NeurIPS 2023 论文列表

Causal disentanglement aims to uncover a representation of data using latent variables that are interrelated through a causal model. Such a representation is identifiable if the latent model that explains the data is unique. In this paper, we focus on the scenario where unpaired observational and interventional data are available, with each intervention changing the mechanism of a latent variable. When the causal variables are fully observed, statistically consistent algorithms have been developed to identify the causal model under faithfulness assumptions. We here show that identifiability can still be achieved with unobserved causal variables, given a generalized notion of faithfulness. Our results guarantee that we can recover the latent causal model up to an equivalence class and predict the effect of unseen combinations of interventions, in the limit of infinite data. We implement our causal disentanglement framework by developing an autoencoding variational Bayes algorithm and apply it to the problem of predicting combinatorial perturbation effects in genomics.

The control of continuous-time environments while actively deciding when to take costly observations in time is a crucial yet unexplored problem, particularly relevant to real-world scenarios such as medicine, low-power systems, and resource management. Existing approaches either rely on continuous-time control methods that take regular, expensive observations in time or discrete-time control with costly observation methods, which are inapplicable to continuous-time settings due to the compounding discretization errors introduced by time discretization. In this work, we are the first to formalize the continuous-time control problem with costly observations. Our key theoretical contribution shows that observing at regular time intervals is not optimal in certain environments, while irregular observation policies yield higher expected utility. This perspective paves the way for the development of novel methods that can take irregular observations in continuous-time control with costly observations. We empirically validate our theoretical findings in various continuous-time environments, including a cancer simulation, by constructing a simple initial method to solve this new problem, with a heuristic threshold on the variance of reward rollouts in an offline continuous-time model-based model predictive control (MPC) planner. Although determining the optimal method remains an open problem, our work offers valuable insights and understanding of this unique problem, laying the foundation for future research in this area.

Machine learning tasks may admit multiple competing models that achieve similar performance yet produce conflicting outputs for individual samples---a phenomenon known as predictive multiplicity. We demonstrate that fairness interventions in machine learning optimized solely for group fairness and accuracy can exacerbate predictive multiplicity. Consequently, state-of-the-art fairness interventions can mask high predictive multiplicity behind favorable group fairness and accuracy metrics. We argue that a third axis of ``arbitrariness'' should be considered when deploying models to aid decision-making in applications of individual-level impact. To address this challenge, we propose an ensemble algorithm applicable to any fairness intervention that provably ensures more consistent predictions.

Variational Gaussian processes (GPs) approximate exact GP inference by using a small set of inducing points to form a sparse approximation of the true posterior, with the fidelity of the model increasing with additional inducing points. Although the approximation error in principle can be reduced through the use of more inducing points, this leads to scaling optimization challenges and computational complexity. To achieve scalability, inducing point methods typically introduce conditional independencies and then approximations to the training and test conditional distributions. In this paper, we consider an alternative approach to modifying the training and test conditionals, in which we make them more flexible. In particular, we investigate decoupling the parametric form of the predictive mean and covariance in the conditionals, and learn independent parameters for predictive mean and covariance. We derive new evidence lower bounds (ELBO) under these more flexible conditionals, and provide two concrete examples of applying the decoupled conditionals. Empirically, we find this additional flexibility leads to improved model performance on a variety of regression tasks and Bayesian optimization (BO) applications.

In reinforcement learning, off-policy evaluation (OPE) is the problem of estimating the expected return of an evaluation policy given a fixed dataset that was collected by running one or more different policies. One of the more empirically successful algorithms for OPE has been the fitted q-evaluation (FQE) algorithm that uses temporal difference updates to learn an action-value function, which is then used to estimate the expected return of the evaluation policy. Typically, the original fixed dataset is fed directly into FQE to learn the action-value function of the evaluation policy. Instead, in this paper, we seek to enhance the data-efficiency of FQE by first transforming the fixed dataset using a learned encoder, and then feeding the transformed dataset into FQE. To learn such an encoder, we introduce an OPE-tailored state-action behavioral similarity metric, and use this metric and the fixed dataset to learn an encoder that models this metric. Theoretically, we show that this metric allows us to bound the error in the resulting OPE estimate. Empirically, we show that other state-action similarity metrics lead to representations that cannot represent the action-value function of the evaluation policy, and that our state-action representation method boosts the data-efficiency of FQE and lowers OPE error relative to other OPE-based representation learning methods on challenging OPE tasks. We also empirically show that the learned representations significantly mitigate divergence of FQE under varying distribution shifts. Our code is available here: https://github.com/Badger-RL/ROPE.

