ICML 2024 论文列表

A topic of great current interest is Causal Representation Learning (CRL), whose goal is to learn a causal model for hidden features in a data-driven manner. Unfortunately, CRL is severely ill-posed since it is a combination of the two notoriously ill-posed problems of representation learning and causal discovery. Yet, finding practical identifiability conditions that guarantee a unique solution is crucial for its practical applicability. Most approaches so far have been based on assumptions on the latent causal mechanisms, such as temporal causality, or existence of supervision or interventions; these can be too restrictive in actual applications. Here, we show identifiability based on novel, weak constraints, which requires no temporal structure, intervention, nor weak supervision. The approach is based on assuming the observational mixing exhibits a suitable grouping of the observational variables. We also propose a novel self-supervised estimation framework consistent with the model, prove its statistical consistency, and experimentally show its superior CRL performances compared to the state-of-the-art baselines. We further demonstrate its robustness against latent confounders and causal cycles.

Structured data, which constitutes a significant portion of existing data types, has been a long-standing research topic in the field of machine learning. Various representation learning methods for tabular data have been proposed, ranging from encoder-decoder structures to Transformers. Among these, Transformer-based methods have achieved state-of-the-art performance not only in tabular data but also in various other fields, including computer vision and natural language processing. However, recent studies have revealed that self-attention, a key component of Transformers, can lead to an oversmoothing issue. We show that Transformers for tabular data also face this problem. To tackle the problem, we suggest a novel self-attention layer for tabular data, leveraging matrix polynomials. This proposed layer serves as a replacement for the original self-attention layer, contributing to the improvement of model scalability. In our experiments with three representative table learning models equipped with our proposed layer, we illustrate that the layer effectively mitigates the oversmoothing problem and enhances the representation performance of the existing methods, outperforming the state-of-the-art table representation methods.

Unsupervised data representation and visualization using tools from topology is an active and growing field of Topological Data Analysis (TDA) and data science. Its most prominent line of work is based on the so-called Mapper graph, which is a combinatorial graph whose topological structures (connected components, branches, loops) are in correspondence with those of the data itself. While highly generic and applicable, its use has been hampered so far by the manual tuning of its many parameters—among these, a crucial one is the so-called filter: it is a continuous function whose variations on the data set are the main ingredient for both building the Mapper representation and assessing the presence and sizes of its topological structures. However, while a few parameter tuning methods have already been investigated for the other Mapper parameters (i.e., resolution, gain, clustering), there is currently no method for tuning the filter itself. In this work, we build on a recently proposed optimization framework incorporating topology to provide the first filter optimization scheme for Mapper graphs. In order to achieve this, we propose a relaxed and more general version of the Mapper graph, whose convergence properties are investigated. Finally, we demonstrate the usefulness of our approach by optimizing Mapper graph representations on several datasets, and showcasing the superiority of the optimized representation over arbitrary ones.

In many problems, the measured variables (e.g., image pixels) are just mathematical functions of the latent causal variables (e.g., the underlying concepts or objects). For the purpose of making predictions in changing environments or making proper changes to the system, it is helpful to recover the latent causal variables $Z_i$ and their causal relations represented by graph $\mathcal{G}_Z$. This problem has recently been known as causal representation learning. This paper is concerned with a general, completely nonparametric setting of causal representation learning from multiple distributions (arising from heterogeneous data or nonstationary time series), without assuming hard interventions behind distribution changes. We aim to develop general solutions in this fundamental case; as a by product, this helps see the unique benefit offered by other assumptions such as parametric causal models or hard interventions. We show that under the sparsity constraint on the recovered graph over the latent variables and suitable sufficient change conditions on the causal influences, interestingly, one can recover the moralized graph of the underlying directed acyclic graph, and the recovered latent variables and their relations are related to the underlying causal model in a specific, nontrivial way. In some cases, most latent variables can even be recovered up to component-wise transformations. Experimental results verify our theoretical claims.

