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Invariant Graph Transformer

Rationale discovery is defined as finding a subset of the input data that maximally supports the prediction of downstream tasks. In graph machine learning context, graph rationale is defined to locate the critical subgraph in the given graph topology, which fundamentally determines the prediction results. In contrast to the rationale subgraph, the remaining subgraph is named the environment subgraph. Graph rationalization can enhance the model performance as the mapping between the graph rationale and prediction label is viewed as invariant, by assumption. To ensure the discriminative power of the extracted rationale subgraphs, a key technique named "intervention" is applied. The core idea of intervention is that given any changing environment subgraphs, the semantics from the rationale subgraph is invariant, which guarantees the correct prediction result. However, most, if not all, of the existing rationalization works on graph data develop their intervention strategies on the graph level, which is coarse-grained. In this paper, we propose well-tailored intervention strategies on graph data. Our idea is driven by the development of Transformer models, whose self-attention module provides rich interactions between input nodes. Based on the self-attention module, our proposed invariant graph Transformer (IGT) can achieve fine-grained, more specifically, node-level and virtual node-level intervention. Our comprehensive experiments involve 7 real-world datasets, and the proposed IGT shows significant performance advantages compared to 13 baseline methods.

Magnitude Invariant Parametrizations Improve Hypernetwork Learning

Hypernetworks, neural networks that predict the parameters of another neural network, are powerful models that have been successfully used in diverse applications from image generation to multi-task learning. Unfortunately, existing hypernetworks are often challenging to train. Training typically converges far more slowly than for non-hypernetwork models, and the rate of convergence can be very sensitive to hyperparameter choices. In this work, we identify a fundamental and previously unidentified problem that contributes to the challenge of training hypernetworks: a magnitude proportionality between the inputs and outputs of the hypernetwork. We demonstrate both analytically and empirically that this can lead to unstable optimization, thereby slowing down convergence, and sometimes even preventing any learning. We present a simple solution to this problem using a revised hypernetwork formulation that we call Magnitude Invariant Parametrizations (MIP). We demonstrate the proposed solution on several hypernetwork tasks, where it consistently stabilizes training and achieves faster convergence. Furthermore, we perform a comprehensive ablation study including choices of activation function, normalization strategies, input dimensionality, and hypernetwork architecture; and find that MIP improves training in all scenarios. We provide easy-to-use code that can turn existing networks into MIP-based hypernetworks.

InvDiff: Invariant Guidance for Bias Mitigation in Diffusion Models

As one of the most successful generative models, diffusion models have demonstrated remarkable efficacy in synthesizing high-quality images. These models learn the underlying high-dimensional data distribution in an unsupervised manner. Despite their success, diffusion models are highly data-driven and prone to inheriting the imbalances and biases present in real-world data. Some studies have attempted to address these issues by designing text prompts for known biases or using bias labels to construct unbiased data. While these methods have shown improved results, real-world scenarios often contain various unknown biases, and obtaining bias labels is particularly challenging. In this paper, we emphasize the necessity of mitigating bias in pre-trained diffusion models without relying on auxiliary bias annotations. To tackle this problem, we propose a framework, InvDiff, which aims to learn invariant semantic information for diffusion guidance. Specifically, we propose identifying underlying biases in the training data and designing a novel debiasing training objective. Then, we employ a lightweight trainable module that automatically preserves invariant semantic information and uses it to guide the diffusion model's sampling process toward unbiased outcomes simultaneously. Notably, we only need to learn a small number of parameters in the lightweight learnable module without altering the pre-trained diffusion model. Furthermore, we provide a theoretical guarantee that the implementation of InvDiff is equivalent to reducing the error upper bound of generalization. Extensive experimental results on three publicly available benchmarks demonstrate that InvDiff effectively reduces biases while maintaining the quality of image generation. Our code is available at https://github.com/Hundredl/InvDiff.

Leveraging Invariant Principle for Heterophilic Graph Structure Distribution Shifts

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns, exhibiting local node-level homophilic and heterophilic structures. However, existing works are only devoted to designing better HGNN backbones or architectures for node classification tasks on heterophilic and homophilic graph benchmarks simultaneously, and their analyses of HGNN performance with respect to nodes are only based on the determined data distribution without exploring the effect caused by this structural difference between training and testing nodes. How to learn invariant node representations on heterophilic graphs to handle this structure difference or distribution shifts remains unexplored. In this paper, we first discuss the limitations of previous graph-based invariant learning methods from the perspective of data augmentation. Then, we propose HEI, a framework capable of generating invariant node representations through incorporating heterophily information to infer latent environments without augmentation, which are then used for invariant prediction, under heterophilic graph structure distribution shifts. We theoretically show that our proposed method can achieve guaranteed performance under heterophilic graph structure distribution shifts. Extensive experiments on various benchmarks and backbones can also demonstrate the effectiveness of our method compared with existing state-of-the-art baselines.