Additive Noise Models (ANMs) are a common model class for causal discovery from observational data. Due to a lack of real-world data for which an underlying ANM is known, ANMs with randomly sampled parameters are commonly used to simulate data for the evaluation of causal discovery algorithms. While some parameters may be fixed by explicit assumptions, fully specifying an ANM requires choosing all parameters. Reisach et al. (2021) show that, for many ANM parameter choices, sorting the variables by increasing variance yields an ordering close to a causal order and introduce ‘var-sortability’ to quantify this alignment. Since increasing variances may be unrealistic and cannot be exploited when data scales are arbitrary, ANM data are often rescaled to unit variance in causal discovery benchmarking. We show that synthetic ANM data are characterized by another pattern that is scale-invariant and thus persists even after standardization: the explainable fraction of a variable’s variance, as captured by the coefficient of determination $R^2$, tends to increase along the causal order. The result is high ‘$R^2$-sortability’, meaning that sorting the variables by increasing $R^2$ yields an ordering close to a causal order. We propose a computationally efficient baseline algorithm termed ‘$R^2$-SortnRegress’ that exploits high $R^2$-sortability and that can match and exceed the performance of established causal discovery algorithms. We show analytically that sufficiently high edge weights lead to a relative decrease of the noise contributions along causal chains, resulting in increasingly deterministic relationships and high $R^2$. We characterize $R^2$-sortability on synthetic data with different simulation parameters and find high values in common settings. Our findings reveal high $R^2$-sortability as an assumption about the data generating process relevant to causal discovery and implicit in many ANM sampling schemes. It should be made explicit, as its prevalence in real-world data is an open question. For causal discovery benchmarking, we provide implementations of $R^2$-sortability, the $R^2$-SortnRegress algorithm, and ANM simulation procedures in our library CausalDisco at https://causaldisco.github.io/CausalDisco/.

Facial expression data is characterized by a significant imbalance, with most collected data showing happy or neutral expressions and fewer instances of fear or disgust. This imbalance poses challenges to facial expression recognition (FER) models, hindering their ability to fully understand various human emotional states. Existing FER methods typically report overall accuracy on highly imbalanced test sets but exhibit low performance in terms of the mean accuracy across all expression classes. In this paper, our aim is to address the imbalanced FER problem. Existing methods primarily focus on learning knowledge of minor classes solely from minor-class samples. However, we propose a novel approach to extract extra knowledge related to the minor classes from both major and minor class samples. Our motivation stems from the belief that FER resembles a distribution learning task, wherein a sample may contain information about multiple classes. For instance, a sample from the major class surprise might also contain useful features of the minor class fear. Inspired by that, we propose a novel method that leverages re-balanced attention maps to regularize the model, enabling it to extract transformation invariant information about the minor classes from all training samples. Additionally, we introduce re-balanced smooth labels to regulate the cross-entropy loss, guiding the model to pay more attention to the minor classes by utilizing the extra information regarding the label distribution of the imbalanced training data. Extensive experiments on different datasets and backbones show that the two proposed modules work together to regularize the model and achieve state-of-the-art performance under the imbalanced FER task. Code is available at https://github.com/zyh-uaiaaaa.

