ICML 2023 论文列表

In node classification using graph neural networks (GNNs), a typical model generates logits for different class labels at each node. A softmax layer often outputs a label prediction based on the largest logit. We demonstrate that it is possible to infer hidden graph structural information from the dataset using these logits. We introduce the key notion of label non-uniformity, which is derived from the Wasserstein distance between the softmax distribution of the logits and the uniform distribution. We demonstrate that nodes with small label non-uniformity are harder to classify correctly. We theoretically analyze how the label non-uniformity varies across the graph, which provides insights into boosting the model performance: increasing training samples with high non-uniformity or dropping edges to reduce the maximal cut size of the node set of small non-uniformity. These mechanisms can be easily added to a base GNN model. Experimental results demonstrate that our approach improves the performance of many benchmark base models.

We study the problem of convergence to a stationary point in zero-sum games. We propose competitive gradient optimization (CGO), a gradient-based method that incorporates the interactions between two players in zero-sum games for its iterative updates. We provide a continuous-time analysis of CGO and its convergence properties while showing that in the continuous limit, previous methods degenerate to their gradient descent ascent (GDA) variants. We further provide a rate of convergence to stationary points in the discrete-time setting. We propose a generalized class of $\alpha$-coherent functions and show that for strictly $\alpha$-coherent functions, CGO ensures convergence to a saddle point. Moreover, we propose optimistic CGO (oCGO), an optimistic variant, for which we show a convergence rate of $O(\frac{1}{n})$ to saddle points for $\alpha$-coherent functions.

This paper is concerned with online filtering of discretely observed nonlinear diffusion processes. Our approach is based on the fully adapted auxiliary particle filter, which involves Doob's $h$-transforms that are typically intractable. We propose a computational framework to approximate these $h$-transforms by solving the underlying backward Kolmogorov equations using nonlinear Feynman-Kac formulas and neural networks. The methodology allows one to train a locally optimal particle filter prior to the data-assimilation procedure. Numerical experiments illustrate that the proposed approach can be orders of magnitude more efficient than state-of-the-art particle filters in the regime of highly informative observations, when the observations are extreme under the model, and if the state dimension is large.

We consider the problem of solving large-scale instances of the Max-Cut semidefinite program (SDP), i.e., optimizing a linear function over $n\times n$ positive semidefinite (PSD) matrices with unit diagonal. When the cost matrix is PSD, we show how to exactly reformulate the problem as maximizing a smooth concave function over PSD matrices with unit trace. By applying the Frank-Wolfe method, we obtain a simple algorithm that is compatible with recent sampling-based techniques to solve SDPs using low memory. We demonstrate the practical performance of our method on $10^6\times 10^6$ instances of the max-cut SDP with costs having up to $5 \times 10^6$ non-zero entries. Theoretically, we show that our method solves problems with diagonally dominant costs to relative error $\epsilon$ in $O(n\epsilon^{-1})$ calls to a randomized approximate largest eigenvalue subroutine, each of which succeeds with high probability after $O(\log(n)\epsilon^{-1/2})$ matrix-vector multiplications with the cost matrix.

When trying to solve a computational problem, we are often faced with a choice between algorithms that are guaranteed to return the right answer but differ in their runtime distributions (e.g., SAT solvers, sorting algorithms). This paper aims to lay theoretical foundations for such choices by formalizing preferences over runtime distributions. It might seem that we should simply prefer the algorithm that minimizes expected runtime. However, such preferences would be driven by exactly how slow our algorithm is on bad inputs, whereas in practice we are typically willing to cut off occasional, sufficiently long runs before they finish. We propose a principled alternative, taking a utility-theoretic approach to characterize the scoring functions that describe preferences over algorithms. These functions depend on the way our value for solving our problem decreases with time and on the distribution from which captimes are drawn. We describe examples of realistic utility functions and show how to leverage a maximum-entropy approach for modeling underspecified captime distributions. Finally, we show how to efficiently estimate an algorithm's expected utility from runtime samples.

The Schrödinger bridge problem (SBP) is gaining increasing attention in generative modeling and showing promising potential even in comparison with the score-based generative models (SGMs). SBP can be interpreted as an entropy-regularized optimal transport problem, which conducts projections onto every other marginal alternatingly. However, in practice, only approximated projections are accessible and their convergence is not well understood. To fill this gap, we present a first convergence analysis of the Schrödinger bridge algorithm based on approximated projections. As for its practical applications, we apply SBP to probabilistic time series imputation by generating missing values conditioned on observed data. We show that optimizing the transport cost improves the performance and the proposed algorithm achieves the state-of-the-art result in healthcare and environmental data while exhibiting the advantage of exploring both temporal and feature patterns in probabilistic time series imputation.

