our code and trained models are available at https://3d-aigc.github.io/TexGaussian.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

MATSim (Multi-Agent Transport Simulation Toolkit) is an open source large-scale agent-based transportation planning project applied to various areas like road transport, public transport, freight transport, regional evacuation, etc. BEAM (Behavior, Energy, Autonomy, and Mobility) framework extends MATSim to enable powerful and scalable analysis of urban transportation systems. The agents from the BEAM simulation exhibit 'mode choice' behavior based on multinomial logit model. In our study, we consider eight mode choices viz. bike, car, walk, ride hail, driving to transit, walking to transit, ride hail to transit, and ride hail pooling. The 'alternative specific constants' for each mode choice are critical hyperparameters in a configuration file related to a particular scenario under experimentation. We use the 'Urbansim-10k' BEAM scenario (with 10,000 population size) for all our experiments. Since these hyperparameters affect the simulation in complex ways, manual calibration methods are time consuming. We present a parallel Bayesian optimization method with early stopping rule to achieve fast convergence for the given multi-in-multi-out problem to its optimal configurations. Our model is based on an open source HpBandSter package. This approach combines hierarchy of several 1D Kernel Density Estimators (KDE) with a cheap evaluator (Hyperband, a single multidimensional KDE). Our model has also incorporated extrapolation based early stopping rule. With our model, we could achieve a 25% L1 norm for a large-scale BEAM simulation in fully autonomous manner. To the best of our knowledge, our work is the first of its kind applied to large-scale multi-agent transportation simulations. This work can be useful for surrogate modeling of scenarios with very large populations.

As a fundamental problem in computer vision, multi-view stereo (MVS) aims at recovering the 3D geometry of a target from a set of 2D images. Recent advances in MVS have shown that it is important to perceive non-local structured information for recovering geometry in low-textured areas. In this work, we propose a Hierarchical Prior Mining for Non-local Multi-View Stereo (HPM-MVS). The key characteristics are the following techniques that exploit non-local information to assist MVS: 1) A Non-local Extensible Sampling Pattern (NESP), which is able to adaptively change the size of sampled areas without becoming snared in locally optimal solutions. 2) A new approach to leverage non-local reliable points and construct a planar prior model based on K-Nearest Neighbor (KNN), to obtain potential hypotheses for the regions where prior construction is challenging. 3) A Hierarchical Prior Mining (HPM) framework, which is used to mine extensive non-local prior information at different scales to assist 3D model recovery, this strategy can achieve a considerable balance between the reconstruction of details and low-textured areas. Experimental results on the ETH3D and Tanks \& Temples have verified the superior performance and strong generalization capability of our method. Our code will be released.

We propose MeshLRM, a novel LRM-based approach that can reconstruct a high-quality mesh from merely four input images in less than one second. Different from previous large reconstruction models (LRMs) that focus on NeRF-based reconstruction, MeshLRM incorporates differentiable mesh extraction and rendering within the LRM framework. This allows for end-to-end mesh reconstruction by fine-tuning a pre-trained NeRF LRM with mesh rendering. Moreover, we improve the LRM architecture by simplifying several complex designs in previous LRMs. MeshLRM's NeRF initialization is sequentially trained with low- and high-resolution images; this new LRM training strategy enables significantly faster convergence and thereby leads to better quality with less compute. Our approach achieves state-of-the-art mesh reconstruction from sparse-view inputs and also allows for many downstream applications, including text-to-3D and single-image-to-3D generation. Project page: https://sarahweiii.github.io/meshlrm/

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.

This paper presents a NeRF-based framework for point cloud (PCD) reconstruction, specifically designed for indoor high-throughput plant phenotyping facilities. Traditional NeRF-based reconstruction methods require cameras to move around stationary objects, but this approach is impractical for high-throughput environments where objects are rapidly imaged while moving on conveyors or rotating pedestals. To address this limitation, we develop a variant of NeRF-based PCD reconstruction that uses a single stationary camera to capture images as the object rotates on a pedestal. Our workflow comprises COLMAP-based pose estimation, a straightforward pose transformation to simulate camera movement, and subsequent standard NeRF training. A defined Region of Interest (ROI) excludes irrelevant scene data, enabling the generation of high-resolution point clouds (10M points). Experimental results demonstrate excellent reconstruction fidelity, with precision-recall analyses yielding an F-score close to 100.00 across all evaluated plant objects. Although pose estimation remains computationally intensive with a stationary camera setup, overall training and reconstruction times are competitive, validating the method's feasibility for practical high-throughput indoor phenotyping applications. Our findings indicate that high-quality NeRF-based 3D reconstructions are achievable using a stationary camera, eliminating the need for complex camera motion or costly imaging equipment. This approach is especially beneficial when employing expensive and delicate instruments, such as hyperspectral cameras, for 3D plant phenotyping. Future work will focus on optimizing pose estimation techniques and further streamlining the methodology to facilitate seamless integration into automated, high-throughput 3D phenotyping pipelines.

An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material involved in the AM process, it is important to predict the material characterization property as a function of the processing conditions. In thermoelectric materials, the power factor is a measure of how efficiently the material can convert heat to electricity. While earlier works have predicted the material characterization properties of different thermoelectric materials using various techniques, implementation of machine learning models to predict the power factor of bismuth telluride (Bi2Te3) during the AM process has not been explored. This is important as Bi2Te3 is a standard material for low temperature applications. Thus, we used data about manufacturing processing parameters involved and in-situ sensor monitoring data collected during AM of Bi2Te3, to train different machine learning models in order to predict its thermoelectric power factor. We implemented supervised machine learning techniques using 80% training and 20% test data and further used the permutation feature importance method to identify important processing parameters and in-situ sensor features which were best at predicting power factor of the material. Ensemble-based methods like random forest, AdaBoost classifier, and bagging classifier performed the best in predicting power factor with the highest accuracy of 90% achieved by the bagging classifier model. Additionally, we found the top 15 processing parameters and in-situ sensor features to characterize the material manufacturing property like power factor. These features could further be optimized to maximize power factor of the thermoelectric material and improve the quality of the products built using this material.

The science of fractography revolves around the correlation between topographic characteristics of the fracture surface and the mechanisms and external conditions leading to their creation. While being a topic of investigation for centuries, it has remained mostly qualitative to date. A quantitative analysis of fracture surfaces is of prime interest for both the scientific community and the industrial sector, bearing the potential for improved understanding on the mechanisms controlling the fracture process and at the same time assessing the reliability of computational models currently being used for material design. With new advances in the field of image analysis, and specifically with machine learning tools becoming more accessible and reliable, it is now feasible to automate the process of extracting meaningful information from fracture surface images. Here, we propose a method of identifying and quantifying the relative appearance of intergranular and transgranular fracture events from scanning electron microscope images. The newly proposed method is based on a convolutional neural network algorithm for semantic segmentation. The proposed method is extensively tested and evaluated against two ceramic material systems (Al_2O_3,MgAl_2O_4) and shows high prediction accuracy, despite being trained on only one material system (MgAl_2O_4). While here attention is focused on brittle fracture characteristics, the method can be easily extended to account for other fracture morphologies, such as dimples, fatigue striations, etc.

To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. This study seeks to reduce the computational resources needed to determine a battery's internal states by replacing physics-based Li-ion battery models -- such as the single-particle model (SPM) and the pseudo-2D (P2D) model -- with a physics-informed neural network (PINN) surrogate. The surrogate model makes high-throughput techniques, such as Bayesian calibration, tractable to determine battery internal parameters from voltage responses. This manuscript is the first of a two-part series that introduces PINN surrogates of Li-ion battery models for parameter inference (i.e., state-of-health diagnostics). In this first part, a method is presented for constructing a PINN surrogate of the SPM. A multi-fidelity hierarchical training, where several neural nets are trained with multiple physics-loss fidelities is shown to significantly improve the surrogate accuracy when only training on the governing equation residuals. The implementation is made available in a companion repository (https://github.com/NREL/pinnstripes). The techniques used to develop a PINN surrogate of the SPM are extended in Part II for the PINN surrogate for the P2D battery model, and explore the Bayesian calibration capabilities of both surrogates.

Skid-steered wheel mobile robots (SSWMRs) are characterized by the unique domination of the tire-terrain skidding for the robot to move. The lack of reliable friction models cascade into unreliable motion models, especially the reduced ordered variants used for state estimation and robot control. Ensemble modeling is an emerging research direction where the overall motion model is broken down into a family of local models to distribute the performance and resource requirement and provide a fast real-time prediction. To this end, a gaussian mixture model based modeling identification of model clusters is adopted and implemented within an interactive multiple model (IMM) based state estimation. The framework is adopted and implemented for angular velocity as the estimated state for a mid scaled skid-steered wheel mobile robot platform.

Contact-rich manipulation tasks with stiff frictional elements like connector insertion are difficult to model with rigid-body simulators. In this work, we propose a new approach for modeling these environments by learning a quasi-static contact force model instead of a full simulator. Using a feature vector that contains information about the configuration and control, we find a linear mapping adequately captures the relationship between this feature vector and the sensed contact forces. A novel Linear Model Learning (LML) algorithm is used to solve for the globally optimal mapping in real time without any matrix inversions, resulting in an algorithm that runs in nearly constant time on a GPU as the model size increases. We validate the proposed approach for connector insertion both in simulation and hardware experiments, where the learned model is combined with an optimization-based controller to achieve smooth insertions in the presence of misalignments and uncertainty. Our website featuring videos, code, and more materials is available at https://model-based-plugging.github.io/.

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and continual learning experiments further highlight MoMa's potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

We investigate a primal-dual (PD) method for the saddle point problem (SPP) that uses a linear approximation of the primal function instead of the standard proximal step, resulting in a linearized PD (LPD) method. For convex-strongly concave SPP, we observe that the LPD method has a suboptimal dependence on the Lipschitz constant of the primal function. To fix this issue, we combine features of Accelerated Gradient Descent with the LPD method resulting in a single-loop Accelerated Linearized Primal-Dual (ALPD) method. ALPD method achieves the optimal gradient complexity when the SPP has a semi-linear coupling function. We also present an inexact ALPD method for SPPs with a general nonlinear coupling function that maintains the optimal gradient evaluations of the primal parts and significantly improves the gradient evaluations of the coupling term compared to the ALPD method. We verify our findings with numerical experiments.

Recently, state space models have exhibited strong global modeling capabilities and linear computational complexity in contrast to transformers. This research focuses on applying such architecture to more efficiently and effectively model point cloud data globally with linear computational complexity. In particular, for the first time, we demonstrate that Mamba-based point cloud methods can outperform previous methods based on transformer or multi-layer perceptrons (MLPs). To enable Mamba to process 3-D point cloud data more effectively, we propose a novel Consistent Traverse Serialization method to convert point clouds into 1-D point sequences while ensuring that neighboring points in the sequence are also spatially adjacent. Consistent Traverse Serialization yields six variants by permuting the order of x, y, and z coordinates, and the synergistic use of these variants aids Mamba in comprehensively observing point cloud data. Furthermore, to assist Mamba in handling point sequences with different orders more effectively, we introduce point prompts to inform Mamba of the sequence's arrangement rules. Finally, we propose positional encoding based on spatial coordinate mapping to inject positional information into point cloud sequences more effectively. Point Cloud Mamba surpasses the state-of-the-art (SOTA) point-based method PointNeXt and achieves new SOTA performance on the ScanObjectNN, ModelNet40, ShapeNetPart, and S3DIS datasets. It is worth mentioning that when using a more powerful local feature extraction module, our PCM achieves 79.6 mIoU on S3DIS, significantly surpassing the previous SOTA models, DeLA and PTv3, by 5.5 mIoU and 4.9 mIoU, respectively.

Reconstructing meshes from point clouds is an important task in fields such as robotics, autonomous systems, and medical imaging. This survey examines state-of-the-art learning-based approaches to mesh reconstruction, categorizing them into five paradigms: PointNet family, autoencoder architectures, deformation-based methods, point-move techniques, and primitive-based approaches. Each paradigm is explored in depth, detailing the primary approaches and their underlying methodologies. By comparing these techniques, our study serves as a comprehensive guide, and equips researchers and practitioners with the knowledge to navigate the landscape of learning-based mesh reconstruction techniques. The findings underscore the transformative potential of these methods, which often surpass traditional techniques in allowing detailed and efficient reconstructions.

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.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

We present MovingParts, a NeRF-based method for dynamic scene reconstruction and part discovery. We consider motion as an important cue for identifying parts, that all particles on the same part share the common motion pattern. From the perspective of fluid simulation, existing deformation-based methods for dynamic NeRF can be seen as parameterizing the scene motion under the Eulerian view, i.e., focusing on specific locations in space through which the fluid flows as time passes. However, it is intractable to extract the motion of constituting objects or parts using the Eulerian view representation. In this work, we introduce the dual Lagrangian view and enforce representations under the Eulerian/Lagrangian views to be cycle-consistent. Under the Lagrangian view, we parameterize the scene motion by tracking the trajectory of particles on objects. The Lagrangian view makes it convenient to discover parts by factorizing the scene motion as a composition of part-level rigid motions. Experimentally, our method can achieve fast and high-quality dynamic scene reconstruction from even a single moving camera, and the induced part-based representation allows direct applications of part tracking, animation, 3D scene editing, etc.

The Maximal Update Parametrization (muP) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-muP, which improves upon muP by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: muP ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-muP models reaching a lower loss than comparable muP models and working out-of-the-box in FP8.