Zero-shot Human-Object Interaction (HOI) detection aims to identify both seen and unseen HOI categories. A strong zero-shot HOI detector is supposed to be not only capable of discriminating novel interactions but also robust to positional distribution discrepancy between seen and unseen categories when locating human-object pairs. However, top-performing zero-shot HOI detectors rely on seen and predefined unseen categories to distill knowledge from CLIP and jointly locate human-object pairs without considering the potential positional distribution discrepancy, leading to impaired transferability. In this paper, we introduce CLIP4HOI, a novel framework for zero-shot HOI detection. CLIP4HOI is developed on the vision-language model CLIP and ameliorates the above issues in the following two aspects. First, to avoid the model from overfitting to the joint positional distribution of seen human-object pairs, we seek to tackle the problem of zero-shot HOI detection in a disentangled two-stage paradigm. To be specific, humans and objects are independently identified and all feasible human-object pairs are processed by Human-Object interactor for pairwise proposal generation. Second, to facilitate better transferability, the CLIP model is elaborately adapted into a fine-grained HOI classifier for proposal discrimination, avoiding data-sensitive knowledge distillation. Finally, experiments on prevalent benchmarks show that our CLIP4HOI outperforms previous approaches on both rare and unseen categories, and sets a series of state-of-the-art records under a variety of zero-shot settings.

We reveal a one-class homophily phenomenon, which is one prevalent property we find empirically in real-world graph anomaly detection (GAD) datasets, i.e., normal nodes tend to have strong connection/affinity with each other, while the homophily in abnormal nodes is significantly weaker than normal nodes. However, this anomaly-discriminative property is ignored by existing GAD methods that are typically built using a conventional anomaly detection objective, such as data reconstruction. In this work, we explore this property to introduce a novel unsupervised anomaly scoring measure for GAD -- local node affinity-- that assigns a larger anomaly score to nodes that are less affiliated with their neighbors, with the affinity defined as similarity on node attributes/representations. We further propose Truncated Affinity Maximization (TAM) that learns tailored node representations for our anomaly measure by maximizing the local affinity of nodes to their neighbors. Optimizing on the original graph structure can be biased by non-homophily edges(i.e., edges connecting normal and abnormal nodes). Thus, TAM is instead optimized on truncated graphs where non-homophily edges are removed iteratively to mitigate this bias. The learned representations result in significantly stronger local affinity for normal nodes than abnormal nodes. Extensive empirical results on 10 real-world GAD datasets show that TAM substantially outperforms seven competing models, achieving over 10% increase in AUROC/AUPRC compared to the best contenders on challenging datasets. Our code is available at https://github.com/mala-lab/TAM-master/.

Off-Policy Evaluation (OPE) in contextual bandits is crucial for assessing new policies using existing data without costly experimentation. However, current OPE methods, such as Inverse Probability Weighting (IPW) and Doubly Robust (DR) estimators, suffer from high variance, particularly in cases of low overlap between target and behaviour policies or large action and context spaces. In this paper, we introduce a new OPE estimator for contextual bandits, the Marginal Ratio (MR) estimator, which focuses on the shift in the marginal distribution of outcomes $Y$ instead of the policies themselves. Through rigorous theoretical analysis, we demonstrate the benefits of the MR estimator compared to conventional methods like IPW and DR in terms of variance reduction. Additionally, we establish a connection between the MR estimator and the state-of-the-art Marginalized Inverse Propensity Score (MIPS) estimator, proving that MR achieves lower variance among a generalized family of MIPS estimators. We further illustrate the utility of the MR estimator in causal inference settings, where it exhibits enhanced performance in estimating Average Treatment Effects (ATE). Our experiments on synthetic and real-world datasets corroborate our theoretical findings and highlight the practical advantages of the MR estimator in OPE for contextual bandits.

Feature selection (FS) plays an important role in machine learning, which extracts important features and accelerates the learning process. In this paper, we propose a deep FS method that simultaneously conducts feature selection and differentiable $ k $-NN graph learning based on the Dirichlet Energy. The Dirichlet Energy identifies important features by measuring their smoothness on the graph structure, and facilitates the learning of a new graph that reflects the inherent structure in new feature subspace. We employ Optimal Transport theory to address the non-differentiability issue of learning $ k $-NN graphs in neural networks, which theoretically makes our method applicable to other graph neural networks for dynamic graph learning. Furthermore, the proposed framework is interpretable, since all modules are designed algorithmically. We validate the effectiveness of our model with extensive experiments on both synthetic and real-world datasets.

