NeurIPS 2023 Papers

Many policy optimization approaches in reinforcement learning incorporate a Kullback-Leilbler (KL) divergence to the previous policy, to prevent the policy from changing too quickly. This idea was initially proposed in a seminal paper on Conservative Policy Iteration, with approximations given by algorithms like TRPO and Munchausen Value Iteration (MVI). We continue this line of work by investigating a generalized KL divergence---called the Tsallis KL divergence. Tsallis KL defined by the $q$-logarithm is a strict generalization, as $q = 1$ corresponds to the standard KL divergence; $q > 1$ provides a range of new options. We characterize the types of policies learned under the Tsallis KL, and motivate when $q >1$ could be beneficial. To obtain a practical algorithm that incorporates Tsallis KL regularization, we extend MVI, which is one of the simplest approaches to incorporate KL regularization. We show that this generalized MVI($q$) obtains significant improvements over the standard MVI($q = 1$) across 35 Atari games.

Mutual information is a general statistical dependency measure which has found applications in representation learning, causality, domain generalization and computational biology. However, mutual information estimators are typically evaluated on simple families of probability distributions, namely multivariate normal distribution and selected distributions with one-dimensional random variables. In this paper, we show how to construct a diverse family of distributions with known ground-truth mutual information and propose a language-independent benchmarking platform for mutual information estimators. We discuss the general applicability and limitations of classical and neural estimators in settings involving high dimensions, sparse interactions, long-tailed distributions, and high mutual information. Finally, we provide guidelines for practitioners on how to select appropriate estimator adapted to the difficulty of problem considered and issues one needs to consider when applying an estimator to a new data set.

The aim of this paper is to make clear and precise the relationship between the Rubin causal model (RCM) and structural causal model (SCM) frameworks for causal inference. Adopting a neutral logical perspective, and drawing on previous work, we show what is required for an RCM to be representable by an SCM. A key result then shows that every RCM---including those that violate algebraic principles implied by the SCM framework---emerges as an abstraction of some representable RCM. Finally, we illustrate the power of this ameliorative perspective by pinpointing an important role for SCM principles in classic applications of RCMs; conversely, we offer a characterization of the algebraic constraints implied by a graph, helping to substantiate further comparisons between the two frameworks.

Incorporating geometric inductive biases into models can aid interpretability and generalization, but encoding to a specific geometric structure can be challenging due to the imposed topological constraints. In this paper, we theoretically and empirically characterize obstructions to training encoders with geometric latent spaces. We show that local optima can arise due to singularities (e.g. self-intersection) or due to an incorrect degree or winding number. We then discuss how normalizing flows can potentially circumvent these obstructions by defining multimodal variational distributions. Inspired by this observation, we propose a new flow-based model that maps data points to multimodal distributions over geometric spaces and empirically evaluate our model on 2 domains. We observe improved stability during training and a higher chance of converging to a homeomorphic encoder.

The problem of designing learners that provide guarantees that their predictions are provably correct is of increasing importance in machine learning. However, learning theoretic guarantees have only been considered in very specific settings. In this work, we consider the design and analysis of reliable learners in challenging test-time environments as encountered in modern machine learning problems: namely adversarial test-time attacks (in several variations) and natural distribution shifts. In this work, we provide a reliable learner with provably optimal guarantees in such settings. We discuss computationally feasible implementations of the learner and further show that our algorithm achieves strong positive performance guarantees on several natural examples: for example, linear separators under log-concave distributions or smooth boundary classifiers under smooth probability distributions.

Machine learning for point clouds has been attracting much attention, with many applications in various fields, such as shape recognition and material science. For enhancing the accuracy of such machine learning methods, it is often effective to incorporate global topological features, which are typically extracted by persistent homology. In the calculation of persistent homology for a point cloud, we choose a filtration for the point cloud, an increasing sequence of spaces. Since the performance of machine learning methods combined with persistent homology is highly affected by the choice of a filtration, we need to tune it depending on data and tasks. In this paper, we propose a framework that learns a filtration adaptively with the use of neural networks. In order to make the resulting persistent homology isometry-invariant, we develop a neural network architecture with such invariance. Additionally, we show a theoretical result on a finite-dimensional approximation of filtration functions, which justifies the proposed network architecture. Experimental results demonstrated the efficacy of our framework in several classification tasks.

In a carbon auction, licenses for CO2 emissions are allocated among multiple interested players. Inspired by this setting, we consider repeated multi-unit auctions with uniform pricing, which are widely used in practice. Our contribution is to analyze these auctions in both the offline and online settings, by designing efficient bidding algorithms with low regret and giving regret lower bounds. We also analyze the quality of the equilibria in two main variants of the auction, finding that one variant is susceptible to collusion among the bidders while the other is not.