Differentially private (DP) machine learning is considered the gold-standard solution for training a model from sensitive data while still preserving privacy. However, a major barrier to achieving this ideal is its sub-optimal privacy-accuracy trade-off, which is particularly visible in DP representation learning. Specifically, it has been shown that under modest privacy budgets, most models learn representations that are not significantly better than hand-crafted features. In this work, we show that effective DP representation learning can be done via image captioning and scaling up to internet-scale multimodal datasets. Through a series of engineering tricks, we successfully train a DP image captioner (DP-Cap) on a 233M subset of LAION-2B from scratch using a reasonable amount of computation, and obtaining unprecedented high-quality image features that can be used in a variety of downstream vision and vision-language tasks. For example, under a privacy budget of $\varepsilon=8$ for the LAION dataset, a linear classifier trained on top of learned DP-Cap features attains $65.8\%$ accuracy on ImageNet-1K, considerably improving the previous SOTA of $56.5\%$. Our work challenges the prevailing sentiment that high-utility DP representation learning cannot be achieved by training from scratch.

Causal representation learning aims at identifying high-level causal variables from perceptual data. Most methods assume that all latent causal variables are captured in the high-dimensional observations. We instead consider a partially observed setting, in which each measurement only provides information about a subset of the underlying causal state. Prior work has studied this setting with multiple domains or views, each depending on a fixed subset of latents. Here, we focus on learning from unpaired observations from a dataset with an instance-dependent partial observability pattern. Our main contribution is to establish two identifiability results for this setting: one for linear mixing functions without parametric assumptions on the underlying causal model, and one for piecewise linear mixing functions with Gaussian latent causal variables. Based on these insights, we propose two methods for estimating the underlying causal variables by enforcing sparsity in the inferred representation. Experiments on different simulated datasets and established benchmarks highlight the effectiveness of our approach in recovering the ground-truth latents.

Neural models are equivalent to dynamic systems from a physics-inspired view, implying that computation on neural networks can be interpreted as the dynamical interactions between neurons. However, existing work models neuronal interaction as a weight-based linear transformation, and the nonlinearity comes from the nonlinear activation functions, which leads to limited nonlinearity and data-fitting ability of the whole neural model. Inspired by Riemannian geometry, we interpret neural structures by projecting neurons onto the Riemannian neuronal state space and model neuronal interaction with Riemannian metric (${\it RieM}$), which provides a more efficient neural representation with higher parameter efficiency. With ${\it RieM}$, we further design a novel data-free neural compression mechanism that does not require additional fine-tuning with real data. Using backbones like ResNet and Vision Transformer, we conduct extensive experiments on datasets such as MNIST, CIFAR-100, ImageNet-1k, and COCO object detection. Empirical results show that, under equal compression rates and computational complexity, models compressed with ${\it RieM}$ achieve superior inference accuracy compared to existing data-free compression methods.

Federated representation learning (FRL) is a popular personalized federated learning (FL) framework where clients work together to train a common representation while retaining their personalized heads. Existing studies, however, largely focus on the over-parameterized regime. In this paper, we make the initial efforts to investigate FRL in the under-parameterized regime, where the FL model is insufficient to express the variations in all ground-truth models. We propose a novel FRL algorithm FLUTE, and theoretically characterize its sample complexity and convergence rate for linear models in the under-parameterized regime. To the best of our knowledge, this is the first FRL algorithm with provable performance guarantees in this regime. FLUTE features a data-independent random initialization and a carefully designed objective function that aids the distillation of subspace spanned by the global optimal representation from the misaligned local representations. On the technical side, we bridge low-rank matrix approximation techniques with the FL analysis, which may be of broad interest. We also extend FLUTE beyond linear representations. Experimental results demonstrate that FLUTE outperforms state-of-the-art FRL solutions in both synthetic and real-world tasks.

In the field of safe reinforcement learning (RL), finding a balance between satisfying safety constraints and optimizing reward performance presents a significant challenge. A key obstacle in this endeavor is the estimation of safety constraints, which is typically more difficult than estimating a reward metric due to the sparse nature of the constraint signals. To address this issue, we introduce a novel framework named Feasibility Consistent Safe Reinforcement Learning (FCSRL). This framework combines representation learning with feasibility-oriented objectives to identify and extract safety-related information from the raw state for safe RL. Leveraging self-supervised learning techniques and a more learnable safety metric, our approach enhances the policy learning and constraint estimation. Empirical evaluations across a range of vector-state and image-based tasks demonstrate that our method is capable of learning a better safety-aware embedding and achieving superior performance than previous representation learning baselines.