Rotation-Invariant Transformer for Point Cloud Matching

The intrinsic rotation invariance lies at the core of matching point clouds with handcrafted descriptors. However, it is widely despised by recent deep matchers that obtain the rotation invariance extrinsically via data augmentation. As the finite number of augmented rotations can never span the continuous SO(3) space, these methods usually show instability when facing rotations that are rarely seen. To this end, we introduce RoITr, a Rotation-Invariant Transformer to cope with the pose variations in the point cloud matching task. We contribute both on the local and global levels. Starting from the local level, we introduce an attention mechanism embedded with Point Pair Feature (PPF)-based coordinates to describe the pose-invariant geometry, upon which a novel attention-based encoder-decoder architecture is constructed. We further propose a global transformer with rotation-invariant cross-frame spatial awareness learned by the self-attention mechanism, which significantly improves the feature distinctiveness and makes the model robust with respect to the low overlap. Experiments are conducted on both the rigid and non-rigid public benchmarks, where RoITr outperforms all the state-of-the-art models by a considerable margin in the low-overlapping scenarios. Especially when the rotations are enlarged on the challenging 3DLoMatch benchmark, RoITr surpasses the existing methods by at least 13 and 5 percentage points in terms of Inlier Ratio and Registration Recall, respectively.

Self-supervised learning of Split Invariant Equivariant representations

Recent progress has been made towards learning invariant or equivariant representations with self-supervised learning. While invariant methods are evaluated on large scale datasets, equivariant ones are evaluated in smaller, more controlled, settings. We aim at bridging the gap between the two in order to learn more diverse representations that are suitable for a wide range of tasks. We start by introducing a dataset called 3DIEBench, consisting of renderings from 3D models over 55 classes and more than 2.5 million images where we have full control on the transformations applied to the objects. We further introduce a predictor architecture based on hypernetworks to learn equivariant representations with no possible collapse to invariance. We introduce SIE (Split Invariant-Equivariant) which combines the hypernetwork-based predictor with representations split in two parts, one invariant, the other equivariant, to learn richer representations. We demonstrate significant performance gains over existing methods on equivariance related tasks from both a qualitative and quantitative point of view. We further analyze our introduced predictor and show how it steers the learned latent space. We hope that both our introduced dataset and approach will enable learning richer representations without supervision in more complex scenarios. Code and data are available at https://github.com/facebookresearch/SIE.

Augmentation Invariant Discrete Representation for Generative Spoken Language Modeling

Generative Spoken Language Modeling research focuses on optimizing speech Language Models (LMs) using raw audio recordings without accessing any textual supervision. Such speech LMs usually operate over discrete units obtained from quantizing internal representations of self-supervised models. Although such units show impressive modeling results, their robustness capabilities have not been extensively investigated. This work focuses on improving the robustness of discrete input representations for generative spoken language modeling. First, we formally define how to measure the robustness of such representations to various signal variations that do not alter the spoken information (e.g., time-stretch). Next, we empirically demonstrate how current state-of-the-art representation models lack robustness to such variations. To overcome this, we propose an effective and efficient method to learn robust discrete speech representation for generative spoken language modeling. The proposed approach is based on applying a set of signal transformations to the speech signal and optimizing the model using an iterative pseudo-labeling scheme. Our method significantly improves over the evaluated baselines when considering encoding and modeling metrics. We additionally evaluate our method on the speech-to-speech translation task, considering Spanish-English and French-English translations, and show the proposed approach outperforms the evaluated baselines.

Learning Invariant World State Representations with Predictive Coding

Self-supervised learning methods overcome the key bottleneck for building more capable AI: limited availability of labeled data. However, one of the drawbacks of self-supervised architectures is that the representations that they learn are implicit and it is hard to extract meaningful information about the encoded world states, such as 3D structure of the visual scene encoded in a depth map. Moreover, in the visual domain such representations only rarely undergo evaluations that may be critical for downstream tasks, such as vision for autonomous cars. Herein, we propose a framework for evaluating visual representations for illumination invariance in the context of depth perception. We develop a new predictive coding-based architecture and a hybrid fully-supervised/self-supervised learning method. We propose a novel architecture that extends the predictive coding approach: PRedictive Lateral bottom-Up and top-Down Encoder-decoder Network (PreludeNet), which explicitly learns to infer and predict depth from video frames. In PreludeNet, the encoder's stack of predictive coding layers is trained in a self-supervised manner, while the predictive decoder is trained in a supervised manner to infer or predict the depth. We evaluate the robustness of our model on a new synthetic dataset, in which lighting conditions (such as overall illumination, and effect of shadows) can be be parametrically adjusted while keeping all other aspects of the world constant. PreludeNet achieves both competitive depth inference performance and next frame prediction accuracy. We also show how this new network architecture, coupled with the hybrid fully-supervised/self-supervised learning method, achieves balance between the said performance and invariance to changes in lighting. The proposed framework for evaluating visual representations can be extended to diverse task domains and invariance tests.