Generative Models (GMs) have attracted considerable attention due to their tremendous success in various domains, such as computer vision where they are capable to generate impressive realistic-looking images. Likelihood-based GMs are attractive due to the possibility to generate new data by a single model evaluation. However, they typically achieve lower sample quality compared to state-of-the-art score-based diffusion models (DMs). This paper provides a significant step in the direction of addressing this limitation. The idea is to borrow one of the strengths of score-based DMs, which is the ability to perform accurate density estimation in low-density regions and to address manifold overfitting by means of data mollification. We connect data mollification through the addition of Gaussian noise to Gaussian homotopy, which is a well-known technique to improve optimization. Data mollification can be implemented by adding one line of code in the optimization loop, and we demonstrate that this provides a boost in generation quality of likelihood-based GMs, without computational overheads. We report results on image data sets with popular likelihood-based GMs, including variants of variational autoencoders and normalizing flows, showing large improvements in FID score.

Using parts of existing models to rebuild new models, commonly termed as example-based modeling, is a classical methodology in the realm of computer graphics. Previous works mostly focus on shape composition, making them very hard to use for realistic composition of 3D objects captured from real-world scenes. This leads to combining multiple NeRFs into a single 3D scene to achieve seamless appearance blending. However, the current SeamlessNeRF method struggles to achieve interactive editing and harmonious stitching for real-world scenes due to its gradient-based strategy and grid-based representation. To this end, we present an example-based modeling method that combines multiple Gaussian fields in a point-based representation using sample-guided synthesis. Specifically, as for composition, we create a GUI to segment and transform multiple fields in real time, easily obtaining a semantically meaningful composition of models represented by 3D Gaussian Splatting (3DGS). For texture blending, due to the discrete and irregular nature of 3DGS, straightforwardly applying gradient propagation as SeamlssNeRF is not supported. Thus, a novel sampling-based cloning method is proposed to harmonize the blending while preserving the original rich texture and content. Our workflow consists of three steps: 1) real-time segmentation and transformation of a Gaussian model using a well-tailored GUI, 2) KNN analysis to identify boundary points in the intersecting area between the source and target models, and 3) two-phase optimization of the target model using sampling-based cloning and gradient constraints. Extensive experimental results validate that our approach significantly outperforms previous works in terms of realistic synthesis, demonstrating its practicality. More demos are available at https://ingra14m.github.io/gs_stitching_website.

Deep learning-based point cloud modeling has been widely investigated as an indispensable component of general shape analysis. Recently, transformer and state space model (SSM) have shown promising capacities in point cloud learning. However, limited research has been conducted on medical point clouds, which have great potential in disease diagnosis and treatment. This paper presents an SSM-based hierarchical feature learning framework for medical point cloud understanding. Specifically, we down-sample input into multiple levels through the farthest point sampling. At each level, we perform a series of k-nearest neighbor (KNN) queries to aggregate multi-scale structural information. To assist SSM in processing point clouds, we introduce coordinate-order and inside-out scanning strategies for efficient serialization of irregular points. Point features are calculated progressively from short neighbor sequences and long point sequences through vanilla and group Point SSM blocks, to capture both local patterns and long-range dependencies. To evaluate the proposed method, we build a large-scale medical point cloud dataset named MedPointS for anatomy classification, completion, and segmentation. Extensive experiments conducted on MedPointS demonstrate that our method achieves superior performance across all tasks. The dataset is available at https://flemme-docs.readthedocs.io/en/latest/medpoints.html. Code is merged to a public medical imaging platform: https://github.com/wlsdzyzl/flemme.

System identification from videos aims to recover object geometry and governing physical laws. Existing methods integrate differentiable rendering with simulation but rely on predefined material priors, limiting their ability to handle unknown ones. We introduce MASIV, the first vision-based framework for material-agnostic system identification. Unlike existing approaches that depend on hand-crafted constitutive laws, MASIV employs learnable neural constitutive models, inferring object dynamics without assuming a scene-specific material prior. However, the absence of full particle state information imposes unique challenges, leading to unstable optimization and physically implausible behaviors. To address this, we introduce dense geometric guidance by reconstructing continuum particle trajectories, providing temporally rich motion constraints beyond sparse visual cues. Comprehensive experiments show that MASIV achieves state-of-the-art performance in geometric accuracy, rendering quality, and generalization ability.

Computing the matrix square root or its inverse in a differentiable manner is important in a variety of computer vision tasks. Previous methods either adopt the Singular Value Decomposition (SVD) to explicitly factorize the matrix or use the Newton-Schulz iteration (NS iteration) to derive the approximate solution. However, both methods are not computationally efficient enough in either the forward pass or in the backward pass. In this paper, we propose two more efficient variants to compute the differentiable matrix square root. For the forward propagation, one method is to use Matrix Taylor Polynomial (MTP), and the other method is to use Matrix Pad\'e Approximants (MPA). The backward gradient is computed by iteratively solving the continuous-time Lyapunov equation using the matrix sign function. Both methods yield considerable speed-up compared with the SVD or the Newton-Schulz iteration. Experimental results on the de-correlated batch normalization and second-order vision transformer demonstrate that our methods can also achieve competitive and even slightly better performances. The code is available at https://github.com/KingJamesSong/FastDifferentiableMatSqrt{https://github.com/KingJamesSong/FastDifferentiableMatSqrt}.

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.

Estimating human pose and shape from monocular images is a long-standing problem in computer vision. Since the release of statistical body models, 3D human mesh recovery has been drawing broader attention. With the same goal of obtaining well-aligned and physically plausible mesh results, two paradigms have been developed to overcome challenges in the 2D-to-3D lifting process: i) an optimization-based paradigm, where different data terms and regularization terms are exploited as optimization objectives; and ii) a regression-based paradigm, where deep learning techniques are embraced to solve the problem in an end-to-end fashion. Meanwhile, continuous efforts are devoted to improving the quality of 3D mesh labels for a wide range of datasets. Though remarkable progress has been achieved in the past decade, the task is still challenging due to flexible body motions, diverse appearances, complex environments, and insufficient in-the-wild annotations. To the best of our knowledge, this is the first survey to focus on the task of monocular 3D human mesh recovery. We start with the introduction of body models and then elaborate recovery frameworks and training objectives by providing in-depth analyses of their strengths and weaknesses. We also summarize datasets, evaluation metrics, and benchmark results. Open issues and future directions are discussed in the end, hoping to motivate researchers and facilitate their research in this area. A regularly updated project page can be found at https://github.com/tinatiansjz/hmr-survey.

The most widely used method for obtaining high-quality two-dimensional materials is through mechanical exfoliation of bulk crystals. Manual identification of suitable flakes from the resulting random distribution of crystal thicknesses and sizes on a substrate is a time-consuming, tedious task. Here, we present a platform for fully automated scanning, detection, and classification of two-dimensional materials, the source code of which we make openly available. Our platform is designed to be accurate, reliable, fast, and versatile in integrating new materials, making it suitable for everyday laboratory work. The implementation allows fully automated scanning and analysis of wafers with an average inference time of 100 ms for images of 2.3 Mpixels. The developed detection algorithm is based on a combination of the flakes' optical contrast toward the substrate and their geometric shape. We demonstrate that it is able to detect the majority of exfoliated flakes of various materials, with an average recall (AR50) between 67% and 89%. We also show that the algorithm can be trained with as few as five flakes of a given material, which we demonstrate for the examples of few-layer graphene, WSe_2, MoSe_2, CrI_3, 1T-TaS_2 and hexagonal BN. Our platform has been tested over a two-year period, during which more than 10^6 images of multiple different materials were acquired by over 30 individual researchers.

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.

Hamiltonian Monte Carlo (HMC) is a powerful algorithm to sample latent variables from Bayesian models. The advent of probabilistic programming languages (PPLs) frees users from writing inference algorithms and lets users focus on modeling. However, many models are difficult for HMC to solve directly, and often require tricks like model reparameterization. We are motivated by the fact that many of those models could be simplified by marginalization. We propose to use automatic marginalization as part of the sampling process using HMC in a graphical model extracted from a PPL, which substantially improves sampling from real-world hierarchical models.

In this paper, we propose a new mixed-integer linear programming (MILP) model ontology and a novel constraint typology of MILP formulations. MILP is a commonly used mathematical programming technique for modelling and solving real-life scheduling, routing, planning, resource allocation, and timetabling optimization problems providing optimized business solutions for industry sectors such as manufacturing, agriculture, defence, healthcare, medicine, energy, finance, and transportation. Despite the numerous real-life Combinatorial Optimization Problems found and solved and millions yet to be discovered and formulated, the number of types of constraints (the building blocks of a MILP) is relatively small. In the search for a suitable machine-readable knowledge representation structure for MILPs, we propose an optimization modelling tree built based upon an MILP model ontology that can be used as a guide for automated systems to elicit an MILP model from end-users on their combinatorial business optimization problems. Our ultimate aim is to develop a machine-readable knowledge representation for MILP that allows us to map an end-user's natural language description of the business optimization problem to an MILP formal specification as a first step towards automated mathematical modelling.

We introduce a new approach for generating realistic 3D models with UV maps through a representation termed "Object Images." This approach encapsulates surface geometry, appearance, and patch structures within a 64x64 pixel image, effectively converting complex 3D shapes into a more manageable 2D format. By doing so, we address the challenges of both geometric and semantic irregularity inherent in polygonal meshes. This method allows us to use image generation models, such as Diffusion Transformers, directly for 3D shape generation. Evaluated on the ABO dataset, our generated shapes with patch structures achieve point cloud FID comparable to recent 3D generative models, while naturally supporting PBR material generation.

Automatic 3D content creation has gained increasing attention recently, due to its potential in various applications such as video games, film industry, and AR/VR. Recent advancements in diffusion models and multimodal models have notably improved the quality and efficiency of 3D object generation given a single RGB image. However, 3D objects generated even by state-of-the-art methods are still unsatisfactory compared to human-created assets. Considering only textures instead of materials makes these methods encounter challenges in photo-realistic rendering, relighting, and flexible appearance editing. And they also suffer from severe misalignment between geometry and high-frequency texture details. In this work, we propose a novel approach to boost the quality of generated 3D objects from the perspective of Physics-Based Rendering (PBR) materials. By analyzing the components of PBR materials, we choose to consider albedo, roughness, metalness, and bump maps. For albedo and bump maps, we leverage Stable Diffusion fine-tuned on synthetic data to extract these values, with novel usages of these fine-tuned models to obtain 3D consistent albedo UV and bump UV for generated objects. In terms of roughness and metalness maps, we adopt a semi-automatic process to provide room for interactive adjustment, which we believe is more practical. Extensive experiments demonstrate that our model is generally beneficial for various state-of-the-art generation methods, significantly boosting the quality and realism of their generated 3D objects, with natural relighting effects and substantially improved geometry.

With advances in foundational and vision-language models, and effective fine-tuning techniques, a large number of both general and special-purpose models have been developed for a variety of visual tasks. Despite the flexibility and accessibility of these models, no single model is able to handle all tasks and/or applications that may be envisioned by potential users. Recent approaches, such as visual programming and multimodal LLMs with integrated tools aim to tackle complex visual tasks, by way of program synthesis. However, such approaches overlook user constraints (e.g., performance / computational needs), produce test-time sample-specific solutions that are difficult to deploy, and, sometimes, require low-level instructions that maybe beyond the abilities of a naive user. To address these limitations, we introduce MMFactory, a universal framework that includes model and metrics routing components, acting like a solution search engine across various available models. Based on a task description and few sample input-output pairs and (optionally) resource and/or performance constraints, MMFactory can suggest a diverse pool of programmatic solutions by instantiating and combining visio-lingual tools from its model repository. In addition to synthesizing these solutions, MMFactory also proposes metrics and benchmarks performance / resource characteristics, allowing users to pick a solution that meets their unique design constraints. From the technical perspective, we also introduced a committee-based solution proposer that leverages multi-agent LLM conversation to generate executable, diverse, universal, and robust solutions for the user. Experimental results show that MMFactory outperforms existing methods by delivering state-of-the-art solutions tailored to user problem specifications. Project page is available at https://davidhalladay.github.io/mmfactory_demo.

Complex chemical space and limited knowledge scope with biases holds immense challenge for human scientists, yet in automated materials discovery. Existing intelligent methods relies more on numerical computation, leading to inefficient exploration and results with hard-interpretability. To bridge this gap, we introduce a principles-guided material discovery system powered by language inferential multi-agent system (MAS), namely PriM. Our framework integrates automated hypothesis generation with experimental validation in a roundtable system of MAS, enabling systematic exploration while maintaining scientific rigor. Based on our framework, the case study of nano helix demonstrates higher materials exploration rate and property value while providing transparent reasoning pathways. This approach develops an automated-and-transparent paradigm for material discovery, with broad implications for rational design of functional materials. Code is publicly available at our https://github.com/amair-lab/PriM{GitHub}.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

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.

Existing Transformer-based models for point cloud analysis suffer from quadratic complexity, leading to compromised point cloud resolution and information loss. In contrast, the newly proposed Mamba model, based on state space models (SSM), outperforms Transformer in multiple areas with only linear complexity. However, the straightforward adoption of Mamba does not achieve satisfactory performance on point cloud tasks. In this work, we present Mamba3D, a state space model tailored for point cloud learning to enhance local feature extraction, achieving superior performance, high efficiency, and scalability potential. Specifically, we propose a simple yet effective Local Norm Pooling (LNP) block to extract local geometric features. Additionally, to obtain better global features, we introduce a bidirectional SSM (bi-SSM) with both a token forward SSM and a novel backward SSM that operates on the feature channel. Extensive experimental results show that Mamba3D surpasses Transformer-based counterparts and concurrent works in multiple tasks, with or without pre-training. Notably, Mamba3D achieves multiple SoTA, including an overall accuracy of 92.6% (train from scratch) on the ScanObjectNN and 95.1% (with single-modal pre-training) on the ModelNet40 classification task, with only linear complexity.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

Sparse matrices, more specifically SpGEMM kernels, are commonly found in a wide range of applications, spanning graph-based path-finding to machine learning algorithms (e.g., neural networks). A particular challenge in implementing SpGEMM kernels has been the pressure placed on DRAM memory. One approach to tackle this problem is to use an inner product method for the SpGEMM kernel implementation. While the inner product produces fewer intermediate results, it can end up saturating the memory bandwidth, given the high number of redundant fetches of the input matrix elements. Using an outer product-based SpGEMM kernel can reduce redundant fetches, but at the cost of increased overhead due to extra computation and memory accesses for producing/managing partial products. In this thesis, we introduce a novel SpGEMM kernel implementation based on the row-wise product approach. We leverage atomic instructions to merge intermediate partial products as they are generated. The use of atomic instructions eliminates the need to create partial product matrices. To evaluate our row-wise product approach, we map an optimized SpGEMM kernel to a custom accelerator designed to accelerate graph-based applications. The targeted accelerator is an experimental system named PIUMA, being developed by Intel. PIUMA provides several attractive features, including fast context switching, user-configurable caches, globally addressable memory, non-coherent caches, and asynchronous pipelines. We tailor our SpGEMM kernel to exploit many of the features of the PIUMA fabric. This thesis compares our SpGEMM implementation against prior solutions, all mapped to the PIUMA framework. We briefly describe some of the PIUMA architecture features and then delve into the details of our optimized SpGEMM kernel. Our SpGEMM kernel can achieve 9.4x speedup as compared to competing approaches.