Unsupervised representation learning has become an important ingredient of today's deep learning systems. However, only a few methods exist that explain a learned vector embedding in the sense of providing information about which parts of an input are the most important for its representation. These methods generate the explanation for a given input after the model has been evaluated and tend to produce either inaccurate explanations or are slow, which limits their practical use. To address these limitations, we introduce the Neural Explanation Masks (NEM) framework, which turns a fixed representation model into a self-explaining model by augmenting it with a masking network. This network provides occlusion-based explanations in parallel to computing the representations during inference. We present an instance of this framework, the NEM-U (NEM using U-net structure) architecture, which leverages similarities between segmentation and occlusion-based masks. Our experiments show that NEM-U generates explanations faster and with lower complexity compared to the current state-of-the-art while maintaining high accuracy as measured by locality.

Most works studying representation learning focus only on classification and neglect regression. Yet, the learning objectives and, therefore, the representation topologies of the two tasks are fundamentally different: classification targets class separation, leading to disconnected representations, whereas regression requires ordinality with respect to the target, leading to continuous representations. We thus wonder how the effectiveness of a regression representation is influenced by its topology, with evaluation based on the Information Bottleneck (IB) principle. The IB principle is an important framework that provides principles for learning effective representations. We establish two connections between it and the topology of regression representations. The first connection reveals that a lower intrinsic dimension of the feature space implies a reduced complexity of the representation $Z$. This complexity can be quantified as the conditional entropy of $Z$ on the target $Y$, and serves as an upper bound on the generalization error. The second connection suggests a feature space that is topologically similar to the target space will better align with the IB principle. Based on these two connections, we introduce PH-Reg, a regularizer specific to regression that matches the intrinsic dimension and topology of the feature space with the target space. Experiments on synthetic and real-world regression tasks demonstrate the benefits of PH-Reg. Code: https://github.com/needylove/PH-Reg.

We study the problem of unsupervised representation learning in slightly misspecified settings, and thus formalize the study of robustness of nonlinear representation learning. We focus on the case where the mixing is close to a local isometry in a suitable distance and show based on existing rigidity results that the mixing can be identified up to linear transformations and small errors. In a second step, we investigate Independent Component Analysis (ICA) with observations generated according to $x=f(s)=As+h(s)$ where $A$ is an invertible mixing matrix and $h$ a small perturbation. We show that we can approximately recover the matrix $A$ and the independent components. Together, these two results show approximate identifiability of nonlinear ICA with almost isometric mixing functions. Those results are a step towards identifiability results for unsupervised representation learning for real-world data that do not follow restrictive model classes.

In this paper we introduce the **SCoRe** (**S**ubmodular **Co**mbinatorial **Re**presentation Learning) framework, a novel approach in representation learning that addresses inter-class bias and intra-class variance. SCoRe provides a new combinatorial viewpoint to representation learning, by introducing a family of loss functions based on set-based submodular information measures. We develop two novel combinatorial formulations for loss functions, using the *Total Information* and *Total Correlation*, that naturally minimize intra-class variance and inter-class bias. Several commonly used metric/contrastive learning loss functions like supervised contrastive loss, orthogonal projection loss, and N-pairs loss, are all instances of SCoRe, thereby underlining the versatility and applicability of SCoRe in a broad spectrum of learning scenarios. Novel objectives in SCoRe naturally model class-imbalance with up to 7.6% improvement in classification on CIFAR-10-LT, CIFAR-100-LT, MedMNIST, 2.1% on ImageNet-LT, and 19.4% in object detection on IDD and LVIS (v1.0), demonstrating its effectiveness over existing approaches.

Time series data, characterized by its intrinsic long and short-range dependencies, poses a unique challenge across analytical applications. While Transformer-based models excel at capturing long-range dependencies, they face limitations in noise sensitivity, computational efficiency, and overfitting with smaller datasets. In response, we introduce a novel **T**ime **S**eries **L**ightweight **A**daptive **Net**work (**TSLANet**), as a universal convolutional model for diverse time series tasks. Specifically, we propose an Adaptive Spectral Block, harnessing Fourier analysis to enhance feature representation and to capture both long-term and short-term interactions while mitigating noise via adaptive thresholding. Additionally, we introduce an Interactive Convolution Block and leverage self-supervised learning to refine the capacity of TSLANet for decoding complex temporal patterns and improve its robustness on different datasets. Our comprehensive experiments demonstrate that TSLANet outperforms state-of-the-art models in various tasks spanning classification, forecasting, and anomaly detection, showcasing its resilience and adaptability across a spectrum of noise levels and data sizes. The code is available at https://github.com/emadeldeen24/TSLANet.