Rotation-invariant convolutional neural networks for galaxy morphology prediction

Measuring the morphological parameters of galaxies is a key requirement for studying their formation and evolution. Surveys such as the Sloan Digital Sky Survey (SDSS) have resulted in the availability of very large collections of images, which have permitted population-wide analyses of galaxy morphology. Morphological analysis has traditionally been carried out mostly via visual inspection by trained experts, which is time-consuming and does not scale to large (gtrsim10^4) numbers of images. Although attempts have been made to build automated classification systems, these have not been able to achieve the desired level of accuracy. The Galaxy Zoo project successfully applied a crowdsourcing strategy, inviting online users to classify images by answering a series of questions. Unfortunately, even this approach does not scale well enough to keep up with the increasing availability of galaxy images. We present a deep neural network model for galaxy morphology classification which exploits translational and rotational symmetry. It was developed in the context of the Galaxy Challenge, an international competition to build the best model for morphology classification based on annotated images from the Galaxy Zoo project. For images with high agreement among the Galaxy Zoo participants, our model is able to reproduce their consensus with near-perfect accuracy (> 99%) for most questions. Confident model predictions are highly accurate, which makes the model suitable for filtering large collections of images and forwarding challenging images to experts for manual annotation. This approach greatly reduces the experts' workload without affecting accuracy. The application of these algorithms to larger sets of training data will be critical for analysing results from future surveys such as the LSST.

MINIMA: Modality Invariant Image Matching

Image matching for both cross-view and cross-modality plays a critical role in multimodal perception. In practice, the modality gap caused by different imaging systems/styles poses great challenges to the matching task. Existing works try to extract invariant features for specific modalities and train on limited datasets, showing poor generalization. In this paper, we present MINIMA, a unified image matching framework for multiple cross-modal cases. Without pursuing fancy modules, our MINIMA aims to enhance universal performance from the perspective of data scaling up. For such purpose, we propose a simple yet effective data engine that can freely produce a large dataset containing multiple modalities, rich scenarios, and accurate matching labels. Specifically, we scale up the modalities from cheap but rich RGB-only matching data, by means of generative models. Under this setting, the matching labels and rich diversity of the RGB dataset are well inherited by the generated multimodal data. Benefiting from this, we construct MD-syn, a new comprehensive dataset that fills the data gap for general multimodal image matching. With MD-syn, we can directly train any advanced matching pipeline on randomly selected modality pairs to obtain cross-modal ability. Extensive experiments on in-domain and zero-shot matching tasks, including 19 cross-modal cases, demonstrate that our MINIMA can significantly outperform the baselines and even surpass modality-specific methods. The dataset and code are available at https://github.com/LSXI7/MINIMA .

RISurConv: Rotation Invariant Surface Attention-Augmented Convolutions for 3D Point Cloud Classification and Segmentation

Despite the progress on 3D point cloud deep learning, most prior works focus on learning features that are invariant to translation and point permutation, and very limited efforts have been devoted for rotation invariant property. Several recent studies achieve rotation invariance at the cost of lower accuracies. In this work, we close this gap by proposing a novel yet effective rotation invariant architecture for 3D point cloud classification and segmentation. Instead of traditional pointwise operations, we construct local triangle surfaces to capture more detailed surface structure, based on which we can extract highly expressive rotation invariant surface properties which are then integrated into an attention-augmented convolution operator named RISurConv to generate refined attention features via self-attention layers. Based on RISurConv we build an effective neural network for 3D point cloud analysis that is invariant to arbitrary rotations while maintaining high accuracy. We verify the performance on various benchmarks with supreme results obtained surpassing the previous state-of-the-art by a large margin. We achieve an overall accuracy of 96.0% (+4.7%) on ModelNet40, 93.1% (+12.8%) on ScanObjectNN, and class accuracies of 91.5% (+3.6%), 82.7% (+5.1%), and 78.5% (+9.2%) on the three categories of the FG3D dataset for the fine-grained classification task. Additionally, we achieve 81.5% (+1.0%) mIoU on ShapeNet for the segmentation task. Code is available here: https://github.com/cszyzhang/RISurConv

Pard: Permutation-Invariant Autoregressive Diffusion for Graph Generation

Graph generation has been dominated by autoregressive models due to their simplicity and effectiveness, despite their sensitivity to ordering. Yet diffusion models have garnered increasing attention, as they offer comparable performance while being permutation-invariant. Current graph diffusion models generate graphs in a one-shot fashion, but they require extra features and thousands of denoising steps to achieve optimal performance. We introduce PARD, a Permutation-invariant Auto Regressive Diffusion model that integrates diffusion models with autoregressive methods. PARD harnesses the effectiveness and efficiency of the autoregressive model while maintaining permutation invariance without ordering sensitivity. Specifically, we show that contrary to sets, elements in a graph are not entirely unordered and there is a unique partial order for nodes and edges. With this partial order, PARD generates a graph in a block-by-block, autoregressive fashion, where each block's probability is conditionally modeled by a shared diffusion model with an equivariant network. To ensure efficiency while being expressive, we further propose a higher-order graph transformer, which integrates transformer with PPGN. Like GPT, we extend the higher-order graph transformer to support parallel training of all blocks. Without any extra features, PARD achieves state-of-the-art performance on molecular and non-molecular datasets, and scales to large datasets like MOSES containing 1.9M molecules.

