ICML 2023 Papers

The top-$k$ operator returns a $k$-sparse vector, where the non-zero values correspond to the $k$ largest values of the input. Unfortunately, because it is a discontinuous function, it is difficult to incorporate in neural networks trained end-to-end with backpropagation. Recent works have considered differentiable relaxations, based either on regularization or perturbation techniques. However, to date, no approach is fully differentiable and sparse. In this paper, we propose new differentiable and sparse top-$k$ operators. We view the top-$k$ operator as a linear program over the permutahedron, the convex hull of permutations. We then introduce a $p$-norm regularization term to smooth out the operator, and show that its computation can be reduced to isotonic optimization. Our framework is significantly more general than the existing one and allows for example to express top-$k$ operators that select values in magnitude. On the algorithmic side, in addition to pool adjacent violator (PAV) algorithms, we propose a new GPU/TPU-friendly Dykstra algorithm to solve isotonic optimization problems. We successfully use our operators to prune weights in neural networks, to fine-tune vision transformers, and as a router in sparse mixture of experts.

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. % on the resulting performance in downstream tasks. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in kernel regimes, and highlight several insights for SSL practitioners that arise from our theory.

Mean-field theory is widely used in theoretical studies of neural networks. In this paper, we analyze the role of depth in the concentration of mean-field predictions for Gram matrices of hidden representations in deep multilayer perceptron (MLP) with batch normalization (BN) at initialization. It is postulated that the mean-field predictions suffer from layer-wise errors that amplify with depth. We demonstrate that BN avoids this error amplification with depth. When the chain of hidden representations is rapidly mixing, we establish a concentration bound for a mean-field model of Gram matrices. To our knowledge, this is the first concentration bound that does not become vacuous with depth for standard MLPs with a finite width.

Minimax-fair machine learning minimizes the error for the worst-off group. However, empirical evidence suggests that when sophisticated models are trained with standard empirical risk minimization (ERM), they often have the same performance on the worst-off group as a minimax-trained model. Our work makes this counter-intuitive observation concrete. We prove that if the hypothesis class is sufficiently expressive and the group information is recoverable from the features, ERM and minimax-fairness learning formulations indeed have the same performance on the worst-off group. We provide additional empirical evidence of how this observation holds on a wide range of datasets and hypothesis classes. Since ERM is fundamentally easier than minimax optimization, our findings have implications on the practice of fair machine learning.

Recent work on mini-batch consistency (MBC) for set functions has brought attention to the need for sequentially processing and aggregating chunks of a partitioned set while guaranteeing the same output for all partitions. However, existing constraints on MBC architectures lead to models with limited expressive power. Additionally, prior work has not addressed how to deal with large sets during training when the full set gradient is required. To address these issues, we propose a Universally MBC (UMBC) class of set functions which can be used in conjunction with arbitrary non-MBC components while still satisfying MBC, enabling a wider range of function classes to be used in MBC settings. Furthermore, we propose an efficient MBC training algorithm which gives an unbiased approximation of the full set gradient and has a constant memory overhead for any set size for both train- and test-time. We conduct extensive experiments including image completion, text classification, unsupervised clustering, and cancer detection on high-resolution images to verify the efficiency and efficacy of our scalable set encoding framework. Our code is available at github.com/jeffwillette/umbc

As the issue of robustness in AI systems becomes vital, statistical learning techniques that are reliable even in presence of partly contaminated data have to be developed. Preference data, in the form of (complete) rankings in the simplest situations, are no exception and the demand for appropriate concepts and tools is all the more pressing given that technologies fed by or producing this type of data ($\textit{e.g.}$ search engines, recommending systems) are now massively deployed. However, the lack of vector space structure for the set of rankings ($\textit{i.e.}$ the symmetric group $\mathfrak{S}_n$) and the complex nature of statistics considered in ranking data analysis make the formulation of robustness objectives in this domain challenging. In this paper, we introduce notions of robustness, together with dedicated statistical methods, for $\textit{Consensus Ranking}$ the flagship problem in ranking data analysis, aiming at summarizing a probability distribution on $\mathfrak{S}_n$ by a $\textit{median}$ ranking. Precisely, we propose specific extensions of the popular concept of *breakdown point*, tailored to consensus ranking, and address the related computational issues. Beyond the theoretical contributions, the relevance of the approach proposed is supported by an experimental study.

Selecting hyperparameters in deep learning greatly impacts its effectiveness but requires manual effort and expertise. Recent works show that Bayesian model selection with Laplace approximations can allow to optimize such hyperparameters just like standard neural network parameters using gradients and on the training data. However, estimating a single hyperparameter gradient requires a pass through the entire dataset, limiting the scalability of such algorithms. In this work, we overcome this issue by introducing lower bounds to the linearized Laplace approximation of the marginal likelihood. In contrast to previous estimators, these bounds are amenable to stochastic-gradient-based optimization and allow to trade off estimation accuracy against computational complexity. We derive them using the function-space form of the linearized Laplace, which can be estimated using the neural tangent kernel. Experimentally, we show that the estimators can significantly accelerate gradient-based hyperparameter optimization.