The consistency model (CM) has recently made significant progress in accelerating the generation of diffusion models. However, its application to high-resolution, text-conditioned image generation in the latent space (a.k.a., LCM) remains unsatisfactory. In this paper, we identify three key flaws in the current design of LCM. We investigate the reasons behind these limitations and propose the Phased Consistency Model (PCM), which generalizes the design space and addresses all identified limitations. Our evaluations demonstrate that PCM significantly outperforms LCM across 1--16 step generation settings. While PCM is specifically designed for multi-step refinement, it achieves even superior or comparable 1-step generation results to previously state-of-the-art specifically designed 1-step methods. Furthermore, we show that PCM's methodology is versatile and applicable to video generation, enabling us to train the state-of-the-art few-step text-to-video generator. More details are available at https://g-u-n.github.io/projects/pcm/.

The Travelling Salesman Problem (TSP) remains a fundamental challenge in combinatorial optimization, inspiring diverse algorithmic strategies. This paper revisits the "heatmap + Monte Carlo Tree Search (MCTS)" paradigm that has recently gained traction for learning-based TSP solutions. Within this framework, heatmaps encode the likelihood of edges forming part of the optimal tour, and MCTS refines this probabilistic guidance to discover optimal solutions. Contemporary approaches have predominantly emphasized the refinement of heatmap generation through sophisticated learning models, inadvertently sidelining the critical role of MCTS. Our extensive empirical analysis reveals two pivotal insights: 1) The configuration of MCTS strategies profoundly influences the solution quality, demanding meticulous tuning to leverage their full potential; 2) Our findings demonstrate that a rudimentary and parameter-free heatmap, derived from the intrinsic k-nearest nature of TSP, can rival or even surpass the performance of complicated heatmaps, with strong generalizability across various scales. Empirical evaluations across various TSP scales underscore the efficacy of our approach, achieving competitive results. These observations challenge the prevailing focus on heatmap sophistication, advocating a reevaluation of the paradigm to harness both components synergistically. Our code is available at: https://github.com/LOGO-CUHKSZ/rethink_mcts_tsp.

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.

With the fast growth of parameter size, it becomes increasingly challenging to deploy large generative models as they typically require large GPU memory consumption and massive computation. Unstructured model pruning has been a common approach to reduce both GPU memory footprint and the overall computation while retaining good model accuracy. However, the existing solutions do not provide a highly-efficient support for handling unstructured sparsity on modern GPUs, especially on the highly-structured Tensor Core hardware. Therefore, we propose Flash-LLM for enabling low-cost and highly-efficient large generative model inference with the sophisticated support of unstructured sparsity on high-performance but highly restrictive Tensor Cores. Based on our key observation that the main bottleneck of generative model inference is the several skinny matrix multiplications for which Tensor Cores would be significantly under-utilized due to low computational intensity, we propose a general Load-as-Sparse and Compute-as-Dense methodology for unstructured sparse matrix multiplication. The basic insight is to address the significant memory bandwidth bottleneck while tolerating redundant computations that are not critical for end-to-end performance on Tensor Cores. Based on this, we design an effective software framework for Tensor Core based unstructured SpMM, leveraging on-chip resources for efficient sparse data extraction and computation/memory-access overlapping. At SpMM kernel level, Flash-LLM significantly outperforms the state-of-the-art library, i.e., Sputnik and SparTA by an average of 2.9x and 1.5x, respectively. At end-to-end framework level on OPT-30B/66B/175B models, for tokens per GPU-second, Flash-LLM achieves up to 3.8x and 3.6x improvement over DeepSpeed and FasterTransformer, respectively, with significantly lower inference cost.

We introduce MatSynth, a dataset of 4,000+ CC0 ultra-high resolution PBR materials. Materials are crucial components of virtual relightable assets, defining the interaction of light at the surface of geometries. Given their importance, significant research effort was dedicated to their representation, creation and acquisition. However, in the past 6 years, most research in material acquisiton or generation relied either on the same unique dataset, or on company-owned huge library of procedural materials. With this dataset we propose a significantly larger, more diverse, and higher resolution set of materials than previously publicly available. We carefully discuss the data collection process and demonstrate the benefits of this dataset on material acquisition and generation applications. The complete data further contains metadata with each material's origin, license, category, tags, creation method and, when available, descriptions and physical size, as well as 3M+ renderings of the augmented materials, in 1K, under various environment lightings. The MatSynth dataset is released through the project page at: https://www.gvecchio.com/matsynth.

Novel view acoustic synthesis (NVAS) aims to render binaural audio at any target viewpoint, given a mono audio emitted by a sound source at a 3D scene. Existing methods have proposed NeRF-based implicit models to exploit visual cues as a condition for synthesizing binaural audio. However, in addition to low efficiency originating from heavy NeRF rendering, these methods all have a limited ability of characterizing the entire scene environment such as room geometry, material properties, and the spatial relation between the listener and sound source. To address these issues, we propose a novel Audio-Visual Gaussian Splatting (AV-GS) model. To obtain a material-aware and geometry-aware condition for audio synthesis, we learn an explicit point-based scene representation with an audio-guidance parameter on locally initialized Gaussian points, taking into account the space relation from the listener and sound source. To make the visual scene model audio adaptive, we propose a point densification and pruning strategy to optimally distribute the Gaussian points, with the per-point contribution in sound propagation (e.g., more points needed for texture-less wall surfaces as they affect sound path diversion). Extensive experiments validate the superiority of our AV-GS over existing alternatives on the real-world RWAS and simulation-based SoundSpaces datasets.

The development of 2D foundation models for image segmentation has been significantly advanced by the Segment Anything Model (SAM). However, achieving similar success in 3D models remains a challenge due to issues such as non-unified data formats, lightweight models, and the scarcity of labeled data with diverse masks. To this end, we propose a 3D promptable segmentation model (Point-SAM) focusing on point clouds. Our approach utilizes a transformer-based method, extending SAM to the 3D domain. We leverage part-level and object-level annotations and introduce a data engine to generate pseudo labels from SAM, thereby distilling 2D knowledge into our 3D model. Our model outperforms state-of-the-art models on several indoor and outdoor benchmarks and demonstrates a variety of applications, such as 3D annotation. Codes and demo can be found at https://github.com/zyc00/Point-SAM.

Recent advances in 3D X-ray Computed Tomographic (CT) sensors have stimulated research efforts to unveil the extremely complex micro-scale processes that control the activity of soil microorganisms. Voxel-based description (up to hundreds millions voxels) of the pore space can be extracted, from grey level 3D CT scanner images, by means of simple image processing tools. Classical methods for numerical simulation of biological dynamics using mesh of voxels, such as Lattice Boltzmann Model (LBM), are too much time consuming. Thus, the use of more compact and reliable geometrical representations of pore space can drastically decrease the computational cost of the simulations. Several recent works propose basic analytic volume primitives (e.g. spheres, generalized cylinders, ellipsoids) to define a piece-wise approximation of pore space for numerical simulation of draining, diffusion and microbial decomposition. Such approaches work well but the drawback is that it generates approximation errors. In the present work, we study another alternative where pore space is described by means of geometrically relevant connected subsets of voxels (regions) computed from the curvilinear skeleton. Indeed, many works use the curvilinear skeleton (3D medial axis) for analyzing and partitioning 3D shapes within various domains (medicine, material sciences, petroleum engineering, etc.) but only a few ones in soil sciences. Within the context of soil sciences, most studies dealing with 3D medial axis focus on the determination of pore throats. Here, we segment pore space using curvilinear skeleton in order to achieve numerical simulation of microbial decomposition (including diffusion processes). We validate simulation outputs by comparison with other methods using different pore space geometrical representations (balls, voxels).

This paper aims to design a unified Computer-Aided Design (CAD) generation system that can easily generate CAD models based on the user's inputs in the form of textual description, images, point clouds, or even a combination of them. Towards this goal, we introduce the CAD-MLLM, the first system capable of generating parametric CAD models conditioned on the multimodal input. Specifically, within the CAD-MLLM framework, we leverage the command sequences of CAD models and then employ advanced large language models (LLMs) to align the feature space across these diverse multi-modalities data and CAD models' vectorized representations. To facilitate the model training, we design a comprehensive data construction and annotation pipeline that equips each CAD model with corresponding multimodal data. Our resulting dataset, named Omni-CAD, is the first multimodal CAD dataset that contains textual description, multi-view images, points, and command sequence for each CAD model. It contains approximately 450K instances and their CAD construction sequences. To thoroughly evaluate the quality of our generated CAD models, we go beyond current evaluation metrics that focus on reconstruction quality by introducing additional metrics that assess topology quality and surface enclosure extent. Extensive experimental results demonstrate that CAD-MLLM significantly outperforms existing conditional generative methods and remains highly robust to noises and missing points. The project page and more visualizations can be found at: https://cad-mllm.github.io/

Polymeric nano- and micro-scale particles have critical roles in tackling critical healthcare and energy challenges with their miniature characteristics. However, tailoring their synthesis process to meet specific design targets has traditionally depended on domain expertise and costly trial-and-errors. Recently, modeling strategies, particularly Bayesian optimization (BO), have been proposed to aid materials discovery for maximized/minimized properties. Coming from practical demands, this study for the first time integrates constrained and composite Bayesian optimization (CCBO) to perform efficient target value optimization under black-box feasibility constraints and limited data for laboratory experimentation. Using a synthetic problem that simulates electrospraying, a model nanomanufacturing process, CCBO strategically avoided infeasible conditions and efficiently optimized particle production towards predefined size targets, surpassing standard BO pipelines and providing decisions comparable to human experts. Further laboratory experiments validated CCBO capability to guide the rational synthesis of poly(lactic-co-glycolic acid) (PLGA) particles with diameters of 300 nm and 3.0 mum via electrospraying. With minimal initial data and unknown experiment constraints, CCBO reached the design targets within 4 iterations. Overall, the CCBO approach presents a versatile and holistic optimization paradigm for next-generation target-driven particle synthesis empowered by artificial intelligence (AI).

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Solving complex Partial Differential Equations (PDEs) accurately and efficiently is an essential and challenging problem in all scientific and engineering disciplines. Mesh movement methods provide the capability to improve the accuracy of the numerical solution without increasing the overall mesh degree of freedom count. Conventional sophisticated mesh movement methods are extremely expensive and struggle to handle scenarios with complex boundary geometries. However, existing learning-based methods require re-training from scratch given a different PDE type or boundary geometry, which limits their applicability, and also often suffer from robustness issues in the form of inverted elements. In this paper, we introduce the Universal Mesh Movement Network (UM2N), which -- once trained -- can be applied in a non-intrusive, zero-shot manner to move meshes with different size distributions and structures, for solvers applicable to different PDE types and boundary geometries. UM2N consists of a Graph Transformer (GT) encoder for extracting features and a Graph Attention Network (GAT) based decoder for moving the mesh. We evaluate our method on advection and Navier-Stokes based examples, as well as a real-world tsunami simulation case. Our method outperforms existing learning-based mesh movement methods in terms of the benchmarks described above. In comparison to the conventional sophisticated Monge-Amp\`ere PDE-solver based method, our approach not only significantly accelerates mesh movement, but also proves effective in scenarios where the conventional method fails. Our project page is at https://erizmr.github.io/UM2N/.

AI for partial differential equations (PDEs) has garnered significant attention, particularly with the emergence of Physics-informed neural networks (PINNs). The recent advent of Kolmogorov-Arnold Network (KAN) indicates that there is potential to revisit and enhance the previously MLP-based PINNs. Compared to MLPs, KANs offer interpretability and require fewer parameters. PDEs can be described in various forms, such as strong form, energy form, and inverse form. While mathematically equivalent, these forms are not computationally equivalent, making the exploration of different PDE formulations significant in computational physics. Thus, we propose different PDE forms based on KAN instead of MLP, termed Kolmogorov-Arnold-Informed Neural Network (KINN). We systematically compare MLP and KAN in various numerical examples of PDEs, including multi-scale, singularity, stress concentration, nonlinear hyperelasticity, heterogeneous, and complex geometry problems. Our results demonstrate that KINN significantly outperforms MLP in terms of accuracy and convergence speed for numerous PDEs in computational solid mechanics, except for the complex geometry problem. This highlights KINN's potential for more efficient and accurate PDE solutions in AI for PDEs.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

Clustering is a NP-hard problem. Thus, no optimal algorithm exists, heuristics are applied to cluster the data. Heuristics can be very resource-intensive, if not applied properly. For substantially large data sets computational efficiencies can be achieved by reducing the input space if a minimal loss of information can be achieved. Clustering algorithms, in general, face two common problems: 1) these converge to different settings with different initial conditions and; 2) the number of clusters has to be arbitrarily decided beforehand. This problem has become critical in the realm of big data. Recently, clustering algorithms have emerged which can speedup computations using parallel processing over the grid but face the aforementioned problems. Goals: Our goals are to find methods to cluster data which: 1) guarantee convergence to the same settings irrespective of the initial conditions; 2) eliminate the need to establish the number of clusters beforehand, and 3) can be applied to cluster large datasets. Methods: We introduce a method that combines probabilistic and combinatorial clustering methods to produce repeatable and compact clusters that are not sensitive to initial conditions. This method harnesses the power of k-means (a combinatorial clustering method) to cluster/partition very large dimensional datasets and uses the Gaussian Mixture Model (a probabilistic clustering method) to validate the k-means partitions. Results: We show that this method produces very compact clusters that are not sensitive to initial conditions. This method can be used to identify the most 'separable' set in a dataset which increases the 'clusterability' of a dataset. This method also eliminates the need to specify the number of clusters in advance.