In theoretical Machine Learning, the teacher-student paradigm is often employed as an effective metaphor for real-life tuition. A student network is trained on data generated by a fixed teacher network until it matches the instructor’s ability to cope with the assigned task. The above scheme proves particularly relevant when the student network is overparameterized (namely, when larger layer sizes are employed) as compared to the underlying teacher network. Under these operating conditions, it is tempting to speculate that the student ability to handle the given task could be eventually stored in a sub-portion of the whole network. This latter should be to some extent reminiscent of the frozen teacher structure, according to suitable metrics, while being approximately invariant across different architectures of the student candidate network. Unfortunately, state-of-the-art conventional learning techniques could not help in identifying the existence of such an invariant subnetwork, due to the inherent degree of non-convexity that characterizes the examined problem. In this work, we take a decisive leap forward by proposing a radically different optimization scheme which builds on a spectral representation of the linear transfer of information between layers. The gradient is hence calculated with respect to both eigenvalues and eigenvectors with negligible increase in terms of computational and complexity load, as compared to standard training algorithms. Working in this framework, we could isolate a stable student substructure, that mirrors the true complexity of the teacher in terms of computing neurons, path distribution and topological attributes. When pruning unimportant nodes of the trained student, as follows a ranking that reflects the optimized eigenvalues, no degradation in the recorded performance is seen above a threshold that corresponds to the effective teacher size. The observed behavior can be pictured as a genuine second-order phase transition that bears universality traits.

Randomized experiments often need to be stopped prematurely due to the treatment having an unintended harmful effect. Existing methods that determine when to stop an experiment early are typically applied to the data in aggregate and do not account for treatment effect heterogeneity. In this paper, we study the early stopping of experiments for harm on heterogeneous populations. We first establish that current methods often fail to stop experiments when the treatment harms a minority group of participants. We then use causal machine learning to develop CLASH, the first broadly-applicable method for heterogeneous early stopping. We demonstrate CLASH's performance on simulated and real data and show that it yields effective early stopping for both clinical trials and A/B tests.

Most of the literature on learning in games has focused on the restrictive setting where the underlying repeated game does not change over time. Much less is known about the convergence of no-regret learning algorithms in dynamic multiagent settings. In this paper, we characterize the convergence of optimistic gradient descent (OGD) in time-varying games. Our framework yields sharp convergence bounds for the equilibrium gap of OGD in zero-sum games parameterized on natural variation measures of the sequence of games, subsuming known results for static games. Furthermore, we establish improved second-order variation bounds under strong convexity-concavity, as long as each game is repeated multiple times. Our results also apply to time-varying general-sum multi-player games via a bilinear formulation of correlated equilibria, which has novel implications for meta-learning and for obtaining refined variation-dependent regret bounds, addressing questions left open in prior papers. Finally, we leverage our framework to also provide new insights on dynamic regret guarantees in static games.

This paper focuses on graph-level representation learning that aims to represent graphs as vectors that can be directly utilized in downstream tasks such as graph classification. We propose a novel graph-level representation learning principle called Lovász principle, which is motivated by the Lovász number in graph theory. The Lovász number of a graph is a real number that is an upper bound for graph Shannon capacity and is strongly connected with various global characteristics of the graph. Specifically, we show that the handle vector for computing the Lovász number is potentially a suitable choice for graph representation, as it captures a graph's global properties, though a direct application of the handle vector is difficult and problematic. We propose to use neural networks to address the problems and hence provide the Lovász principle. Moreover, we propose an enhanced Lovász principle that is able to exploit the subgraph Lovász numbers directly and efficiently. The experiments demonstrate that our Lovász principles achieve competitive performance compared to the baselines in unsupervised and semi-supervised graph-level representation learning tasks. The code of our Lovász principles is publicly available on GitHub.

Graph contrastive learning (GCL) aims to learn representations by capturing the agreements between different graph views. Traditional GCL methods generate views in the spatial domain, but it has been recently discovered that the spectral domain also plays a vital role in complementing spatial views. However, existing spectral-based graph views either ignore the eigenvectors that encode valuable positional information or suffer from high complexity when trying to address the instability of spectral features. To tackle these challenges, we first design an informative, stable, and scalable spectral encoder, termed EigenMLP, to learn effective representations from the spectral features. Theoretically, EigenMLP is invariant to the rotation and reflection transformations on eigenvectors and robust against perturbations. Then, we propose a spatial-spectral contrastive framework (Sp$^{2}$GCL) to capture the consistency between the spatial information encoded by graph neural networks and the spectral information learned by EigenMLP, thus effectively fusing these two graph views. Experiments on the node- and graph-level datasets show that our method not only learns effective graph representations but also achieves a 2--10x speedup over other spectral-based methods.

In response to recent data regulation requirements, machine unlearning (MU) has emerged as a critical process to remove the influence of specific examples from a given model. Although exact unlearning can be achieved through complete model retraining using the remaining dataset, the associated computational costs have driven the development of efficient, approximate unlearning techniques. Moving beyond data-centric MU approaches, our study introduces a novel model-based perspective: model sparsification via weight pruning, which is capable of reducing the gap between exact unlearning and approximate unlearning. We show in both theory and practice that model sparsity can boost the multi-criteria unlearning performance of an approximate unlearner, closing the approximation gap, while continuing to be efficient. This leads to a new MU paradigm, termed prune first, then unlearn, which infuses a sparse prior to the unlearning process. Building on this insight, we also develop a sparsity-aware unlearning method that utilizes sparsity regularization to enhance the training process of approximate unlearning. Extensive experiments show that our proposals consistently benefit MU in various unlearning scenarios. A notable highlight is the 77% unlearning efficacy gain of fine-tuning (one of the simplest approximate unlearning methods) when using our proposed sparsity-aware unlearning method. Furthermore, we showcase the practical impact of our proposed MU methods through two specific use cases: defending against backdoor attacks, and enhancing transfer learning through source class removal. These applications demonstrate the versatility and effectiveness of our approaches in addressing a variety of machine learning challenges beyond unlearning for data privacy. Codes are available at https://github.com/OPTML-Group/Unlearn-Sparse.