Sharpness-Aware Minimization (SAM) is an optimizer that takes a descent step based on the gradient at a perturbation $y_t = x_t + \rho \frac{\nabla f(x_t)}{\lVert \nabla f(x_t) \rVert}$ of the current point $x_t$. Existing studies prove convergence of SAM for smooth functions, but they do so by assuming decaying perturbation size $\rho$ and/or no gradient normalization in $y_t$, which is detached from practice. To address this gap, we study deterministic/stochastic versions of SAM with practical configurations (i.e., constant $\rho$ and gradient normalization in $y_t$) and explore their convergence properties on smooth functions with (non)convexity assumptions. Perhaps surprisingly, in many scenarios, we find out that SAM has limited capability to converge to global minima or stationary points. For smooth strongly convex functions, we show that while deterministic SAM enjoys tight global convergence rates of $\tilde \Theta(\frac{1}{T^2})$, the convergence bound of stochastic SAM suffers an inevitable additive term $\mathcal O(\rho^2)$, indicating convergence only up to neighborhoods of optima. In fact, such $\mathcal O(\rho^2)$ factors arise for stochastic SAM in all the settings we consider, and also for deterministic SAM in nonconvex cases; importantly, we prove by examples that such terms are unavoidable. Our results highlight vastly different characteristics of SAM with vs. without decaying perturbation size or gradient normalization, and suggest that the intuitions gained from one version may not apply to the other.

Recent advancements in masked image modeling (MIM) have made it a prevailing framework for self-supervised visual representation learning. The MIM pretrained models, like most deep neural network methods, remain vulnerable to adversarial attacks, limiting their practical application, and this issue has received little research attention. In this paper, we investigate how this powerful self-supervised learning paradigm can provide adversarial robustness to downstream classifiers. During the exploration, we find that noisy image modeling (NIM), a simple variant of MIM that adopts denoising as the pre-text task, reconstructs noisy images surprisingly well despite severe corruption. Motivated by this observation, we propose an adversarial defense method, referred to as De^3, by exploiting the pretrained decoder for denoising. Through De^3, NIM is able to enhance adversarial robustness beyond providing pretrained features. Furthermore, we incorporate a simple modification, sampling the noise scale hyperparameter from random distributions, and enable the defense to achieve a better and tunable trade-off between accuracy and robustness. Experimental results demonstrate that, in terms of adversarial robustness, NIM is superior to MIM thanks to its effective denoising capability. Moreover, the defense provided by NIM achieves performance on par with adversarial training while offering the extra tunability advantage. Source code and models are available at https://github.com/youzunzhi/NIM-AdvDef.

Existing private synthetic data generation algorithms are agnostic to downstream tasks. However, end users may have specific requirements that the synthetic data must satisfy. Failure to meet these requirements could significantly reduce the utility of the data for downstream use. We introduce a post-processing technique that improves the utility of the synthetic data with respect to measures selected by the end user, while preserving strong privacy guarantees and dataset quality. Our technique involves resampling from the synthetic data to filter out samples that do not meet the selected utility measures, using an efficient stochastic first-order algorithm to find optimal resampling weights. Through comprehensive numerical experiments, we demonstrate that our approach consistently improves the utility of synthetic data across multiple benchmark datasets and state-of-the-art synthetic data generation algorithms.

We present a method to formulate algorithm discovery as program search, and apply it to discover optimization algorithms for deep neural network training. We leverage efficient search techniques to explore an infinite and sparse program space. To bridge the large generalization gap between proxy and target tasks, we also introduce program selection and simplification strategies. Our method discovers a simple and effective optimization algorithm, $\textbf{Lion}$ ($\textit{Evo$\textbf{L}$ved S$\textbf{i}$gn M$\textbf{o}$me$\textbf{n}$tum}$). It is more memory-efficient than Adam as it only keeps track of the momentum. Different from adaptive optimizers, its update has the same magnitude for each parameter calculated through the sign operation. We compare Lion with widely used optimizers, such as Adam and Adafactor, for training a variety of models on different tasks. On image classification, Lion boosts the accuracy of ViT by up to 2\% on ImageNet and saves up to 5x the pre-training compute on JFT. On vision-language contrastive learning, we achieve 88.3\% $\textit{zero-shot}$ and 91.1\% $\textit{fine-tuning}$ accuracy on ImageNet, surpassing the previous best results by 2\% and 0.1\%, respectively. On diffusion models, Lion outperforms Adam by achieving a better FID score and reducing the training compute by up to 2.3x. For autoregressive, masked language modeling, and fine-tuning, Lion exhibits a similar or better performance compared to Adam. Our analysis of Lion reveals that its performance gain grows with the training batch size. It also requires a smaller learning rate than Adam due to the larger norm of the update produced by the sign function. Additionally, we examine the limitations of Lion and identify scenarios where its improvements are small or not statistically significant.