One goal of dexterous robotic grasping is to allow robots to handle objects with the same level of flexibility and adaptability as humans. However, it remains a challenging task to generate an optimal grasping strategy for dexterous hands, especially when it comes to delicate manipulation and accurate adjustment the desired grasping poses for objects of varying shapes and sizes. In this paper, we propose a novel dexterous grasp generation scheme called GrainGrasp that provides fine-grained contact guidance for each fingertip. In particular, we employ a generative model to predict separate contact maps for each fingertip on the object point cloud, effectively capturing the specifics of finger-object interactions. In addition, we develop a new dexterous grasping optimization algorithm that solely relies on the point cloud as input, eliminating the necessity for complete mesh information of the object. By leveraging the contact maps of different fingertips, the proposed optimization algorithm can generate precise and determinable strategies for human-like object grasping. Experimental results confirm the efficiency of the proposed scheme.

We present 3D Spatial MultiModal Memory (M3), a multimodal memory system designed to retain information about medium-sized static scenes through video sources for visual perception. By integrating 3D Gaussian Splatting techniques with foundation models, M3 builds a multimodal memory capable of rendering feature representations across granularities, encompassing a wide range of knowledge. In our exploration, we identify two key challenges in previous works on feature splatting: (1) computational constraints in storing high-dimensional features for each Gaussian primitive, and (2) misalignment or information loss between distilled features and foundation model features. To address these challenges, we propose M3 with key components of principal scene components and Gaussian memory attention, enabling efficient training and inference. To validate M3, we conduct comprehensive quantitative evaluations of feature similarity and downstream tasks, as well as qualitative visualizations to highlight the pixel trace of Gaussian memory attention. Our approach encompasses a diverse range of foundation models, including vision-language models (VLMs), perception models, and large multimodal and language models (LMMs/LLMs). Furthermore, to demonstrate real-world applicability, we deploy M3's feature field in indoor scenes on a quadruped robot. Notably, we claim that M3 is the first work to address the core compression challenges in 3D feature distillation.

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)^{1-3} offer a computationally efficient alternative to density functional theory (DFT)^4 for PES modeling across the periodic table. However, their accuracy today is fundamentally constrained due to a reliance on DFT relaxation data.^{5,6} Here, we introduce MatPES, a foundational PES dataset comprising sim 400,000 structures carefully sampled from 281 million molecular dynamics snapshots that span 16 billion atomic environments. We demonstrate that UMLIPs trained on the modestly sized MatPES dataset can rival, or even outperform, prior models trained on much larger datasets across a broad range of equilibrium, near-equilibrium, and molecular dynamics property benchmarks. We also introduce the first high-fidelity PES dataset based on the revised regularized strongly constrained and appropriately normed (r^2SCAN) functional^7 with greatly improved descriptions of interatomic bonding. The open source MatPES initiative emphasizes the importance of data quality over quantity in materials science and enables broad community-driven advancements toward more reliable, generalizable, and efficient UMLIPs for large-scale materials discovery and design.

Recently, significant advancements have been made in the reconstruction and generation of 3D assets, including static cases and those with physical interactions. To recover the physical properties of 3D assets, existing methods typically assume that all materials belong to a specific predefined category (e.g., elasticity). However, such assumptions ignore the complex composition of multiple heterogeneous objects in real scenarios and tend to render less physically plausible animation given a wider range of objects. We propose OmniPhysGS for synthesizing a physics-based 3D dynamic scene composed of more general objects. A key design of OmniPhysGS is treating each 3D asset as a collection of constitutive 3D Gaussians. For each Gaussian, its physical material is represented by an ensemble of 12 physical domain-expert sub-models (rubber, metal, honey, water, etc.), which greatly enhances the flexibility of the proposed model. In the implementation, we define a scene by user-specified prompts and supervise the estimation of material weighting factors via a pretrained video diffusion model. Comprehensive experiments demonstrate that OmniPhysGS achieves more general and realistic physical dynamics across a broader spectrum of materials, including elastic, viscoelastic, plastic, and fluid substances, as well as interactions between different materials. Our method surpasses existing methods by approximately 3% to 16% in metrics of visual quality and text alignment.

Model Predictive Control (MPC) has been demonstrated to be effective in continuous control tasks. When a world model and a value function are available, planning a sequence of actions ahead of time leads to a better policy. Existing methods typically obtain the value function and the corresponding policy in a model-free manner. However, we find that such an approach struggles with complex tasks, resulting in poor policy learning and inaccurate value estimation. To address this problem, we leverage the strengths of MPC itself. In this work, we introduce Bootstrapped Model Predictive Control (BMPC), a novel algorithm that performs policy learning in a bootstrapped manner. BMPC learns a network policy by imitating an MPC expert, and in turn, uses this policy to guide the MPC process. Combined with model-based TD-learning, our policy learning yields better value estimation and further boosts the efficiency of MPC. We also introduce a lazy reanalyze mechanism, which enables computationally efficient imitation learning. Our method achieves superior performance over prior works on diverse continuous control tasks. In particular, on challenging high-dimensional locomotion tasks, BMPC significantly improves data efficiency while also enhancing asymptotic performance and training stability, with comparable training time and smaller network sizes. Code is available at https://github.com/wertyuilife2/bmpc.

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In this work, we explore the effects of Continued Pretraining (CPT), Supervised Fine-Tuning (SFT), and various preference-based optimization approaches, including Direct Preference Optimization (DPO) and Odds Ratio Preference Optimization (ORPO), on fine-tuned LLM performance. Our analysis shows how these strategies influence model outcomes and reveals that the merging of multiple fine-tuned models can lead to the emergence of capabilities that surpass the individual contributions of the parent models. We find that model merging leads to new functionalities that neither parent model could achieve alone, leading to improved performance in domain-specific assessments. Experiments with different model architectures are presented, including Llama 3.1 8B and Mistral 7B models, where similar behaviors are observed. Exploring whether the results hold also for much smaller models, we use a tiny LLM with 1.7 billion parameters and show that very small LLMs do not necessarily feature emergent capabilities under model merging, suggesting that model scaling may be a key component. In open-ended yet consistent chat conversations between a human and AI models, our assessment reveals detailed insights into how different model variants perform and show that the smallest model achieves a high intelligence score across key criteria including reasoning depth, creativity, clarity, and quantitative precision. Other experiments include the development of image generation prompts based on disparate biological material design concepts, to create new microstructures, architectural concepts, and urban design based on biological materials-inspired construction principles.

Industry 4.0 has revolutionized manufacturing by driving digitalization and shifting the paradigm toward additive manufacturing (AM). Fused Deposition Modeling (FDM), a key AM technology, enables the creation of highly customized, cost-effective products with minimal material waste through layer-by-layer extrusion, posing a significant challenge to traditional subtractive methods. However, the susceptibility of material extrusion techniques to errors often requires expert intervention to detect and mitigate defects that can severely compromise product quality. While automated error detection and machine learning models exist, their generalizability across diverse 3D printer setups, firmware, and sensors is limited, and deep learning methods require extensive labeled datasets, hindering scalability and adaptability. To address these challenges, we present a process monitoring and control framework that leverages pre-trained Large Language Models (LLMs) alongside 3D printers to detect and address printing defects. The LLM evaluates print quality by analyzing images captured after each layer or print segment, identifying failure modes and querying the printer for relevant parameters. It then generates and executes a corrective action plan. We validated the effectiveness of the proposed framework in identifying defects by comparing it against a control group of engineers with diverse AM expertise. Our evaluation demonstrated that LLM-based agents not only accurately identify common 3D printing errors, such as inconsistent extrusion, stringing, warping, and layer adhesion, but also effectively determine the parameters causing these failures and autonomously correct them without any need for human intervention.

Given a K-vertex simplex in a d-dimensional space, suppose we measure n points on the simplex with noise (hence, some of the observed points fall outside the simplex). Vertex hunting is the problem of estimating the K vertices of the simplex. A popular vertex hunting algorithm is successive projection algorithm (SPA). However, SPA is observed to perform unsatisfactorily under strong noise or outliers. We propose pseudo-point SPA (pp-SPA). It uses a projection step and a denoise step to generate pseudo-points and feed them into SPA for vertex hunting. We derive error bounds for pp-SPA, leveraging on extreme value theory of (possibly) high-dimensional random vectors. The results suggest that pp-SPA has faster rates and better numerical performances than SPA. Our analysis includes an improved non-asymptotic bound for the original SPA, which is of independent interest.

We introduce a new class of algorithms, Stochastic Generalized Method of Moments (SGMM), for estimation and inference on (overidentified) moment restriction models. Our SGMM is a novel stochastic approximation alternative to the popular Hansen (1982) (offline) GMM, and offers fast and scalable implementation with the ability to handle streaming datasets in real time. We establish the almost sure convergence, and the (functional) central limit theorem for the inefficient online 2SLS and the efficient SGMM. Moreover, we propose online versions of the Durbin-Wu-Hausman and Sargan-Hansen tests that can be seamlessly integrated within the SGMM framework. Extensive Monte Carlo simulations show that as the sample size increases, the SGMM matches the standard (offline) GMM in terms of estimation accuracy and gains over computational efficiency, indicating its practical value for both large-scale and online datasets. We demonstrate the efficacy of our approach by a proof of concept using two well known empirical examples with large sample sizes.

Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances. However, creating a procedural material given an input image requires professional knowledge and significant effort. In this work, we leverage the ability to convert procedural materials into standard Python programs and fine-tune a large pre-trained vision-language model (VLM) to generate such programs from input images. To enable effective fine-tuning, we also contribute an open-source procedural material dataset and propose to perform program-level augmentation by prompting another pre-trained large language model (LLM). Through extensive evaluation, we show that our method outperforms previous methods on both synthetic and real-world examples.

We present a probabilistic model for point cloud generation, which is fundamental for various 3D vision tasks such as shape completion, upsampling, synthesis and data augmentation. Inspired by the diffusion process in non-equilibrium thermodynamics, we view points in point clouds as particles in a thermodynamic system in contact with a heat bath, which diffuse from the original distribution to a noise distribution. Point cloud generation thus amounts to learning the reverse diffusion process that transforms the noise distribution to the distribution of a desired shape. Specifically, we propose to model the reverse diffusion process for point clouds as a Markov chain conditioned on certain shape latent. We derive the variational bound in closed form for training and provide implementations of the model. Experimental results demonstrate that our model achieves competitive performance in point cloud generation and auto-encoding. The code is available at https://github.com/luost26/diffusion-point-cloud.

Score-based generative models (SGMs) are a powerful class of generative models that exhibit remarkable empirical performance. Score-based generative modelling (SGM) consists of a ``noising'' stage, whereby a diffusion is used to gradually add Gaussian noise to data, and a generative model, which entails a ``denoising'' process defined by approximating the time-reversal of the diffusion. Existing SGMs assume that data is supported on a Euclidean space, i.e. a manifold with flat geometry. In many domains such as robotics, geoscience or protein modelling, data is often naturally described by distributions living on Riemannian manifolds and current SGM techniques are not appropriate. We introduce here Riemannian Score-based Generative Models (RSGMs), a class of generative models extending SGMs to Riemannian manifolds. We demonstrate our approach on a variety of manifolds, and in particular with earth and climate science spherical data.

We present formulation and open-source tools to achieve in-material model predictive control of sensor/actuator systems using learned forward kinematics and on-device computation. Microcontroller units (MCUs) that compute the prediction and control task while colocated with the sensors and actuators enable in-material untethered behaviors. In this approach, small parameter size neural network models learn forward kinematics offline. Our open-source compiler, nn4mc, generates code to offload these predictions onto MCUs. A Newton-Raphson solver then computes the control input in real time. We first benchmark this nonlinear control approach against a PID controller on a mass-spring-damper simulation. We then study experimental results on two experimental rigs with different sensing, actuation and computational hardware: a tendon-based platform with embedded LightLace sensors and a HASEL-based platform with magnetic sensors. Experimental results indicate effective high-bandwidth tracking of reference paths (greater than or equal to 120 Hz) with a small memory footprint (less than or equal to 6.4% of flash memory). The measured path following error does not exceed 2mm in the tendon-based platform. The simulated path following error does not exceed 1mm in the HASEL-based platform. The mean power consumption of this approach in an ARM Cortex-M4f device is 45.4 mW. This control approach is also compatible with Tensorflow Lite models and equivalent on-device code. In-material intelligence enables a new class of composites that infuse autonomy into structures and systems with refined artificial proprioception.

We present SOPHY, a generative model for 3D physics-aware shape synthesis. Unlike existing 3D generative models that focus solely on static geometry or 4D models that produce physics-agnostic animations, our approach jointly synthesizes shape, texture, and material properties related to physics-grounded dynamics, making the generated objects ready for simulations and interactive, dynamic environments. To train our model, we introduce a dataset of 3D objects annotated with detailed physical material attributes, along with an annotation pipeline for efficient material annotation. Our method enables applications such as text-driven generation of interactive, physics-aware 3D objects and single-image reconstruction of physically plausible shapes. Furthermore, our experiments demonstrate that jointly modeling shape and material properties enhances the realism and fidelity of generated shapes, improving performance on generative geometry evaluation metrics.