Towards Viewpoint-Invariant Visual Recognition via Adversarial Training

Visual recognition models are not invariant to viewpoint changes in the 3D world, as different viewing directions can dramatically affect the predictions given the same object. Although many efforts have been devoted to making neural networks invariant to 2D image translations and rotations, viewpoint invariance is rarely investigated. As most models process images in the perspective view, it is challenging to impose invariance to 3D viewpoint changes based only on 2D inputs. Motivated by the success of adversarial training in promoting model robustness, we propose Viewpoint-Invariant Adversarial Training (VIAT) to improve viewpoint robustness of common image classifiers. By regarding viewpoint transformation as an attack, VIAT is formulated as a minimax optimization problem, where the inner maximization characterizes diverse adversarial viewpoints by learning a Gaussian mixture distribution based on a new attack GMVFool, while the outer minimization trains a viewpoint-invariant classifier by minimizing the expected loss over the worst-case adversarial viewpoint distributions. To further improve the generalization performance, a distribution sharing strategy is introduced leveraging the transferability of adversarial viewpoints across objects. Experiments validate the effectiveness of VIAT in improving the viewpoint robustness of various image classifiers based on the diversity of adversarial viewpoints generated by GMVFool.

Towards domain-invariant Self-Supervised Learning with Batch Styles Standardization

In Self-Supervised Learning (SSL), models are typically pretrained, fine-tuned, and evaluated on the same domains. However, they tend to perform poorly when evaluated on unseen domains, a challenge that Unsupervised Domain Generalization (UDG) seeks to address. Current UDG methods rely on domain labels, which are often challenging to collect, and domain-specific architectures that lack scalability when confronted with numerous domains, making the current methodology impractical and rigid. Inspired by contrastive-based UDG methods that mitigate spurious correlations by restricting comparisons to examples from the same domain, we hypothesize that eliminating style variability within a batch could provide a more convenient and flexible way to reduce spurious correlations without requiring domain labels. To verify this hypothesis, we introduce Batch Styles Standardization (BSS), a relatively simple yet powerful Fourier-based method to standardize the style of images in a batch specifically designed for integration with SSL methods to tackle UDG. Combining BSS with existing SSL methods offers serious advantages over prior UDG methods: (1) It eliminates the need for domain labels or domain-specific network components to enhance domain-invariance in SSL representations, and (2) offers flexibility as BSS can be seamlessly integrated with diverse contrastive-based but also non-contrastive-based SSL methods. Experiments on several UDG datasets demonstrate that it significantly improves downstream task performances on unseen domains, often outperforming or rivaling with UDG methods. Finally, this work clarifies the underlying mechanisms contributing to BSS's effectiveness in improving domain-invariance in SSL representations and performances on unseen domain.

Self-similarity Driven Scale-invariant Learning for Weakly Supervised Person Search

Weakly supervised person search aims to jointly detect and match persons with only bounding box annotations. Existing approaches typically focus on improving the features by exploring relations of persons. However, scale variation problem is a more severe obstacle and under-studied that a person often owns images with different scales (resolutions). On the one hand, small-scale images contain less information of a person, thus affecting the accuracy of the generated pseudo labels. On the other hand, the similarity of cross-scale images is often smaller than that of images with the same scale for a person, which will increase the difficulty of matching. In this paper, we address this problem by proposing a novel one-step framework, named Self-similarity driven Scale-invariant Learning (SSL). Scale invariance can be explored based on the self-similarity prior that it shows the same statistical properties of an image at different scales. To this end, we introduce a Multi-scale Exemplar Branch to guide the network in concentrating on the foreground and learning scale-invariant features by hard exemplars mining. To enhance the discriminative power of the features in an unsupervised manner, we introduce a dynamic multi-label prediction which progressively seeks true labels for training. It is adaptable to different types of unlabeled data and serves as a compensation for clustering based strategy. Experiments on PRW and CUHK-SYSU databases demonstrate the effectiveness of our method.

PAC Generalization via Invariant Representations

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find invariant representations of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of epsilon-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds probabilistically over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.

Revisiting Transformation Invariant Geometric Deep Learning: Are Initial Representations All You Need?

Geometric deep learning, i.e., designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, have achieved great successes in the last decade. One critical inductive bias is that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. The existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. To solve this problem, we revisit why the existing neural networks cannot maintain transformation invariance when handling geometric data. Our findings show that transformation-invariant and distance-preserving initial representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general framework for geometric data. Specifically, we realize transformation-invariant and distance-preserving initial point representations by modifying multi-dimensional scaling before feeding the representations into neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our proposed method. Based on the experimental results, we advocate that TinvNN should be considered a new starting point and an essential baseline for further studies of transformation-invariant geometric deep learning.

Frame Averaging for Invariant and Equivariant Network Design

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

Leveraging the Invariant Side of Generative Zero-Shot Learning

Conventional zero-shot learning (ZSL) methods generally learn an embedding, e.g., visual-semantic mapping, to handle the unseen visual samples via an indirect manner. In this paper, we take the advantage of generative adversarial networks (GANs) and propose a novel method, named leveraging invariant side GAN (LisGAN), which can directly generate the unseen features from random noises which are conditioned by the semantic descriptions. Specifically, we train a conditional Wasserstein GANs in which the generator synthesizes fake unseen features from noises and the discriminator distinguishes the fake from real via a minimax game. Considering that one semantic description can correspond to various synthesized visual samples, and the semantic description, figuratively, is the soul of the generated features, we introduce soul samples as the invariant side of generative zero-shot learning in this paper. A soul sample is the meta-representation of one class. It visualizes the most semantically-meaningful aspects of each sample in the same category. We regularize that each generated sample (the varying side of generative ZSL) should be close to at least one soul sample (the invariant side) which has the same class label with it. At the zero-shot recognition stage, we propose to use two classifiers, which are deployed in a cascade way, to achieve a coarse-to-fine result. Experiments on five popular benchmarks verify that our proposed approach can outperform state-of-the-art methods with significant improvements.