In recent years, significant attention in deep learning theory has been devoted to analyzing when models that interpolate their training data can still generalize well to unseen examples. Many insights have been gained from studying models with multiple layers of Gaussian random features, for which one can compute precise generalization asymptotics. However, few works have considered the effect of weight anisotropy; most assume that the random features are generated using independent and identically distributed Gaussian weights, and allow only for structure in the input data. Here, we use the replica trick from statistical physics to derive learning curves for models with many layers of structured Gaussian features. We show that allowing correlations between the rows of the first layer of features can aid generalization, while structure in later layers is generally detrimental. Our results shed light on how weight structure affects generalization in a simple class of solvable models.

Recent progress in Quality Diversity Reinforcement Learning (QD-RL) has enabled learning a collection of behaviorally diverse, high performing policies. However, these methods typically involve storing thousands of policies, which results in high space-complexity and poor scaling to additional behaviors. Condensing the archive into a single model while retaining the performance and coverage of the original collection of policies has proved challenging. In this work, we propose using diffusion models to distill the archive into a single generative model over policy parameters. We show that our method achieves a compression ratio of 13x while recovering 98% of the original rewards and 89% of the original humanoid archive coverage. Further, the conditioning mechanism of diffusion models allows for flexibly selecting and sequencing behaviors, including using language. Project website: https://sites.google.com/view/policydiffusion/home.

Uncertainty quantification is crucial for the deployment of image restoration models in safety-critical domains, like autonomous driving and biological imaging. To date, methods for uncertainty visualization have mainly focused on per-pixel estimates. Yet, a heatmap of per-pixel variances is typically of little practical use, as it does not capture the strong correlations between pixels. A more natural measure of uncertainty corresponds to the variances along the principal components (PCs) of the posterior distribution. Theoretically, the PCs can be computed by applying PCA on samples generated from a conditional generative model for the input image. However, this requires generating a very large number of samples at test time, which is painfully slow with the current state-of-the-art (diffusion) models. In this work, we present a method for predicting the PCs of the posterior distribution for any input image, in a single forward pass of a neural network. Our method can either wrap around a pre-trained model that was trained to minimize the mean square error (MSE), or can be trained from scratch to output both a predicted image and the posterior PCs. We showcase our method on multiple inverse problems in imaging, including denoising, inpainting, super-resolution, and biological image-to-image translation. Our method reliably conveys instance-adaptive uncertainty directions, achieving uncertainty quantification comparable with posterior samplers while being orders of magnitude faster. Code and examples are available on our [webpage](https://eliasnehme.github.io/NPPC/).

Regret Matching$^+$ (RM$^+$) and its variants are important algorithms for solving large-scale games. However, a theoretical understanding of their success in practice is still a mystery. Moreover, recent advances on fast convergence in games are limited to no-regret algorithms such as online mirror descent, which satisfy stability. In this paper, we first give counterexamples showing that RM+ and its predictive version can be unstable, which might cause other players to suffer large regret. We then provide two fixes: restarting and chopping off the positive orthant that RM$^+$ works in. We show that these fixes are sufficient to get $O(T^{1/4})$ individual regret and $O(1)$ social regret in normal-form games via RM$^+$ with predictions. We also apply our stabilizing techniques to clairvoyant updates in the uncoupled learning setting for RM$^+$ and prove desirable results akin to recent works for Clairvoyant online mirror descent. Our experiments show the advantages of our algorithms over vanilla RM$^+$-based algorithms in matrix and extensive-form games.