Mobile Manipulation (MoMa) systems incorporate the benefits of mobility and dexterity, thanks to the enlarged space in which they can move and interact with their environment. MoMa robots can also continuously perceive their environment when equipped with onboard sensors, e.g., an embodied camera. However, extracting task-relevant visual information in unstructured and cluttered environments such as households remains a challenge. In this work, we introduce an active perception pipeline for mobile manipulators to generate motions that are informative toward manipulation tasks such as grasping, in initially unknown, cluttered scenes. Our proposed approach ActPerMoMa generates robot trajectories in a receding horizon fashion, sampling trajectories and computing path-wise utilities that trade-off reconstructing the unknown scene by maximizing the visual information gain and the taskoriented objective, e.g., grasp success by maximizing grasp reachability efficiently. We demonstrate the efficacy of our method in simulated experiments with a dual-arm TIAGo++ MoMa robot performing mobile grasping in cluttered scenes and when its path is obstructed by external obstacles. We empirically analyze the contribution of various utilities and hyperparameters, and compare against representative baselines both with and without active perception objectives. Finally, we demonstrate the transfer of our mobile grasping strategy to the real world, showing a promising direction for active-perceptive MoMa.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

It is desired to equip robots with the capability of interacting with various soft materials as they are ubiquitous in the real world. While physics simulations are one of the predominant methods for data collection and robot training, simulating soft materials presents considerable challenges. Specifically, it is significantly more costly than simulating rigid objects in terms of simulation speed and storage requirements. These limitations typically restrict the scope of studies on soft materials to small and bounded areas, thereby hindering the learning of skills in broader spaces. To address this issue, we introduce UBSoft, a new simulation platform designed to support unbounded soft environments for robot skill acquisition. Our platform utilizes spatially adaptive resolution scales, where simulation resolution dynamically adjusts based on proximity to active robotic agents. Our framework markedly reduces the demand for extensive storage space and computation costs required for large-scale scenarios involving soft materials. We also establish a set of benchmark tasks in our platform, including both locomotion and manipulation tasks, and conduct experiments to evaluate the efficacy of various reinforcement learning algorithms and trajectory optimization techniques, both gradient-based and sampling-based. Preliminary results indicate that sampling-based trajectory optimization generally achieves better results for obtaining one trajectory to solve the task. Additionally, we conduct experiments in real-world environments to demonstrate that advancements made in our UBSoft simulator could translate to improved robot interactions with large-scale soft material. More videos can be found at https://vis-www.cs.umass.edu/ubsoft/.

In recent years, there has been rapid development in 3D generation models, opening up new possibilities for applications such as simulating the dynamic movements of 3D objects and customizing their behaviors. However, current 3D generative models tend to focus only on surface features such as color and shape, neglecting the inherent physical properties that govern the behavior of objects in the real world. To accurately simulate physics-aligned dynamics, it is essential to predict the physical properties of materials and incorporate them into the behavior prediction process. Nonetheless, predicting the diverse materials of real-world objects is still challenging due to the complex nature of their physical attributes. In this paper, we propose Physics3D, a novel method for learning various physical properties of 3D objects through a video diffusion model. Our approach involves designing a highly generalizable physical simulation system based on a viscoelastic material model, which enables us to simulate a wide range of materials with high-fidelity capabilities. Moreover, we distill the physical priors from a video diffusion model that contains more understanding of realistic object materials. Extensive experiments demonstrate the effectiveness of our method with both elastic and plastic materials. Physics3D shows great potential for bridging the gap between the physical world and virtual neural space, providing a better integration and application of realistic physical principles in virtual environments. Project page: https://liuff19.github.io/Physics3D.

We study the task of weakly-supervised point cloud semantic segmentation with sparse annotations (e.g., less than 0.1% points are labeled), aiming to reduce the expensive cost of dense annotations. Unfortunately, with extremely sparse annotated points, it is very difficult to extract both contextual and object information for scene understanding such as semantic segmentation. Motivated by masked modeling (e.g., MAE) in image and video representation learning, we seek to endow the power of masked modeling to learn contextual information from sparsely-annotated points. However, directly applying MAE to 3D point clouds with sparse annotations may fail to work. First, it is nontrivial to effectively mask out the informative visual context from 3D point clouds. Second, how to fully exploit the sparse annotations for context modeling remains an open question. In this paper, we propose a simple yet effective Contextual Point Cloud Modeling (CPCM) method that consists of two parts: a region-wise masking (RegionMask) strategy and a contextual masked training (CMT) method. Specifically, RegionMask masks the point cloud continuously in geometric space to construct a meaningful masked prediction task for subsequent context learning. CMT disentangles the learning of supervised segmentation and unsupervised masked context prediction for effectively learning the very limited labeled points and mass unlabeled points, respectively. Extensive experiments on the widely-tested ScanNet V2 and S3DIS benchmarks demonstrate the superiority of CPCM over the state-of-the-art.

Mesh generation has become a critical topic in recent years, forming the foundation of all 3D objects used across various applications, such as virtual reality, gaming, and 3D printing. With advancements in computational resources and machine learning, neural networks have emerged as powerful tools for generating high-quality 3D object representations, enabling accurate scene and object reconstructions. Despite these advancements, many methods produce meshes that lack realism or exhibit geometric and textural flaws, necessitating additional processing to improve their quality. This research introduces a convex optimization programming called disciplined convex programming to enhance existing meshes by refining their texture and geometry with a conic solver. By focusing on a sparse set of point clouds from both the original and target meshes, this method demonstrates significant improvements in mesh quality with minimal data requirements. To evaluate the approach, the classical dolphin mesh dataset from Facebook AI was used as a case study, with optimization performed using the CVXPY library. The results reveal promising potential for streamlined and effective mesh refinement.

Structured illumination microscopy (SIM) has become an important technique for optical super-resolution imaging because it allows a doubling of image resolution at speeds compatible for live-cell imaging. However, the reconstruction of SIM images is often slow and prone to artefacts. Here we propose a versatile reconstruction method, ML-SIM, which makes use of machine learning. The model is an end-to-end deep residual neural network that is trained on a simulated data set to be free of common SIM artefacts. ML-SIM is thus robust to noise and irregularities in the illumination patterns of the raw SIM input frames. The reconstruction method is widely applicable and does not require the acquisition of experimental training data. Since the training data are generated from simulations of the SIM process on images from generic libraries the method can be efficiently adapted to specific experimental SIM implementations. The reconstruction quality enabled by our method is compared with traditional SIM reconstruction methods, and we demonstrate advantages in terms of noise, reconstruction fidelity and contrast for both simulated and experimental inputs. In addition, reconstruction of one SIM frame typically only takes ~100ms to perform on PCs with modern Nvidia graphics cards, making the technique compatible with real-time imaging. The full implementation and the trained networks are available at http://ML-SIM.com.

In this paper, we propose a method to extract physically-based rendering (PBR) materials from a single real-world image. We do so in two steps: first, we map regions of the image to material concepts using a diffusion model, which allows the sampling of texture images resembling each material in the scene. Second, we benefit from a separate network to decompose the generated textures into Spatially Varying BRDFs (SVBRDFs), providing us with materials ready to be used in rendering applications. Our approach builds on existing synthetic material libraries with SVBRDF ground truth, but also exploits a diffusion-generated RGB texture dataset to allow generalization to new samples using unsupervised domain adaptation (UDA). Our contributions are thoroughly evaluated on synthetic and real-world datasets. We further demonstrate the applicability of our method for editing 3D scenes with materials estimated from real photographs. The code and models will be made open-source. Project page: https://astra-vision.github.io/MaterialPalette/

Crop biomass, a critical indicator of plant growth, health, and productivity, is invaluable for crop breeding programs and agronomic research. However, the accurate and scalable quantification of crop biomass remains inaccessible due to limitations in existing measurement methods. One of the obstacles impeding the advancement of current crop biomass prediction methodologies is the scarcity of publicly available datasets. Addressing this gap, we introduce a new dataset in this domain, i.e. Multi-modality dataset for crop biomass estimation (MMCBE). Comprising 216 sets of multi-view drone images, coupled with LiDAR point clouds, and hand-labelled ground truth, MMCBE represents the first multi-modality one in the field. This dataset aims to establish benchmark methods for crop biomass quantification and foster the development of vision-based approaches. We have rigorously evaluated state-of-the-art crop biomass estimation methods using MMCBE and ventured into additional potential applications, such as 3D crop reconstruction from drone imagery and novel-view rendering. With this publication, we are making our comprehensive dataset available to the broader community.

We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.

The industrial application motivating this work is the fatigue computation of aircraft engines' high-pressure turbine blades. The material model involves nonlinear elastoviscoplastic behavior laws, for which the parameters depend on the temperature. For this application, the temperature loading is not accurately known and can reach values relatively close to the creep temperature: important nonlinear effects occur and the solution strongly depends on the used thermal loading. We consider a nonlinear reduced order model able to compute, in the exploitation phase, the behavior of the blade for a new temperature field loading. The sensitivity of the solution to the temperature makes {the classical unenriched proper orthogonal decomposition method} fail. In this work, we propose a new error indicator, quantifying the error made by the reduced order model in computational complexity independent of the size of the high-fidelity reference model. In our framework, when the {error indicator} becomes larger than a given tolerance, the reduced order model is updated using one time step solution of the high-fidelity reference model. The approach is illustrated on a series of academic test cases and applied on a setting of industrial complexity involving 5 million degrees of freedom, where the whole procedure is computed in parallel with distributed memory.

The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for the discovery of new materials, which can target applications such as energy or electronic devices. However, most current methods for crystal structure prediction are computationally expensive, slowing the pace of innovation. Seeding structure prediction algorithms with quality generated candidates can overcome a major bottleneck. Here, we introduce CrystaLLM, a methodology for the versatile generation of crystal structures, based on the autoregressive large language modeling (LLM) of the Crystallographic Information File (CIF) format. Trained on millions of CIF files, CrystaLLM focuses on modeling crystal structures through text. CrystaLLM can produce plausible crystal structures for a wide range of inorganic compounds unseen in training, as demonstrated by ab initio simulations. The integration with predictors of formation energy permits the use of a Monte Carlo Tree Search algorithm to improve the generation of meaningful structures. Our approach challenges conventional representations of crystals, and demonstrates the potential of LLMs for learning effective 'world models' of crystal chemistry, which will lead to accelerated discovery and innovation in materials science.

We present V2M4, a novel 4D reconstruction method that directly generates a usable 4D mesh animation asset from a single monocular video. Unlike existing approaches that rely on priors from multi-view image and video generation models, our method is based on native 3D mesh generation models. Naively applying 3D mesh generation models to generate a mesh for each frame in a 4D task can lead to issues such as incorrect mesh poses, misalignment of mesh appearance, and inconsistencies in mesh geometry and texture maps. To address these problems, we propose a structured workflow that includes camera search and mesh reposing, condition embedding optimization for mesh appearance refinement, pairwise mesh registration for topology consistency, and global texture map optimization for texture consistency. Our method outputs high-quality 4D animated assets that are compatible with mainstream graphics and game software. Experimental results across a variety of animation types and motion amplitudes demonstrate the generalization and effectiveness of our method. Project page: https://windvchen.github.io/V2M4/.

We propose a compressive yet effective mesh representation, Blocked and Patchified Tokenization (BPT), facilitating the generation of meshes exceeding 8k faces. BPT compresses mesh sequences by employing block-wise indexing and patch aggregation, reducing their length by approximately 75\% compared to the original sequences. This compression milestone unlocks the potential to utilize mesh data with significantly more faces, thereby enhancing detail richness and improving generation robustness. Empowered with the BPT, we have built a foundation mesh generative model training on scaled mesh data to support flexible control for point clouds and images. Our model demonstrates the capability to generate meshes with intricate details and accurate topology, achieving SoTA performance on mesh generation and reaching the level for direct product usage.

We introduce RoboNinja, a learning-based cutting system for multi-material objects (i.e., soft objects with rigid cores such as avocados or mangos). In contrast to prior works using open-loop cutting actions to cut through single-material objects (e.g., slicing a cucumber), RoboNinja aims to remove the soft part of an object while preserving the rigid core, thereby maximizing the yield. To achieve this, our system closes the perception-action loop by utilizing an interactive state estimator and an adaptive cutting policy. The system first employs sparse collision information to iteratively estimate the position and geometry of an object's core and then generates closed-loop cutting actions based on the estimated state and a tolerance value. The "adaptiveness" of the policy is achieved through the tolerance value, which modulates the policy's conservativeness when encountering collisions, maintaining an adaptive safety distance from the estimated core. Learning such cutting skills directly on a real-world robot is challenging. Yet, existing simulators are limited in simulating multi-material objects or computing the energy consumption during the cutting process. To address this issue, we develop a differentiable cutting simulator that supports multi-material coupling and allows for the generation of optimized trajectories as demonstrations for policy learning. Furthermore, by using a low-cost force sensor to capture collision feedback, we were able to successfully deploy the learned model in real-world scenarios, including objects with diverse core geometries and soft materials.