EqMotion: Equivariant Multi-agent Motion Prediction with Invariant Interaction Reasoning

Learning to predict agent motions with relationship reasoning is important for many applications. In motion prediction tasks, maintaining motion equivariance under Euclidean geometric transformations and invariance of agent interaction is a critical and fundamental principle. However, such equivariance and invariance properties are overlooked by most existing methods. To fill this gap, we propose EqMotion, an efficient equivariant motion prediction model with invariant interaction reasoning. To achieve motion equivariance, we propose an equivariant geometric feature learning module to learn a Euclidean transformable feature through dedicated designs of equivariant operations. To reason agent's interactions, we propose an invariant interaction reasoning module to achieve a more stable interaction modeling. To further promote more comprehensive motion features, we propose an invariant pattern feature learning module to learn an invariant pattern feature, which cooperates with the equivariant geometric feature to enhance network expressiveness. We conduct experiments for the proposed model on four distinct scenarios: particle dynamics, molecule dynamics, human skeleton motion prediction and pedestrian trajectory prediction. Experimental results show that our method is not only generally applicable, but also achieves state-of-the-art prediction performances on all the four tasks, improving by 24.0/30.1/8.6/9.2%. Code is available at https://github.com/MediaBrain-SJTU/EqMotion.

Causal de Finetti: On the Identification of Invariant Causal Structure in Exchangeable Data

Learning causal structure from observational data often assumes that we observe independent and identically distributed (i.\,i.\,d) data. The traditional approach aims to find a graphical representation that encodes the same set of conditional independence relationships as those present in the observed distribution. It is known that under i.\,i.\,d assumption, even with infinite data, there is a limit to how fine-grained a causal structure we can identify. To overcome this limitation, recent work has explored using data originating from different, related environments to learn richer causal structure. These approaches implicitly rely on the independent causal mechanisms (ICM) principle, which postulates that the mechanism giving rise to an effect given its causes and the mechanism which generates the causes do not inform or influence each other. Thus, components of the causal model can independently change from environment to environment. Despite its wide application in machine learning and causal inference, there is a lack of statistical formalization of the ICM principle and how it enables identification of richer causal structures from grouped data. Here we present new causal de Finetti theorems which offer a first statistical formalization of ICM principle and show how causal structure identification is possible from exchangeable data. Our work provides theoretical justification for a broad range of techniques leveraging multi-environment data to learn causal structure.

Don't Take It Literally: An Edit-Invariant Sequence Loss for Text Generation

Neural text generation models are typically trained by maximizing log-likelihood with the sequence cross entropy (CE) loss, which encourages an exact token-by-token match between a target sequence with a generated sequence. Such training objective is sub-optimal when the target sequence is not perfect, e.g., when the target sequence is corrupted with noises, or when only weak sequence supervision is available. To address the challenge, we propose a novel Edit-Invariant Sequence Loss (EISL), which computes the matching loss of a target n-gram with all n-grams in the generated sequence. EISL is designed to be robust to various noises and edits in the target sequences. Moreover, the EISL computation is essentially an approximate convolution operation with target n-grams as kernels, which is easy to implement and efficient to compute with existing libraries. To demonstrate the effectiveness of EISL, we conduct experiments on a wide range of tasks, including machine translation with noisy target sequences, unsupervised text style transfer with only weak training signals, and non-autoregressive generation with non-predefined generation order. Experimental results show our method significantly outperforms the common CE loss and other strong baselines on all the tasks. EISL has a simple API that can be used as a drop-in replacement of the CE loss: https://github.com/guangyliu/EISL.

AdamP: Slowing Down the Slowdown for Momentum Optimizers on Scale-invariant Weights

Normalization techniques are a boon for modern deep learning. They let weights converge more quickly with often better generalization performances. It has been argued that the normalization-induced scale invariance among the weights provides an advantageous ground for gradient descent (GD) optimizers: the effective step sizes are automatically reduced over time, stabilizing the overall training procedure. It is often overlooked, however, that the additional introduction of momentum in GD optimizers results in a far more rapid reduction in effective step sizes for scale-invariant weights, a phenomenon that has not yet been studied and may have caused unwanted side effects in the current practice. This is a crucial issue because arguably the vast majority of modern deep neural networks consist of (1) momentum-based GD (e.g. SGD or Adam) and (2) scale-invariant parameters. In this paper, we verify that the widely-adopted combination of the two ingredients lead to the premature decay of effective step sizes and sub-optimal model performances. We propose a simple and effective remedy, SGDP and AdamP: get rid of the radial component, or the norm-increasing direction, at each optimizer step. Because of the scale invariance, this modification only alters the effective step sizes without changing the effective update directions, thus enjoying the original convergence properties of GD optimizers. Given the ubiquity of momentum GD and scale invariance in machine learning, we have evaluated our methods against the baselines on 13 benchmarks. They range from vision tasks like classification (e.g. ImageNet), retrieval (e.g. CUB and SOP), and detection (e.g. COCO) to language modelling (e.g. WikiText) and audio classification (e.g. DCASE) tasks. We verify that our solution brings about uniform gains in those benchmarks. Source code is available at https://github.com/clovaai/AdamP.