Applications of machine learning techniques for materials modeling typically involve functions that are known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such applications, conventional GNN approaches that enforce symmetries via the model architecture often reduce expressivity, scalability or comprehensibility. In this paper, we introduce (1) a flexible, model-agnostic framework based on stochastic frame averaging that enforces E(3) equivariance or invariance, without any architectural constraints; (2) FAENet: a simple, fast and expressive GNN that leverages stochastic frame averaging to process geometric information without constraints. We prove the validity of our method theoretically and demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X).

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

We abstract the features (i.e. learned representations) of multi-modal data into 1) uni-modal features, which can be learned from uni-modal training, and 2) paired features, which can only be learned from cross-modal interactions. Multi-modal models are expected to benefit from cross-modal interactions on the basis of ensuring uni-modal feature learning. However, recent supervised multi-modal late-fusion training approaches still suffer from insufficient learning of uni-modal features on each modality. We prove that this phenomenon does hurt the model's generalization ability. To this end, we propose to choose a targeted late-fusion learning method for the given supervised multi-modal task from Uni-Modal Ensemble (UME) and the proposed Uni-Modal Teacher (UMT), according to the distribution of uni-modal and paired features. We demonstrate that, under a simple guiding strategy, we can achieve comparable results to other complex late-fusion or intermediate-fusion methods on various multi-modal datasets, including VGG-Sound, Kinetics-400, UCF101, and ModelNet40.

In real life, accurately annotating large-scale datasets is sometimes difficult. Datasets used for training deep learning models are likely to contain label noise. To make use of the dataset containing label noise, two typical methods have been proposed. One is to employ the semi-supervised method by exploiting labeled *confident examples* and unlabeled *unconfident examples*. The other one is to *model label noise* and design *statistically consistent* classifiers. A natural question remains unsolved: which one should be used for a specific real-world application? In this paper, we answer the question from the perspective of *causal data generative process*. Specifically, the performance of the semi-supervised based method depends heavily on the data generative process while the method modeling label-noise is not influenced by the generation process. For example, for a given dataset, if it has a causal generative structure that the features cause the label, the semi-supervised based method would not be helpful. When the causal structure is unknown, we provide an intuitive method to discover the causal structure for a given dataset containing label noise.

We study the variance of stochastic policy gradients (SPGs) with many action samples per state. We derive a many-actions optimality condition, which determines when many-actions SPG yields lower variance as compared to a single-action agent with proportionally extended trajectory. We propose Model-Based Many-Actions (MBMA), an approach leveraging dynamics models for many-actions sampling in the context of SPG. MBMA addresses issues associated with existing implementations of many-actions SPG and yields lower bias and comparable variance to SPG estimated from states in model-simulated rollouts. We find that MBMA bias and variance structure matches that predicted by theory. As a result, MBMA achieves improved sample efficiency and higher returns on a range of continuous action environments as compared to model-free, many-actions, and model-based on-policy SPG baselines.

Learning-based high-fidelity reconstruction of 3D shapes with varying topology is a fundamental problem in computer vision and computer graphics. Recent advances in learning 3D shapes using explicit and implicit representations have achieved impressive results in 3D modeling. However, the template-based explicit representation is limited by fixed topology, and the implicit representation, although flexible with arbitrary topology, requires a large number of sampled points to regress the surface, which is computationally expensive. In this work, we propose a novel 3D shape representation named NeuralSlice, which represents a 3D shape as the intersection of a 4D tetrahedral mesh and a 4D hyperplane. A novel network is designed to incorporate the proposed representation flexibly, which learns a deformable 4D template and a parameter for slicing 4D hyperplane to reconstruct the 3D object. To learn the local deformation of the 4D template, we further propose a spatial-aware network to locate the 4D points within the 3D feature volume of input shape via positional encoding, which leverages the local geometrical feature to guide the 4D deformation. By addressing the 3D problem in a higher 4D space, our method supports flexible topology changes while being highly efficient. Our method is guaranteed to produce manifold meshes. NeuralSlice outperforms the state-of-the-art explicit-based approaches in terms of reconstruction quality. Compared with implicit approaches, by avoiding point sampling, our method is 10 times faster than the implicit approaches, and better preserves thin structures. NeuralSlice has the capability of representing various shapes and topologies using a single 4D tetrahedral mesh. The corresponding code can be found on GitHub at https://github.com/IGLICT/NEURALSLICE

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

Training deep neural networks for classification often includes minimizing the training loss beyond the zero training error point. In this phase of training, a "neural collapse" behavior has been observed: the variability of features (outputs of the penultimate layer) of within-class samples decreases and the mean features of different classes approach a certain tight frame structure. Recent works analyze this behavior via idealized unconstrained features models where all the minimizers exhibit exact collapse. However, with practical networks and datasets, the features typically do not reach exact collapse, e.g., because deep layers cannot arbitrarily modify intermediate features that are far from being collapsed. In this paper, we propose a richer model that can capture this phenomenon by forcing the features to stay in the vicinity of a predefined features matrix (e.g., intermediate features). We explore the model in the small vicinity case via perturbation analysis and establish results that cannot be obtained by the previously studied models. For example, we prove reduction in the within-class variability of the optimized features compared to the predefined input features (via analyzing gradient flow on the "central-path" with minimal assumptions), analyze the minimizers in the near-collapse regime, and provide insights on the effect of regularization hyperparameters on the closeness to collapse. We support our theory with experiments in practical deep learning settings.