This paper presents a parameter-efficient prompt tuning method, named PPT, to adapt a large multi-modal model for 3D point cloud understanding. Existing strategies are quite expensive in computation and storage, and depend on time-consuming prompt engineering. We address the problems from three aspects. Firstly, a PromptLearner module is devised to replace hand-crafted prompts with learnable contexts to automate the prompt tuning process. Then, we lock the pre-trained backbone instead of adopting the full fine-tuning paradigm to substantially improve the parameter efficiency. Finally, a lightweight PointAdapter module is arranged near target tasks to enhance prompt tuning for 3D point cloud understanding. Comprehensive experiments are conducted to demonstrate the superior parameter and data efficiency of the proposed method.Meanwhile, we obtain new records on 4 public datasets and multiple 3D tasks, i.e., point cloud recognition, few-shot learning, and part segmentation. The implementation is available at https://github.com/auniquesun/PPT.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

We propose a method to estimate the mechanical parameters of fabrics using a casual capture setup with a depth camera. Our approach enables to create mechanically-correct digital representations of real-world textile materials, which is a fundamental step for many interactive design and engineering applications. As opposed to existing capture methods, which typically require expensive setups, video sequences, or manual intervention, our solution can capture at scale, is agnostic to the optical appearance of the textile, and facilitates fabric arrangement by non-expert operators. To this end, we propose a sim-to-real strategy to train a learning-based framework that can take as input one or multiple images and outputs a full set of mechanical parameters. Thanks to carefully designed data augmentation and transfer learning protocols, our solution generalizes to real images despite being trained only on synthetic data, hence successfully closing the sim-to-real loop.Key in our work is to demonstrate that evaluating the regression accuracy based on the similarity at parameter space leads to an inaccurate distances that do not match the human perception. To overcome this, we propose a novel metric for fabric drape similarity that operates on the image domain instead on the parameter space, allowing us to evaluate our estimation within the context of a similarity rank. We show that out metric correlates with human judgments about the perception of drape similarity, and that our model predictions produce perceptually accurate results compared to the ground truth parameters.

Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning (ML) for metamaterial discovery is hindered by three fundamental challenges: (C1) Data Heterogeneity Challenge arises from heterogeneous data sources, heterogeneous composition scales, and heterogeneous structure categories; (C2) Model Complexity Challenge stems from the intricate geometric constraints of ML models, which complicate their adaptation to metamaterial structures; and (C3) Human-AI Collaboration Challenge comes from the "dual black-box'' nature of sophisticated ML models and the need for intuitive user interfaces. To tackle these challenges, we introduce a unified framework, named MetamatBench, that operates on three levels. (1) At the data level, we integrate and standardize 5 heterogeneous, multi-modal metamaterial datasets. (2) The ML level provides a comprehensive toolkit that adapts 17 state-of-the-art ML methods for metamaterial discovery. It also includes a comprehensive evaluation suite with 12 novel performance metrics with finite element-based assessments to ensure accurate and reliable model validation. (3) The user level features a visual-interactive interface that bridges the gap between complex ML techniques and non-ML researchers, advancing property prediction and inverse design of metamaterials for research and applications. MetamatBench offers a unified platform deployed at http://zhoulab-1.cs.vt.edu:5550 that enables machine learning researchers and practitioners to develop and evaluate new methodologies in metamaterial discovery. For accessibility and reproducibility, we open-source our benchmark and the codebase at https://github.com/cjpcool/Metamaterial-Benchmark.

Although data diffusion embeddings are ubiquitous in unsupervised learning and have proven to be a viable technique for uncovering the underlying intrinsic geometry of data, diffusion embeddings are inherently limited due to their discrete nature. To this end, we propose neural FIM, a method for computing the Fisher information metric (FIM) from point cloud data - allowing for a continuous manifold model for the data. Neural FIM creates an extensible metric space from discrete point cloud data such that information from the metric can inform us of manifold characteristics such as volume and geodesics. We demonstrate Neural FIM's utility in selecting parameters for the PHATE visualization method as well as its ability to obtain information pertaining to local volume illuminating branching points and cluster centers embeddings of a toy dataset and two single-cell datasets of IPSC reprogramming and PBMCs (immune cells).

Few-shot 3D point cloud segmentation (FS-PCS) aims at generalizing models to segment novel categories with minimal annotated support samples. While existing FS-PCS methods have shown promise, they primarily focus on unimodal point cloud inputs, overlooking the potential benefits of leveraging multimodal information. In this paper, we address this gap by introducing a multimodal FS-PCS setup, utilizing textual labels and the potentially available 2D image modality. Under this easy-to-achieve setup, we present the MultiModal Few-Shot SegNet (MM-FSS), a model effectively harnessing complementary information from multiple modalities. MM-FSS employs a shared backbone with two heads to extract intermodal and unimodal visual features, and a pretrained text encoder to generate text embeddings. To fully exploit the multimodal information, we propose a Multimodal Correlation Fusion (MCF) module to generate multimodal correlations, and a Multimodal Semantic Fusion (MSF) module to refine the correlations using text-aware semantic guidance. Additionally, we propose a simple yet effective Test-time Adaptive Cross-modal Calibration (TACC) technique to mitigate training bias, further improving generalization. Experimental results on S3DIS and ScanNet datasets demonstrate significant performance improvements achieved by our method. The efficacy of our approach indicates the benefits of leveraging commonly-ignored free modalities for FS-PCS, providing valuable insights for future research. The code is available at https://github.com/ZhaochongAn/Multimodality-3D-Few-Shot

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

Creating plausible surfaces is an essential component in achieving a high degree of realism in rendering. To relieve artists, who create these surfaces in a time-consuming, manual process, automated retrieval of the spatially-varying Bidirectional Reflectance Distribution Function (SVBRDF) from a single mobile phone image is desirable. By leveraging a deep neural network, this casual capturing method can be achieved. The trained network can estimate per pixel normal, base color, metallic and roughness parameters from the Disney BRDF. The input image is taken with a mobile phone lit by the camera flash. The network is trained to compensate for environment lighting and thus learned to reduce artifacts introduced by other light sources. These losses contain a multi-scale discriminator with an additional perceptual loss, a rendering loss using a differentiable renderer, and a parameter loss. Besides the local precision, this loss formulation generates material texture maps which are globally more consistent. The network is set up as a generator network trained in an adversarial fashion to ensure that only plausible maps are produced. The estimated parameters not only reproduce the material faithfully in rendering but capture the style of hand-authored materials due to the more global loss terms compared to previous works without requiring additional post-processing. Both the resolution and the quality is improved.

As interest grows in world models that predict future states from current observations and actions, accurately modeling part-level dynamics has become increasingly relevant for various applications. Existing approaches, such as Puppet-Master, rely on fine-tuning large-scale pre-trained video diffusion models, which are impractical for real-world use due to the limitations of 2D video representation and slow processing times. To overcome these challenges, we present PartRM, a novel 4D reconstruction framework that simultaneously models appearance, geometry, and part-level motion from multi-view images of a static object. PartRM builds upon large 3D Gaussian reconstruction models, leveraging their extensive knowledge of appearance and geometry in static objects. To address data scarcity in 4D, we introduce the PartDrag-4D dataset, providing multi-view observations of part-level dynamics across over 20,000 states. We enhance the model's understanding of interaction conditions with a multi-scale drag embedding module that captures dynamics at varying granularities. To prevent catastrophic forgetting during fine-tuning, we implement a two-stage training process that focuses sequentially on motion and appearance learning. Experimental results show that PartRM establishes a new state-of-the-art in part-level motion learning and can be applied in manipulation tasks in robotics. Our code, data, and models are publicly available to facilitate future research.

We propose conditional flows of the maximum mean discrepancy (MMD) with the negative distance kernel for posterior sampling and conditional generative modeling. This MMD, which is also known as energy distance, has several advantageous properties like efficient computation via slicing and sorting. We approximate the joint distribution of the ground truth and the observations using discrete Wasserstein gradient flows and establish an error bound for the posterior distributions. Further, we prove that our particle flow is indeed a Wasserstein gradient flow of an appropriate functional. The power of our method is demonstrated by numerical examples including conditional image generation and inverse problems like superresolution, inpainting and computed tomography in low-dose and limited-angle settings.

Large Reconstruction Models have made significant strides in the realm of automated 3D content generation from single or multiple input images. Despite their success, these models often produce 3D meshes with geometric inaccuracies, stemming from the inherent challenges of deducing 3D shapes solely from image data. In this work, we introduce a novel framework, the Large Image and Point Cloud Alignment Model (LAM3D), which utilizes 3D point cloud data to enhance the fidelity of generated 3D meshes. Our methodology begins with the development of a point-cloud-based network that effectively generates precise and meaningful latent tri-planes, laying the groundwork for accurate 3D mesh reconstruction. Building upon this, our Image-Point-Cloud Feature Alignment technique processes a single input image, aligning to the latent tri-planes to imbue image features with robust 3D information. This process not only enriches the image features but also facilitates the production of high-fidelity 3D meshes without the need for multi-view input, significantly reducing geometric distortions. Our approach achieves state-of-the-art high-fidelity 3D mesh reconstruction from a single image in just 6 seconds, and experiments on various datasets demonstrate its effectiveness.

Likelihood-free inference methods typically make use of a distance between simulated and real data. A common example is the maximum mean discrepancy (MMD), which has previously been used for approximate Bayesian computation, minimum distance estimation, generalised Bayesian inference, and within the nonparametric learning framework. The MMD is commonly estimated at a root-m rate, where m is the number of simulated samples. This can lead to significant computational challenges since a large m is required to obtain an accurate estimate, which is crucial for parameter estimation. In this paper, we propose a novel estimator for the MMD with significantly improved sample complexity. The estimator is particularly well suited for computationally expensive smooth simulators with low- to mid-dimensional inputs. This claim is supported through both theoretical results and an extensive simulation study on benchmark simulators.

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution electron microscopy offers a potential source of structural data, converting these images into simulation-ready formats remains labor-intensive and error-prone, creating a bottleneck for model training and validation. We introduce AutoMat, an end-to-end, agent-assisted pipeline that automatically transforms scanning transmission electron microscopy (STEM) images into atomic crystal structures and predicts their physical properties. AutoMat combines pattern-adaptive denoising, physics-guided template retrieval, symmetry-aware atomic reconstruction, fast relaxation and property prediction via MatterSim, and coordinated orchestration across all stages. We propose the first dedicated STEM2Mat-Bench for this task and evaluate performance using lattice RMSD, formation energy MAE, and structure-matching success rate. By orchestrating external tool calls, AutoMat enables a text-only LLM to outperform vision-language models in this domain, achieving closed-loop reasoning throughout the pipeline. In large-scale experiments over 450 structure samples, AutoMat substantially outperforms existing multimodal large language models and tools. These results validate both AutoMat and STEM2Mat-Bench, marking a key step toward bridging microscopy and atomistic simulation in materials science.The code and dataset are publicly available at https://github.com/yyt-2378/AutoMat and https://huggingface.co/datasets/yaotianvector/STEM2Mat.

Point cloud analysis is challenging due to the irregularity of the point cloud data structure. Existing works typically employ the ad-hoc sampling-grouping operation of PointNet++, followed by sophisticated local and/or global feature extractors for leveraging the 3D geometry of the point cloud. Unfortunately, the sampling-grouping operations do not address the point cloud's irregularity, whereas the intricate local and/or global feature extractors led to poor computational efficiency. In this paper, we introduce a novel DualNorm module after the sampling-grouping operation to effectively and efficiently address the irregularity issue. The DualNorm module consists of Point Normalization, which normalizes the grouped points to the sampled points, and Reverse Point Normalization, which normalizes the sampled points to the grouped points. The proposed framework, PointNorm, utilizes local mean and global standard deviation to benefit from both local and global features while maintaining a faithful inference speed. Experiments show that we achieved excellent accuracy and efficiency on ModelNet40 classification, ScanObjectNN classification, ShapeNetPart Part Segmentation, and S3DIS Semantic Segmentation. Code is available at https://github.com/ShenZheng2000/PointNorm-for-Point-Cloud-Analysis.

Text-to-3D generation has recently garnered significant attention, fueled by 2D diffusion models trained on billions of image-text pairs. Existing methods primarily rely on score distillation to leverage the 2D diffusion priors to supervise the generation of 3D models, e.g., NeRF. However, score distillation is prone to suffer the view inconsistency problem, and implicit NeRF modeling can also lead to an arbitrary shape, thus leading to less realistic and uncontrollable 3D generation. In this work, we propose a flexible framework of Points-to-3D to bridge the gap between sparse yet freely available 3D points and realistic shape-controllable 3D generation by distilling the knowledge from both 2D and 3D diffusion models. The core idea of Points-to-3D is to introduce controllable sparse 3D points to guide the text-to-3D generation. Specifically, we use the sparse point cloud generated from the 3D diffusion model, Point-E, as the geometric prior, conditioned on a single reference image. To better utilize the sparse 3D points, we propose an efficient point cloud guidance loss to adaptively drive the NeRF's geometry to align with the shape of the sparse 3D points. In addition to controlling the geometry, we propose to optimize the NeRF for a more view-consistent appearance. To be specific, we perform score distillation to the publicly available 2D image diffusion model ControlNet, conditioned on text as well as depth map of the learned compact geometry. Qualitative and quantitative comparisons demonstrate that Points-to-3D improves view consistency and achieves good shape controllability for text-to-3D generation. Points-to-3D provides users with a new way to improve and control text-to-3D generation.

We consider the problem of estimating (diagonally dominant) M-matrices as precision matrices in Gaussian graphical models. These models exhibit intriguing properties, such as the existence of the maximum likelihood estimator with merely two observations for M-matrices lauritzen2019maximum,slawski2015estimation and even one observation for diagonally dominant M-matrices truell2021maximum. We propose an adaptive multiple-stage estimation method that refines the estimate by solving a weighted ell_1-regularized problem at each stage. Furthermore, we develop a unified framework based on the gradient projection method to solve the regularized problem, incorporating distinct projections to handle the constraints of M-matrices and diagonally dominant M-matrices. A theoretical analysis of the estimation error is provided. Our method outperforms state-of-the-art methods in precision matrix estimation and graph edge identification, as evidenced by synthetic and financial time-series data sets.