The Z-loss: a shift and scale invariant classification loss belonging to the Spherical Family

Despite being the standard loss function to train multi-class neural networks, the log-softmax has two potential limitations. First, it involves computations that scale linearly with the number of output classes, which can restrict the size of problems we are able to tackle with current hardware. Second, it remains unclear how close it matches the task loss such as the top-k error rate or other non-differentiable evaluation metrics which we aim to optimize ultimately. In this paper, we introduce an alternative classification loss function, the Z-loss, which is designed to address these two issues. Unlike the log-softmax, it has the desirable property of belonging to the spherical loss family (Vincent et al., 2015), a class of loss functions for which training can be performed very efficiently with a complexity independent of the number of output classes. We show experimentally that it significantly outperforms the other spherical loss functions previously investigated. Furthermore, we show on a word language modeling task that it also outperforms the log-softmax with respect to certain ranking scores, such as top-k scores, suggesting that the Z-loss has the flexibility to better match the task loss. These qualities thus makes the Z-loss an appealing candidate to train very efficiently large output networks such as word-language models or other extreme classification problems. On the One Billion Word (Chelba et al., 2014) dataset, we are able to train a model with the Z-loss 40 times faster than the log-softmax and more than 4 times faster than the hierarchical softmax.

Effective control of two-dimensional Rayleigh--Bénard convection: invariant multi-agent reinforcement learning is all you need

Rayleigh-B\'enard convection (RBC) is a recurrent phenomenon in several industrial and geoscience flows and a well-studied system from a fundamental fluid-mechanics viewpoint. However, controlling RBC, for example by modulating the spatial distribution of the bottom-plate heating in the canonical RBC configuration, remains a challenging topic for classical control-theory methods. In the present work, we apply deep reinforcement learning (DRL) for controlling RBC. We show that effective RBC control can be obtained by leveraging invariant multi-agent reinforcement learning (MARL), which takes advantage of the locality and translational invariance inherent to RBC flows inside wide channels. The MARL framework applied to RBC allows for an increase in the number of control segments without encountering the curse of dimensionality that would result from a naive increase in the DRL action-size dimension. This is made possible by the MARL ability for re-using the knowledge generated in different parts of the RBC domain. We show in a case study that MARL DRL is able to discover an advanced control strategy that destabilizes the spontaneous RBC double-cell pattern, changes the topology of RBC by coalescing adjacent convection cells, and actively controls the resulting coalesced cell to bring it to a new stable configuration. This modified flow configuration results in reduced convective heat transfer, which is beneficial in several industrial processes. Therefore, our work both shows the potential of MARL DRL for controlling large RBC systems, as well as demonstrates the possibility for DRL to discover strategies that move the RBC configuration between different topological configurations, yielding desirable heat-transfer characteristics. These results are useful for both gaining further understanding of the intrinsic properties of RBC, as well as for developing industrial applications.

Lie Group Decompositions for Equivariant Neural Networks

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

Mixed Effects Deep Learning for the interpretable analysis of single cell RNA sequencing data by quantifying and visualizing batch effects

Single-cell RNA sequencing (scRNA-seq) data are often confounded by technical or biological batch effects. Existing deep learning models mitigate these effects but often discard batch-specific information, potentially losing valuable biological insights. We propose a Mixed Effects Deep Learning (MEDL) autoencoder framework that separately models batch-invariant (fixed effects) and batch-specific (random effects) components. By decoupling batch-invariant biological states from batch variations, our framework integrates both into predictive models. Our approach also generates 2D visualizations of how the same cell appears across batches, enhancing interpretability. Retaining both fixed and random effect latent spaces improves classification accuracy. We applied our framework to three datasets spanning the cardiovascular system (Healthy Heart), Autism Spectrum Disorder (ASD), and Acute Myeloid Leukemia (AML). With 147 batches in the Healthy Heart dataset, far exceeding typical numbers, we tested our framework's ability to handle many batches. In the ASD dataset, our approach captured donor heterogeneity between autistic and healthy individuals. In the AML dataset, it distinguished donor heterogeneity despite missing cell types and diseased donors exhibiting both healthy and malignant cells. These results highlight our framework's ability to characterize fixed and random effects, enhance batch effect visualization, and improve prediction accuracy across diverse datasets.