Deep neural networks have been shown vulnerable to adversarial examples. Even though many defense methods have been proposed to enhance the robustness, it is still a long way toward providing an attack-free method to build a trustworthy machine learning system. In this paper, instead of enhancing the robustness, we take the investigator's perspective and propose a new framework to trace the first compromised model copy in a forensic investigation manner. Specifically, we focus on the following setting: the machine learning service provider provides model copies for a set of customers. However, one of the customers conducted adversarial attacks to fool the system. Therefore, the investigator's objective is to identify the first compromised copy by collecting and analyzing evidence from only available adversarial examples. To make the tracing viable, we design a random mask watermarking mechanism to differentiate adversarial examples from different copies. First, we propose a tracing approach in the data-limited case where the original example is also available. Then, we design a data-free approach to identify the adversary without accessing the original example. Finally, the effectiveness of our proposed framework is evaluated by extensive experiments with different model architectures, adversarial attacks, and datasets.

Reinforcement learning (RL) has made significant strides in various complex domains. However, identifying an effective policy via RL often necessitates extensive exploration. Imitation learning aims to mitigate this issue by using expert demonstrations to guide exploration. In real-world scenarios, one often has access to multiple suboptimal black-box experts, rather than a single optimal oracle. These experts do not universally outperform each other across all states, presenting a challenge in actively deciding which oracle to use and in which state. We introduce MAPS and MAPS-SE, a class of policy improvement algorithms that perform imitation learning from multiple suboptimal oracles. In particular, MAPS actively selects which of the oracles to imitate and improve their value function estimates, and MAPS-SE additionally leverages an active state exploration criterion to determine which states one should explore. We provide a comprehensive theoretical analysis and demonstrate that MAPS and MAPS-SE enjoy sample efficiency advantage over the state-of-the-art policy improvement algorithms. Empirical results show that MAPS-SE significantly accelerates policy optimization via state-wise imitation learning from multiple oracles across a broad spectrum of control tasks in the DeepMind Control Suite.

We consider the problem of subset selection where one is given multiple rankings of items and the goal is to select the highest "quality" subset. Score functions from the multiwinner voting literature have been used to aggregate rankings into quality scores for subsets. We study this setting of subset selection problems when, in addition, rankings may contain systemic or unconscious biases toward a group of items. For a general model of input rankings and biases, we show that requiring the selected subset to satisfy group fairness constraints can improve the quality of the selection with respect to unbiased rankings. Importantly, we show that for fairness constraints to be effective, different multiwinner score functions may require a drastically different number of rankings: While for some functions, fairness constraints need an exponential number of rankings to recover a close-to-optimal solution, for others, this dependency is only polynomial. This result relies on a novel notion of "smoothness" of submodular functions in this setting that quantifies how well a function can "correctly" assess the quality of items in the presence of bias. The results in this paper can be used to guide the choice of multiwinner score functions for the subset selection setting considered here; we additionally provide a tool to empirically enable this.

We develop techniques for synthesizing neurosymbolic programs. Such programs mix discrete symbolic processing with continuous neural computation. We relax this mixed discrete/continuous problem and jointly learn all modules with gradient descent, and also incorporate amortized inference, overparameterization, and a differentiable strategy for penalizing lengthy programs. Collectedly this toolbox improves the stability of gradient-guided program search, and suggests ways of learning both how to parse continuous input into discrete abstractions, and how to process those abstractions via symbolic code.

We study reinforcement learning (RL) with linear function approximation. For episodic time-inhomogeneous linear Markov decision processes (linear MDPs) whose transition probability can be parameterized as a linear function of a given feature mapping, we propose the first computationally efficient algorithm that achieves the nearly minimax optimal regret $\tilde O(d\sqrt{H^3K})$, where $d$ is the dimension of the feature mapping, $H$ is the planning horizon, and $K$ is the number of episodes. Our algorithm is based on a weighted linear regression scheme with a carefully designed weight, which depends on a new variance estimator that (1) directly estimates the variance of the *optimal* value function, (2) monotonically decreases with respect to the number of episodes to ensure a better estimation accuracy, and (3) uses a rare-switching policy to update the value function estimator to control the complexity of the estimated value function class. Our work provides a complete answer to optimal RL with linear MDPs, and the developed algorithm and theoretical tools may be of independent interest.