We explore a generative machine learning-based approach for estimating multi-dimensional probability density functions (PDFs) in a target sample using a statistically independent but related control sample - a common challenge in particle physics data analysis. The generative model must accurately reproduce individual observable distributions while preserving the correlations between them, based on the input multidimensional distribution from the control sample. Here we present a conditional normalizing flow model (CNF) based on a chain of bijectors which learns to transform unpaired simulation events to data events. We assess the performance of the CNF model in the context of LHC Higgs to diphoton analysis, where we use the CNF model to convert a Monte Carlo diphoton sample to one that models data. We show that the CNF model can accurately model complex data distributions and correlations. We also leverage the recently popularized Modified Differential Multiplier Method (MDMM) to improve the convergence of our model and assign physical meaning to usually arbitrary loss-function parameters.

We present MatAtlas, a method for consistent text-guided 3D model texturing. Following recent progress we leverage a large scale text-to-image generation model (e.g., Stable Diffusion) as a prior to texture a 3D model. We carefully design an RGB texturing pipeline that leverages a grid pattern diffusion, driven by depth and edges. By proposing a multi-step texture refinement process, we significantly improve the quality and 3D consistency of the texturing output. To further address the problem of baked-in lighting, we move beyond RGB colors and pursue assigning parametric materials to the assets. Given the high-quality initial RGB texture, we propose a novel material retrieval method capitalized on Large Language Models (LLM), enabling editabiliy and relightability. We evaluate our method on a wide variety of geometries and show that our method significantly outperform prior arts. We also analyze the role of each component through a detailed ablation study.

Dynamic Mode Decomposition (DMD) is an equation-free method that aims at reconstructing the best linear fit from temporal datasets. In this paper, we show that DMD does not provide accurate approximation for datasets describing oscillatory dynamics, like spiral waves and relaxation oscillations, or spatio-temporal Turing instability. Inspired from the classical "divide and conquer" approach, we propose a piecewise version of DMD (pDMD) to overcome this problem. The main idea is to split the original dataset in N submatrices and then apply the exact (randomized) DMD method in each subset of the obtained partition. We describe the pDMD algorithm in detail and we introduce some error indicators to evaluate its performance when N is increased. Numerical experiments show that very accurate reconstructions are obtained by pDMD for datasets arising from time snapshots of some reaction-diffusion PDE systems, like the FitzHugh-Nagumo model, the lambda-omega system and the DIB morpho-chemical system for battery modeling.

In the realm of digital creativity, our potential to craft intricate 3D worlds from imagination is often hampered by the limitations of existing digital tools, which demand extensive expertise and efforts. To narrow this disparity, we introduce CLAY, a 3D geometry and material generator designed to effortlessly transform human imagination into intricate 3D digital structures. CLAY supports classic text or image inputs as well as 3D-aware controls from diverse primitives (multi-view images, voxels, bounding boxes, point clouds, implicit representations, etc). At its core is a large-scale generative model composed of a multi-resolution Variational Autoencoder (VAE) and a minimalistic latent Diffusion Transformer (DiT), to extract rich 3D priors directly from a diverse range of 3D geometries. Specifically, it adopts neural fields to represent continuous and complete surfaces and uses a geometry generative module with pure transformer blocks in latent space. We present a progressive training scheme to train CLAY on an ultra large 3D model dataset obtained through a carefully designed processing pipeline, resulting in a 3D native geometry generator with 1.5 billion parameters. For appearance generation, CLAY sets out to produce physically-based rendering (PBR) textures by employing a multi-view material diffusion model that can generate 2K resolution textures with diffuse, roughness, and metallic modalities. We demonstrate using CLAY for a range of controllable 3D asset creations, from sketchy conceptual designs to production ready assets with intricate details. Even first time users can easily use CLAY to bring their vivid 3D imaginations to life, unleashing unlimited creativity.

3D creation has always been a unique human strength, driven by our ability to deconstruct and reassemble objects using our eyes, mind and hand. However, current 3D design tools struggle to replicate this natural process, requiring considerable artistic expertise and manual labor. This paper introduces BANG, a novel generative approach that bridges 3D generation and reasoning, allowing for intuitive and flexible part-level decomposition of 3D objects. At the heart of BANG is "Generative Exploded Dynamics", which creates a smooth sequence of exploded states for an input geometry, progressively separating parts while preserving their geometric and semantic coherence. BANG utilizes a pre-trained large-scale latent diffusion model, fine-tuned for exploded dynamics with a lightweight exploded view adapter, allowing precise control over the decomposition process. It also incorporates a temporal attention module to ensure smooth transitions and consistency across time. BANG enhances control with spatial prompts, such as bounding boxes and surface regions, enabling users to specify which parts to decompose and how. This interaction can be extended with multimodal models like GPT-4, enabling 2D-to-3D manipulations for more intuitive and creative workflows. The capabilities of BANG extend to generating detailed part-level geometry, associating parts with functional descriptions, and facilitating component-aware 3D creation and manufacturing workflows. Additionally, BANG offers applications in 3D printing, where separable parts are generated for easy printing and reassembly. In essence, BANG enables seamless transformation from imaginative concepts to detailed 3D assets, offering a new perspective on creation that resonates with human intuition.

2D keypoints are commonly used as an additional cue to refine estimated 3D human meshes. Current methods optimize the pose and shape parameters with a reprojection loss on the provided 2D keypoints. Such an approach, while simple and intuitive, has limited effectiveness because the optimal solution is hard to find in ambiguous parameter space and may sacrifice depth. Additionally, divergent gradients from distal joints complicate and deviate the refinement of proximal joints in the kinematic chain. To address these, we introduce Kinematic-Tree Rotation (KITRO), a novel mesh refinement strategy that explicitly models depth and human kinematic-tree structure. KITRO treats refinement from a bone-wise perspective. Unlike previous methods which perform gradient-based optimizations, our method calculates bone directions in closed form. By accounting for the 2D pose, bone length, and parent joint's depth, the calculation results in two possible directions for each child joint. We then use a decision tree to trace binary choices for all bones along the human skeleton's kinematic-tree to select the most probable hypothesis. Our experiments across various datasets and baseline models demonstrate that KITRO significantly improves 3D joint estimation accuracy and achieves an ideal 2D fit simultaneously. Our code available at: https://github.com/MartaYang/KITRO.

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid incremental smoother PaRIS is a sequential Monte Carlo (SMC) technique allowing for efficient online approximation of expectations of additive functionals under the smoothing distribution in these models. Such expectations appear naturally in several learning contexts, such as likelihood estimation (MLE) and Markov score climbing (MSC). PARIS has linear computational complexity, limited memory requirements and comes with non-asymptotic bounds, convergence results and stability guarantees. Still, being based on self-normalised importance sampling, the PaRIS estimator is biased. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs PPG sampler, which can be viewed as a PaRIS algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. Our second contribution is to apply PPG in a learning framework, covering MLE and MSC as special examples. In this context, we establish, under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

Generative modeling of 3D LiDAR data is an emerging task with promising applications for autonomous mobile robots, such as scalable simulation, scene manipulation, and sparse-to-dense completion of LiDAR point clouds. While existing approaches have demonstrated the feasibility of image-based LiDAR data generation using deep generative models, they still struggle with fidelity and training stability. In this work, we present R2DM, a novel generative model for LiDAR data that can generate diverse and high-fidelity 3D scene point clouds based on the image representation of range and reflectance intensity. Our method is built upon denoising diffusion probabilistic models (DDPMs), which have shown impressive results among generative model frameworks in recent years. To effectively train DDPMs in the LiDAR domain, we first conduct an in-depth analysis of data representation, loss functions, and spatial inductive biases. Leveraging our R2DM model, we also introduce a flexible LiDAR completion pipeline based on the powerful capabilities of DDPMs. We demonstrate that our method surpasses existing methods in generating tasks on the KITTI-360 and KITTI-Raw datasets, as well as in the completion task on the KITTI-360 dataset. Our project page can be found at https://kazuto1011.github.io/r2dm.

Recently, many mesh-based graph neural network (GNN) models have been proposed for modeling complex high-dimensional physical systems. Remarkable achievements have been made in significantly reducing the solving time compared to traditional numerical solvers. These methods are typically designed to i) reduce the computational cost in solving physical dynamics and/or ii) propose techniques to enhance the solution accuracy in fluid and rigid body dynamics. However, it remains under-explored whether they are effective in addressing the challenges of flexible body dynamics, where instantaneous collisions occur within a very short timeframe. In this paper, we present Hierarchical Contact Mesh Transformer (HCMT), which uses hierarchical mesh structures and can learn long-range dependencies (occurred by collisions) among spatially distant positions of a body -- two close positions in a higher-level mesh correspond to two distant positions in a lower-level mesh. HCMT enables long-range interactions, and the hierarchical mesh structure quickly propagates collision effects to faraway positions. To this end, it consists of a contact mesh Transformer and a hierarchical mesh Transformer (CMT and HMT, respectively). Lastly, we propose a flexible body dynamics dataset, consisting of trajectories that reflect experimental settings frequently used in the display industry for product designs. We also compare the performance of several baselines using well-known benchmark datasets. Our results show that HCMT provides significant performance improvements over existing methods. Our code is available at https://github.com/yuyudeep/hcmt.

We propose a novel approach for 3D mesh reconstruction from multi-view images. Our method takes inspiration from large reconstruction models like LRM that use a transformer-based triplane generator and a Neural Radiance Field (NeRF) model trained on multi-view images. However, in our method, we introduce several important modifications that allow us to significantly enhance 3D reconstruction quality. First of all, we examine the original LRM architecture and find several shortcomings. Subsequently, we introduce respective modifications to the LRM architecture, which lead to improved multi-view image representation and more computationally efficient training. Second, in order to improve geometry reconstruction and enable supervision at full image resolution, we extract meshes from the NeRF field in a differentiable manner and fine-tune the NeRF model through mesh rendering. These modifications allow us to achieve state-of-the-art performance on both 2D and 3D evaluation metrics, such as a PSNR of 28.67 on Google Scanned Objects (GSO) dataset. Despite these superior results, our feed-forward model still struggles to reconstruct complex textures, such as text and portraits on assets. To address this, we introduce a lightweight per-instance texture refinement procedure. This procedure fine-tunes the triplane representation and the NeRF color estimation model on the mesh surface using the input multi-view images in just 4 seconds. This refinement improves the PSNR to 29.79 and achieves faithful reconstruction of complex textures, such as text. Additionally, our approach enables various downstream applications, including text- or image-to-3D generation.

Object pose estimation, which plays a vital role in robotics, augmented reality, and autonomous driving, has been of great interest in computer vision. Existing studies either require multi-stage pose regression or rely on 2D-3D feature matching. Though these approaches have shown promising results, they rely heavily on appearance information, requiring complex input (i.e., multi-view reference input, depth, or CAD models) and intricate pipeline (i.e., feature extraction-SfM-2D to 3D matching-PnP). We propose AxisPose, a model-free, matching-free, single-shot solution for robust 6D pose estimation, which fundamentally diverges from the existing paradigm. Unlike existing methods that rely on 2D-3D or 2D-2D matching using 3D techniques, such as SfM and PnP, AxisPose directly infers a robust 6D pose from a single view by leveraging a diffusion model to learn the latent axis distribution of objects without reference views. Specifically, AxisPose constructs an Axis Generation Module (AGM) to capture the latent geometric distribution of object axes through a diffusion model. The diffusion process is guided by injecting the gradient of geometric consistency loss into the noise estimation to maintain the geometric consistency of the generated tri-axis. With the generated tri-axis projection, AxisPose further adopts a Triaxial Back-projection Module (TBM) to recover the 6D pose from the object tri-axis. The proposed AxisPose achieves robust performance at the cross-instance level (i.e., one model for N instances) using only a single view as input without reference images, with great potential for generalization to unseen-object level.

This report presents a comprehensive framework for generating high-quality 3D shapes and textures from diverse input prompts, including single images, multi-view images, and text descriptions. The framework consists of 3D shape generation and texture generation. (1). The 3D shape generation pipeline employs a Variational Autoencoder (VAE) to encode implicit 3D geometries into a latent space and a diffusion network to generate latents conditioned on input prompts, with modifications to enhance model capacity. An alternative Artist-Created Mesh (AM) generation approach is also explored, yielding promising results for simpler geometries. (2). Texture generation involves a multi-stage process starting with frontal images generation followed by multi-view images generation, RGB-to-PBR texture conversion, and high-resolution multi-view texture refinement. A consistency scheduler is plugged into every stage, to enforce pixel-wise consistency among multi-view textures during inference, ensuring seamless integration. The pipeline demonstrates effective handling of diverse input formats, leveraging advanced neural architectures and novel methodologies to produce high-quality 3D content. This report details the system architecture, experimental results, and potential future directions to improve and expand the framework. The source code and pretrained weights are released at: https://github.com/Tencent/Tencent-XR-3DGen.

We present a novel differentiable point-based rendering framework for material and lighting decomposition from multi-view images, enabling editing, ray-tracing, and real-time relighting of the 3D point cloud. Specifically, a 3D scene is represented as a set of relightable 3D Gaussian points, where each point is additionally associated with a normal direction, BRDF parameters, and incident lights from different directions. To achieve robust lighting estimation, we further divide incident lights of each point into global and local components, as well as view-dependent visibilities. The 3D scene is optimized through the 3D Gaussian Splatting technique while BRDF and lighting are decomposed by physically-based differentiable rendering. Moreover, we introduce an innovative point-based ray-tracing approach based on the bounding volume hierarchy for efficient visibility baking, enabling real-time rendering and relighting of 3D Gaussian points with accurate shadow effects. Extensive experiments demonstrate improved BRDF estimation and novel view rendering results compared to state-of-the-art material estimation approaches. Our framework showcases the potential to revolutionize the mesh-based graphics pipeline with a relightable, traceable, and editable rendering pipeline solely based on point cloud. Project page:https://nju-3dv.github.io/projects/Relightable3DGaussian/.