UniMTS: Unified Pre-training for Motion Time Series

Motion time series collected from mobile and wearable devices such as smartphones and smartwatches offer significant insights into human behavioral patterns, with wide applications in healthcare, automation, IoT, and AR/XR due to their low-power, always-on nature. However, given security and privacy concerns, building large-scale motion time series datasets remains difficult, preventing the development of pre-trained models for human activity analysis. Typically, existing models are trained and tested on the same dataset, leading to poor generalizability across variations in device location, device mounting orientation and human activity type. In this paper, we introduce UniMTS, the first unified pre-training procedure for motion time series that generalizes across diverse device latent factors and activities. Specifically, we employ a contrastive learning framework that aligns motion time series with text descriptions enriched by large language models. This helps the model learn the semantics of time series to generalize across activities. Given the absence of large-scale motion time series data, we derive and synthesize time series from existing motion skeleton data with all-joint coverage. Spatio-temporal graph networks are utilized to capture the relationships across joints for generalization across different device locations. We further design rotation-invariant augmentation to make the model agnostic to changes in device mounting orientations. Our model shows exceptional generalizability across 18 motion time series classification benchmark datasets, outperforming the best baselines by 340% in the zero-shot setting, 16.3% in the few-shot setting, and 9.2% in the full-shot setting.

PARE-Net: Position-Aware Rotation-Equivariant Networks for Robust Point Cloud Registration

Learning rotation-invariant distinctive features is a fundamental requirement for point cloud registration. Existing methods often use rotation-sensitive networks to extract features, while employing rotation augmentation to learn an approximate invariant mapping rudely. This makes networks fragile to rotations, overweight, and hinders the distinctiveness of features. To tackle these problems, we propose a novel position-aware rotation-equivariant network, for efficient, light-weighted, and robust registration. The network can provide a strong model inductive bias to learn rotation-equivariant/invariant features, thus addressing the aforementioned limitations. To further improve the distinctiveness of descriptors, we propose a position-aware convolution, which can better learn spatial information of local structures. Moreover, we also propose a feature-based hypothesis proposer. It leverages rotation-equivariant features that encode fine-grained structure orientations to generate reliable model hypotheses. Each correspondence can generate a hypothesis, thus it is more efficient than classic estimators that require multiple reliable correspondences. Accordingly, a contrastive rotation loss is presented to enhance the robustness of rotation-equivariant features against data degradation. Extensive experiments on indoor and outdoor datasets demonstrate that our method significantly outperforms the SOTA methods in terms of registration recall while being lightweight and keeping a fast speed. Moreover, experiments on rotated datasets demonstrate its robustness against rotation variations. Code is available at https://github.com/yaorz97/PARENet.

Towards Better Generalization in Open-Domain Question Answering by Mitigating Context Memorization

Open-domain Question Answering (OpenQA) aims at answering factual questions with an external large-scale knowledge corpus. However, real-world knowledge is not static; it updates and evolves continually. Such a dynamic characteristic of knowledge poses a vital challenge for these models, as the trained models need to constantly adapt to the latest information to make sure that the answers remain accurate. In addition, it is still unclear how well an OpenQA model can transfer to completely new knowledge domains. In this paper, we investigate the generalization performance of a retrieval-augmented QA model in two specific scenarios: 1) adapting to updated versions of the same knowledge corpus; 2) switching to completely different knowledge domains. We observe that the generalization challenges of OpenQA models stem from the reader's over-reliance on memorizing the knowledge from the external corpus, which hinders the model from generalizing to a new knowledge corpus. We introduce Corpus-Invariant Tuning (CIT), a simple but effective training strategy, to mitigate the knowledge over-memorization by controlling the likelihood of retrieved contexts during training. Extensive experimental results on multiple OpenQA benchmarks show that CIT achieves significantly better generalizability without compromising the model's performance in its original corpus and domain.

How to Train Your HiPPO: State Space Models with Generalized Orthogonal Basis Projections

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

Observatory: Characterizing Embeddings of Relational Tables

Language models and specialized table embedding models have recently demonstrated strong performance on many tasks over tabular data. Researchers and practitioners are keen to leverage these models in many new application contexts; but limited understanding of the strengths and weaknesses of these models, and the table representations they generate, makes the process of finding a suitable model for a given task reliant on trial and error. There is an urgent need to gain a comprehensive understanding of these models to minimize inefficiency and failures in downstream usage. To address this need, we propose Observatory, a formal framework to systematically analyze embedding representations of relational tables. Motivated both by invariants of the relational data model and by statistical considerations regarding data distributions, we define eight primitive properties, and corresponding measures to quantitatively characterize table embeddings for these properties. Based on these properties, we define an extensible framework to evaluate language and table embedding models. We collect and synthesize a suite of datasets and use Observatory to analyze nine such models. Our analysis provides insights into the strengths and weaknesses of learned representations over tables. We find, for example, that some models are sensitive to table structure such as column order, that functional dependencies are rarely reflected in embeddings, and that specialized table embedding models have relatively lower sample fidelity. Such insights help researchers and practitioners better anticipate model behaviors and select appropriate models for their downstream tasks, while guiding researchers in the development of new models.