In the field of phase change phenomena, the lack of accessible and diverse datasets suitable for machine learning (ML) training poses a significant challenge. Existing experimental datasets are often restricted, with limited availability and sparse ground truth, impeding our understanding of this complex multiphysics phenomena. To bridge this gap, we present the BubbleML dataset which leverages physics-driven simulations to provide accurate ground truth information for various boiling scenarios, encompassing nucleate pool boiling, flow boiling, and sub-cooled boiling. This extensive dataset covers a wide range of parameters, including varying gravity conditions, flow rates, sub-cooling levels, and wall superheat, comprising 79 simulations. BubbleML is validated against experimental observations and trends, establishing it as an invaluable resource for ML research. Furthermore, we showcase its potential to facilitate the exploration of diverse downstream tasks by introducing two benchmarks: (a) optical flow analysis to capture bubble dynamics, and (b) neural PDE solvers for learning temperature and flow dynamics. The BubbleML dataset and its benchmarks aim to catalyze progress in ML-driven research on multiphysics phase change phenomena, providing robust baselines for the development and comparison of state-of-the-art techniques and models.

Estimating frequencies of elements appearing in a data stream is a key task in large-scale data analysis. Popular sketching approaches to this problem (e.g., CountMin and CountSketch) come with worst-case guarantees that probabilistically bound the error of the estimated frequencies for any possible input. The work of Hsu et al.~(2019) introduced the idea of using machine learning to tailor sketching algorithms to the specific data distribution they are being run on. In particular, their learning-augmented frequency estimation algorithm uses a learned heavy-hitter oracle which predicts which elements will appear many times in the stream. We give a novel algorithm, which in some parameter regimes, already theoretically outperforms the learning based algorithm of Hsu et al. *without* the use of any predictions. Augmenting our algorithm with heavy-hitter predictions further reduces the error and improves upon the state of the art. Empirically, our algorithms achieve superior performance in all experiments compared to prior approaches.

Maximizing submodular functions has been increasingly used in many applications of machine learning, such as data summarization, recommendation systems, and feature selection. Moreover, there has been a growing interest in both submodular maximization and dynamic algorithms. In 2020, Monemizadeh and Lattanzi, Mitrovic, Norouzi-Fard, Tarnawski, and Zadimoghaddam initiated developing dynamic algorithms for the monotone submodular maximization problem under the cardinality constraint $k$. In 2022, Chen and Peng studied the complexity of this problem and raised an important open question: "\emph{Can we extend [fully dynamic] results (algorithm or hardness) to non-monotone submodular maximization?}". We affirmatively answer their question by demonstrating a reduction from maximizing a non-monotone submodular function under the cardinality constraint $k$ to maximizing a monotone submodular function under the same constraint. Through this reduction, we obtain the first dynamic algorithms to solve the non-monotone submodular maximization problem under the cardinality constraint $k$. Our algorithms maintain an $(8+\epsilon)$-approximate of the solution and use expected amortized $O(\epsilon^{-3}k^3\log^3(n)\log(k))$ or $O(\epsilon^{-1}k^2\log^3(k))$ oracle queries per update, respectively. Furthermore, we showcase the benefits of our dynamic algorithm for video summarization and max-cut problems on several real-world data sets.

In partial label learning (PLL), each sample is associated with a group of candidate labels, among which only one label is correct. The key of PLL is to disambiguate the candidate label set to find the ground-truth label. To this end, we first construct a constrained regression model to capture the confidence of the candidate labels, and multiply the label confidence matrix by its transpose to build a second-order similarity matrix, whose elements indicate the pairwise similarity relationships of samples globally. Then we develop a semantic dissimilarity matrix by considering the complement of the intersection of the candidate label set, and further propagate the initial dissimilarity relationships to the whole data set by leveraging the local geometric structure of samples. The similarity and dissimilarity matrices form an adversarial relationship, which is further utilized to shrink the solution space of the label confidence matrix and promote the dissimilarity matrix. We finally extend the proposed model to a kernel version to exploit the non-linear structure of samples and solve the proposed model by the inexact augmented Lagrange multiplier method. By exploiting the adversarial prior, the proposed method can significantly outperform state-of-the-art PLL algorithms when evaluated on 10 artificial and 7 real-world partial label data sets. We also prove the effectiveness of our method with some theoretical guarantees. The code is publicly available at https://github.com/Yangfc-ML/DPCLS.