In this paper, we propose a real-world benchmark for studying robotic learning in the context of functional manipulation: a robot needs to accomplish complex long-horizon behaviors by composing individual manipulation skills in functionally relevant ways. The core design principles of our Functional Manipulation Benchmark (FMB) emphasize a harmonious balance between complexity and accessibility. Tasks are deliberately scoped to be narrow, ensuring that models and datasets of manageable scale can be utilized effectively to track progress. Simultaneously, they are diverse enough to pose a significant generalization challenge. Furthermore, the benchmark is designed to be easily replicable, encompassing all essential hardware and software components. To achieve this goal, FMB consists of a variety of 3D-printed objects designed for easy and accurate replication by other researchers. The objects are procedurally generated, providing a principled framework to study generalization in a controlled fashion. We focus on fundamental manipulation skills, including grasping, repositioning, and a range of assembly behaviors. The FMB can be used to evaluate methods for acquiring individual skills, as well as methods for combining and ordering such skills to solve complex, multi-stage manipulation tasks. We also offer an imitation learning framework that includes a suite of policies trained to solve the proposed tasks. This enables researchers to utilize our tasks as a versatile toolkit for examining various parts of the pipeline. For example, researchers could propose a better design for a grasping controller and evaluate it in combination with our baseline reorientation and assembly policies as part of a pipeline for solving multi-stage tasks. Our dataset, object CAD files, code, and evaluation videos can be found on our project website: https://functional-manipulation-benchmark.github.io

High-performance sparse matrix-matrix (SpMM) multiplication is paramount for science and industry, as the ever-increasing sizes of data prohibit using dense data structures. Yet, existing hardware, such as Tensor Cores (TC), is ill-suited for SpMM, as it imposes strict constraints on data structures that cannot be met by unstructured sparsity found in many applications. To address this, we introduce (S)parse (Ma)trix Matrix (T)ensor Core-accelerated (SMaT): a novel SpMM library that utilizes TCs for unstructured sparse matrices. Our block-sparse library leverages the low-level CUDA MMA (matrix-matrix-accumulate) API, maximizing the performance offered by modern GPUs. Algorithmic optimizations such as sparse matrix permutation further improve performance by minimizing the number of non-zero blocks. The evaluation on NVIDIA A100 shows that SMaT outperforms SotA libraries (DASP, cuSPARSE, and Magicube) by up to 125x (on average 2.6x). SMaT can be used to accelerate many workloads in scientific computing, large-model training, inference, and others.

We present an algorithm for learning mixtures of Markov chains and Markov decision processes (MDPs) from short unlabeled trajectories. Specifically, our method handles mixtures of Markov chains with optional control input by going through a multi-step process, involving (1) a subspace estimation step, (2) spectral clustering of trajectories using "pairwise distance estimators," along with refinement using the EM algorithm, (3) a model estimation step, and (4) a classification step for predicting labels of new trajectories. We provide end-to-end performance guarantees, where we only explicitly require the length of trajectories to be linear in the number of states and the number of trajectories to be linear in a mixing time parameter. Experimental results support these guarantees, where we attain 96.6% average accuracy on a mixture of two MDPs in gridworld, outperforming the EM algorithm with random initialization (73.2% average accuracy).

Learning radiance fields (NeRF) with powerful 2D diffusion models has garnered popularity for text-to-3D generation. Nevertheless, the implicit 3D representations of NeRF lack explicit modeling of meshes and textures over surfaces, and such surface-undefined way may suffer from the issues, e.g., noisy surfaces with ambiguous texture details or cross-view inconsistency. To alleviate this, we present DreamMesh, a novel text-to-3D architecture that pivots on well-defined surfaces (triangle meshes) to generate high-fidelity explicit 3D model. Technically, DreamMesh capitalizes on a distinctive coarse-to-fine scheme. In the coarse stage, the mesh is first deformed by text-guided Jacobians and then DreamMesh textures the mesh with an interlaced use of 2D diffusion models in a tuning free manner from multiple viewpoints. In the fine stage, DreamMesh jointly manipulates the mesh and refines the texture map, leading to high-quality triangle meshes with high-fidelity textured materials. Extensive experiments demonstrate that DreamMesh significantly outperforms state-of-the-art text-to-3D methods in faithfully generating 3D content with richer textual details and enhanced geometry. Our project page is available at https://dreammesh.github.io.

We introduce StableMaterials, a novel approach for generating photorealistic physical-based rendering (PBR) materials that integrate semi-supervised learning with Latent Diffusion Models (LDMs). Our method employs adversarial training to distill knowledge from existing large-scale image generation models, minimizing the reliance on annotated data and enhancing the diversity in generation. This distillation approach aligns the distribution of the generated materials with that of image textures from an SDXL model, enabling the generation of novel materials that are not present in the initial training dataset. Furthermore, we employ a diffusion-based refiner model to improve the visual quality of the samples and achieve high-resolution generation. Finally, we distill a latent consistency model for fast generation in just four steps and propose a new tileability technique that removes visual artifacts typically associated with fewer diffusion steps. We detail the architecture and training process of StableMaterials, the integration of semi-supervised training within existing LDM frameworks and show the advantages of our approach. Comparative evaluations with state-of-the-art methods show the effectiveness of StableMaterials, highlighting its potential applications in computer graphics and beyond. StableMaterials is publicly available at https://gvecchio.com/stablematerials.

Modeling 3D avatars benefits various application scenarios such as AR/VR, gaming, and filming. Character faces contribute significant diversity and vividity as a vital component of avatars. However, building 3D character face models usually requires a heavy workload with commercial tools, even for experienced artists. Various existing sketch-based tools fail to support amateurs in modeling diverse facial shapes and rich geometric details. In this paper, we present SketchMetaFace - a sketching system targeting amateur users to model high-fidelity 3D faces in minutes. We carefully design both the user interface and the underlying algorithm. First, curvature-aware strokes are adopted to better support the controllability of carving facial details. Second, considering the key problem of mapping a 2D sketch map to a 3D model, we develop a novel learning-based method termed "Implicit and Depth Guided Mesh Modeling" (IDGMM). It fuses the advantages of mesh, implicit, and depth representations to achieve high-quality results with high efficiency. In addition, to further support usability, we present a coarse-to-fine 2D sketching interface design and a data-driven stroke suggestion tool. User studies demonstrate the superiority of our system over existing modeling tools in terms of the ease to use and visual quality of results. Experimental analyses also show that IDGMM reaches a better trade-off between accuracy and efficiency. SketchMetaFace are available at https://zhongjinluo.github.io/SketchMetaFace/.

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

Performing robotic grasping from a cluttered bin based on human instructions is a challenging task, as it requires understanding both the nuances of free-form language and the spatial relationships between objects. Vision-Language Models (VLMs) trained on web-scale data, such as GPT-4o, have demonstrated remarkable reasoning capabilities across both text and images. But can they truly be used for this task in a zero-shot setting? And what are their limitations? In this paper, we explore these research questions via the free-form language-based robotic grasping task, and propose a novel method, FreeGrasp, leveraging the pre-trained VLMs' world knowledge to reason about human instructions and object spatial arrangements. Our method detects all objects as keypoints and uses these keypoints to annotate marks on images, aiming to facilitate GPT-4o's zero-shot spatial reasoning. This allows our method to determine whether a requested object is directly graspable or if other objects must be grasped and removed first. Since no existing dataset is specifically designed for this task, we introduce a synthetic dataset FreeGraspData by extending the MetaGraspNetV2 dataset with human-annotated instructions and ground-truth grasping sequences. We conduct extensive analyses with both FreeGraspData and real-world validation with a gripper-equipped robotic arm, demonstrating state-of-the-art performance in grasp reasoning and execution. Project website: https://tev-fbk.github.io/FreeGrasp/.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose DPM-Solver-v3, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call empirical model statistics. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5sim10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%sim30\% compared to previous state-of-the-art training-free methods. Code is available at https://github.com/thu-ml/DPM-Solver-v3.

Physics-informed neural networks (PINNs) are emerging as popular mesh-free solvers for partial differential equations (PDEs). Recent extensions decompose the domain, applying different PINNs to solve the equation in each subdomain and aligning the solution at the interface of the subdomains. Hence, they can further alleviate the problem complexity, reduce the computational cost, and allow parallelization. However, the performance of the multi-domain PINNs is sensitive to the choice of the interface conditions for solution alignment. While quite a few conditions have been proposed, there is no suggestion about how to select the conditions according to specific problems. To address this gap, we propose META Learning of Interface Conditions (METALIC), a simple, efficient yet powerful approach to dynamically determine the optimal interface conditions for solving a family of parametric PDEs. Specifically, we develop two contextual multi-arm bandit models. The first one applies to the entire training procedure, and online updates a Gaussian process (GP) reward surrogate that given the PDE parameters and interface conditions predicts the solution error. The second one partitions the training into two stages, one is the stochastic phase and the other deterministic phase; we update a GP surrogate for each phase to enable different condition selections at the two stages so as to further bolster the flexibility and performance. We have shown the advantage of METALIC on four bench-mark PDE families.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

Nonlinear model order reduction has opened the door to parameter optimization and uncertainty quantification in complex physics problems governed by nonlinear equations. In particular, the computational cost of solving these equations can be reduced by means of local reduced-order bases. This article examines the benefits of a physics-informed cluster analysis for the construction of cluster-specific reduced-order bases. We illustrate that the choice of the dissimilarity measure for clustering is fundamental and highly affects the performances of the local reduced-order bases. It is shown that clustering with an angle-based dissimilarity on simulation data efficiently decreases the intra-cluster Kolmogorov N-width. Additionally, an a priori efficiency criterion is introduced to assess the relevance of a ROM-net, a methodology for the reduction of nonlinear physics problems introduced in our previous work in [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced Modeling and Simulation in Engineering Sciences 7 (16), 2020]. This criterion also provides engineers with a very practical method for ROM-nets' hyperparameters calibration under constrained computational costs for the training phase. On five different physics problems, our physics-informed clustering strategy significantly outperforms classic strategies for the construction of local reduced-order bases in terms of projection errors.

Ultrasound Localization Microscopy (ULM) enables imaging of vascular structures in the micrometer range by accumulating contrast agent particle locations over time. Precise and efficient target localization accuracy remains an active research topic in the ULM field to further push the boundaries of this promising medical imaging technology. Existing work incorporates Delay-And-Sum (DAS) beamforming into particle localization pipelines, which ultimately determines the ULM image resolution capability. In this paper we propose to feed unprocessed Radio-Frequency (RF) data into a super-resolution network while bypassing DAS beamforming and its limitations. To facilitate this, we demonstrate label projection and inverse point transformation between B-mode and RF coordinate space as required by our approach. We assess our method against state-of-the-art techniques based on a public dataset featuring in silico and in vivo data. Results from our RF-trained network suggest that excluding DAS beamforming offers a great potential to optimize on the ULM resolution performance.

We introduce TreeMeshGPT, an autoregressive Transformer designed to generate high-quality artistic meshes aligned with input point clouds. Instead of the conventional next-token prediction in autoregressive Transformer, we propose a novel Autoregressive Tree Sequencing where the next input token is retrieved from a dynamically growing tree structure that is built upon the triangle adjacency of faces within the mesh. Our sequencing enables the mesh to extend locally from the last generated triangular face at each step, and therefore reduces training difficulty and improves mesh quality. Our approach represents each triangular face with two tokens, achieving a compression rate of approximately 22% compared to the naive face tokenization. This efficient tokenization enables our model to generate highly detailed artistic meshes with strong point cloud conditioning, surpassing previous methods in both capacity and fidelity. Furthermore, our method generates mesh with strong normal orientation constraints, minimizing flipped normals commonly encountered in previous methods. Our experiments show that TreeMeshGPT enhances the mesh generation quality with refined details and normal orientation consistency.

The enduring challenge in the field of artificial intelligence has been the control of systems to achieve desired behaviours. While for systems governed by straightforward dynamics equations, methods like Linear Quadratic Regulation (LQR) have historically proven highly effective, most real-world tasks, which require a general problem-solver, demand world models with dynamics that cannot be easily described by simple equations. Consequently, these models must be learned from data using neural networks. Most model predictive control (MPC) algorithms designed for visual world models have traditionally explored gradient-free population-based optimisation methods, such as Cross Entropy and Model Predictive Path Integral (MPPI) for planning. However, we present an exploration of a gradient-based alternative that fully leverages the differentiability of the world model. In our study, we conduct a comparative analysis between our method and other MPC-based alternatives, as well as policy-based algorithms. In a sample-efficient setting, our method achieves on par or superior performance compared to the alternative approaches in most tasks. Additionally, we introduce a hybrid model that combines policy networks and gradient-based MPC, which outperforms pure policy based methods thereby holding promise for Gradient-based planning with world models in complex real-world tasks.

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a varphi-divergence to an empirical distribution. However, the use of varphi-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

In recent years, imitation learning has made progress in the field of robotic manipulation. However, it still faces challenges when dealing with complex long-horizon deformable object tasks, such as high-dimensional state spaces, complex dynamics, and multimodal action distributions. Traditional imitation learning methods often require a large amount of data and encounter distributional shifts and accumulative errors in these tasks. To address these issues, we propose a data-efficient general learning framework (DeformPAM) based on preference learning and reward-guided action selection. DeformPAM decomposes long-horizon tasks into multiple action primitives, utilizes 3D point cloud inputs and diffusion models to model action distributions, and trains an implicit reward model using human preference data. During the inference phase, the reward model scores multiple candidate actions, selecting the optimal action for execution, thereby reducing the occurrence of anomalous actions and improving task completion quality. Experiments conducted on three challenging real-world long-horizon deformable object manipulation tasks demonstrate the effectiveness of this method. Results show that DeformPAM improves both task completion quality and efficiency compared to baseline methods even with limited data. Code and data will be available at https://deform-pam.robotflow.ai.