Adapting Large Multimodal Models to Distribution Shifts: The Role of In-Context Learning

Recent studies indicate that large multimodal models (LMMs) are highly robust against natural distribution shifts, often surpassing previous baselines. Despite this, domain-specific adaptation is still necessary, particularly in specialized areas like healthcare. Due to the impracticality of fine-tuning LMMs given their vast parameter space, this work investigates in-context learning (ICL) as an effective alternative for enhancing LMMs' adaptability. We find that the success of ICL heavily relies on the choice of demonstration, mirroring challenges seen in large language models but introducing unique complexities for LMMs facing distribution shifts. Our study addresses this by evaluating an unsupervised ICL method, TopKNearestPR, which selects in-context examples through a nearest example search based on feature similarity. We uncover that its effectiveness is limited by the deficiencies of pre-trained vision encoders under distribution shift scenarios. To address these challenges, we propose InvariantSelectPR, a novel method leveraging Class-conditioned Contrastive Invariance (CCI) for more robust demonstration selection. Specifically, CCI enhances pre-trained vision encoders by improving their discriminative capabilities across different classes and ensuring invariance to domain-specific variations. This enhancement allows the encoders to effectively identify and retrieve the most informative examples, which are then used to guide LMMs in adapting to new query samples under varying distributions. Our experiments show that InvariantSelectPR substantially improves the adaptability of LMMs, achieving significant performance gains on benchmark datasets, with a 34.2%uparrow accuracy increase in 7-shot on Camelyon17 and 16.9%uparrow increase in 7-shot on HAM10000 compared to the baseline zero-shot performance.

Efficient Controllable Multi-Task Architectures

We aim to train a multi-task model such that users can adjust the desired compute budget and relative importance of task performances after deployment, without retraining. This enables optimizing performance for dynamically varying user needs, without heavy computational overhead to train and save models for various scenarios. To this end, we propose a multi-task model consisting of a shared encoder and task-specific decoders where both encoder and decoder channel widths are slimmable. Our key idea is to control the task importance by varying the capacities of task-specific decoders, while controlling the total computational cost by jointly adjusting the encoder capacity. This improves overall accuracy by allowing a stronger encoder for a given budget, increases control over computational cost, and delivers high-quality slimmed sub-architectures based on user's constraints. Our training strategy involves a novel 'Configuration-Invariant Knowledge Distillation' loss that enforces backbone representations to be invariant under different runtime width configurations to enhance accuracy. Further, we present a simple but effective search algorithm that translates user constraints to runtime width configurations of both the shared encoder and task decoders, for sampling the sub-architectures. The key rule for the search algorithm is to provide a larger computational budget to the higher preferred task decoder, while searching a shared encoder configuration that enhances the overall MTL performance. Various experiments on three multi-task benchmarks (PASCALContext, NYUDv2, and CIFAR100-MTL) with diverse backbone architectures demonstrate the advantage of our approach. For example, our method shows a higher controllability by ~33.5% in the NYUD-v2 dataset over prior methods, while incurring much less compute cost.

Domain-Adaptive Text Classification with Structured Knowledge from Unlabeled Data

Domain adaptive text classification is a challenging problem for the large-scale pretrained language models because they often require expensive additional labeled data to adapt to new domains. Existing works usually fails to leverage the implicit relationships among words across domains. In this paper, we propose a novel method, called Domain Adaptation with Structured Knowledge (DASK), to enhance domain adaptation by exploiting word-level semantic relationships. DASK first builds a knowledge graph to capture the relationship between pivot terms (domain-independent words) and non-pivot terms in the target domain. Then during training, DASK injects pivot-related knowledge graph information into source domain texts. For the downstream task, these knowledge-injected texts are fed into a BERT variant capable of processing knowledge-injected textual data. Thanks to the knowledge injection, our model learns domain-invariant features for non-pivots according to their relationships with pivots. DASK ensures the pivots to have domain-invariant behaviors by dynamically inferring via the polarity scores of candidate pivots during training with pseudo-labels. We validate DASK on a wide range of cross-domain sentiment classification tasks and observe up to 2.9% absolute performance improvement over baselines for 20 different domain pairs. Code will be made available at https://github.com/hikaru-nara/DASK.

Scale-Equalizing Pyramid Convolution for Object Detection

Feature pyramid has been an efficient method to extract features at different scales. Development over this method mainly focuses on aggregating contextual information at different levels while seldom touching the inter-level correlation in the feature pyramid. Early computer vision methods extracted scale-invariant features by locating the feature extrema in both spatial and scale dimension. Inspired by this, a convolution across the pyramid level is proposed in this study, which is termed pyramid convolution and is a modified 3-D convolution. Stacked pyramid convolutions directly extract 3-D (scale and spatial) features and outperforms other meticulously designed feature fusion modules. Based on the viewpoint of 3-D convolution, an integrated batch normalization that collects statistics from the whole feature pyramid is naturally inserted after the pyramid convolution. Furthermore, we also show that the naive pyramid convolution, together with the design of RetinaNet head, actually best applies for extracting features from a Gaussian pyramid, whose properties can hardly be satisfied by a feature pyramid. In order to alleviate this discrepancy, we build a scale-equalizing pyramid convolution (SEPC) that aligns the shared pyramid convolution kernel only at high-level feature maps. Being computationally efficient and compatible with the head design of most single-stage object detectors, the SEPC module brings significant performance improvement (>4AP increase on MS-COCO2017 dataset) in state-of-the-art one-stage object detectors, and a light version of SEPC also has sim3.5AP gain with only around 7% inference time increase. The pyramid convolution also functions well as a stand-alone module in two-stage object detectors and is able to improve the performance by sim2AP. The source code can be found at https://github.com/jshilong/SEPC.