Much of the world's most valued data is stored in relational databases and data warehouses, where the data is organized into tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming because no ML algorithm can directly learn from multiple connected tables. Current approaches can only learn from a single table, so data must first be manually joined and aggregated into this format, the laborious process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce Relational Deep Learning (RDL), a blueprint for end-to-end learning on relational databases. The key is to represent relational databases as a temporal, heterogeneous graphs, with a node for each row in each table, and edges specified by primary-foreign key links. Graph Neural Networks then learn representations that leverage all input data, without any manual feature engineering. We also introduce RelBench, and benchmark and testing suite, demonstrating strong initial results. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability.

We argue that representations in AI models, particularly deep networks, are converging. First, we survey many examples of convergence in the literature: over time and across multiple domains, the ways by which different neural networks represent data are becoming more aligned. Next, we demonstrate convergence across data modalities: as vision models and language models get larger, they measure distance between datapoints in a more and more alike way. We hypothesize that this convergence is driving toward a shared statistical model of reality, akin to Plato's concept of an ideal reality. We term such a representation the platonic representation and discuss several possible selective pressures toward it. Finally, we discuss the implications of these trends, their limitations, and counterexamples to our analysis.

In proof assistants, the physical proximity between two formal mathematical concepts is a strong predictor of their mutual relevance. Furthermore, lemmas with close proximity regularly exhibit similar proof structures. We show that this _locality_ property can be exploited through online learning techniques to obtain solving agents that far surpass offline learners when asked to prove theorems in an unseen mathematical setting. We extensively benchmark two such online solvers implemented in the Tactician platform for the Coq proof assistant: First, Tactician's online $k$-nearest neighbor solver, which can learn from recent proofs, shows a $1.72\times$ improvement in theorems proved over an offline equivalent. Second, we introduce a graph neural network, Graph2Tac, with a novel approach to build hierarchical representations for new definitions. Graph2Tac's online definition task realizes a $1.5\times$ improvement in theorems solved over an offline baseline. The $k$-NN and Graph2Tac solvers rely on orthogonal online data, making them highly complementary. Their combination improves $1.27\times$ over their individual performances. Both solvers outperform all other general purpose provers for Coq, including CoqHammer, Proverbot9001, and a transformer baseline by at least $1.48\times$ and are available for practical use by end-users.

Graph neural networks based on iterative one-hop message passing have been shown to struggle in harnessing the information from distant nodes effectively. Conversely, graph transformers allow each node to attend to all other nodes directly, but lack graph inductive bias and have to rely on ad-hoc positional encoding. In this paper, we propose a new architecture to reconcile these challenges. Our approach stems from the recent breakthroughs in long-range modeling provided by deep state-space models: for a given target node, our model aggregates other nodes by their shortest distances to the target and uses a linear RNN to encode the sequence of hop representations. The linear RNN is parameterized in a particular diagonal form for stable long-range signal propagation and is theoretically expressive enough to encode the neighborhood hierarchy. With no need for positional encoding, we empirically show that the performance of our model is comparable to or better than that of state-of-the-art graph transformers on various benchmarks, with a significantly reduced computational cost. Our code is open-source at https://github.com/skeletondyh/GRED.

Recently, a noticeable trend has emerged in developing pre-trained foundation models in the domains of CV and NLP. However, for molecular pre-training, there lacks a universal model capable of effectively applying to various categories of molecular tasks, since existing prevalent pre-training methods exhibit effectiveness for specific types of downstream tasks. Furthermore, the lack of profound understanding of existing pre-training methods, including 2D graph masking, 2D-3D contrastive learning, and 3D denoising, hampers the advancement of molecular foundation models. In this work, we provide a unified comprehension of existing pre-training methods through the lens of contrastive learning. Thus their distinctions lie in clustering different views of molecules, which is shown beneficial to specific downstream tasks. To achieve a complete and general-purpose molecular representation, we propose a novel pre-training framework, named UniCorn, that inherits the merits of the three methods, depicting molecular views in three different levels. SOTA performance across quantum, physicochemical, and biological tasks, along with comprehensive ablation study, validate the universality and effectiveness of UniCorn.