Current protein language models (PLMs) learn protein representations mainly based on their sequences, thereby well capturing co-evolutionary information, but they are unable to explicitly acquire protein functions, which is the end goal of protein representation learning. Fortunately, for many proteins, their textual property descriptions are available, where their various functions are also described. Motivated by this fact, we first build the ProtDescribe dataset to augment protein sequences with text descriptions of their functions and other important properties. Based on this dataset, we propose the ProtST framework to enhance Protein Sequence pre-training and understanding by biomedical Texts. During pre-training, we design three types of tasks, i.e., unimodal mask prediction, multimodal representation alignment and multimodal mask prediction, to enhance a PLM with protein property information with different granularities and, at the same time, preserve the PLM's original representation power. On downstream tasks, ProtST enables both supervised learning and zero-shot prediction. We verify the superiority of ProtST-induced PLMs over previous ones on diverse representation learning benchmarks. Under the zero-shot setting, we show the effectiveness of ProtST on zero-shot protein classification, and ProtST also enables functional protein retrieval from a large-scale database without any function annotation.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples $(\\mathbf{x},y)$ from an unknown distribution on $\\mathbb{R}^n \\times \\{\pm 1 \\}$, whose marginal distribution on $\\mathbf{x}$ is the standard Gaussian and the labels $y$ can be arbitrary, the goal is to output a hypothesis with 0-1 loss $\\mathrm{OPT}+\\epsilon$, where $\\mathrm{OPT}$ is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

In this work, we propose a novel prior learning method for advancing generalization and uncertainty estimation in deep neural networks. The key idea is to exploit scalable and structured posteriors of neural networks as informative priors with generalization guarantees. Our learned priors provide expressive probabilistic representations at large scale, like Bayesian counterparts of pre-trained models on ImageNet, and further produce non-vacuous generalization bounds. We also extend this idea to a continual learning framework, where the favorable properties of our priors are desirable. Major enablers are our technical contributions: (1) the sums-of-Kronecker-product computations, and (2) the derivations and optimizations of tractable objectives that lead to improved generalization bounds. Empirically, we exhaustively show the effectiveness of this method for uncertainty estimation and generalization.

We study Stochastic Gradient Descent with AdaGrad stepsizes: a popular adaptive (self-tuning) method for first-order stochastic optimization. Despite being well studied, existing analyses of this method suffer from various shortcomings: they either assume some knowledge of the problem parameters, impose strong global Lipschitz conditions, or fail to give bounds that hold with high probability. We provide a comprehensive analysis of this basic method without any of these limitations, in both the convex and non-convex (smooth) cases, that additionally supports a general ``affine variance'' noise model and provides sharp rates of convergence in both the low-noise and high-noise regimes.

Understanding how convolutional neural networks (CNNs) can efficiently learn high-dimensional functions remains a fundamental challenge. A popular belief is that these models harness the local and hierarchical structure of natural data such as images. Yet, we lack a quantitative understanding of how such structure affects performance, e.g., the rate of decay of the generalisation error with the number of training samples. In this paper, we study infinitely-wide deep CNNs in the kernel regime. First, we show that the spectrum of the corresponding kernel inherits the hierarchical structure of the network, and we characterise its asymptotics. Then, we use this result together with generalisation bounds to prove that deep CNNs adapt to the spatial scale of the target function. In particular, we find that if the target function depends on low-dimensional subsets of adjacent input variables, then the decay of the error is controlled by the effective dimensionality of these subsets. Conversely, if the target function depends on the full set of input variables, then the error decay is controlled by the input dimension. We conclude by computing the generalisation error of a deep CNN trained on the output of another deep CNN with randomly-initialised parameters. Interestingly, we find that, despite their hierarchical structure, the functions generated by infinitely-wide deep CNNs are too rich to be efficiently learnable in high dimension.

In this paper, we consider federated Q-learning, which aims to learn an optimal Q-function by periodically aggregating local Q-estimates trained on local data alone. Focusing on infinite-horizon tabular Markov decision processes, we provide sample complexity guarantees for both the synchronous and asynchronous variants of federated Q-learning. In both cases, our bounds exhibit a linear speedup with respect to the number of agents and sharper dependencies on other salient problem parameters. Moreover, existing approaches to federated Q-learning adopt an equally-weighted averaging of local Q-estimates, which can be highly sub-optimal in the asynchronous setting since the local trajectories can be highly heterogeneous due to different local behavior policies. Existing sample complexity scales inverse proportionally to the minimum entry of the stationary state-action occupancy distributions over all agents, requiring that every agent covers the entire state-action space. Instead, we propose a novel importance averaging algorithm, giving larger weights to more frequently visited state-action pairs. The improved sample complexity scales inverse proportionally to the minimum entry of the average stationary state-action occupancy distribution of all agents, thus only requiring the agents collectively cover the entire state-action space, unveiling the blessing of heterogeneity.

This paper introduces a novel Token-and-Duration Transducer (TDT) architecture for sequence-to-sequence tasks. TDT extends conventional RNN-Transducer architectures by jointly predicting both a token and its duration, i.e. the number of input frames covered by the emitted token. This is achieved by using a joint network with two outputs which are independently normalized to generate distributions over tokens and durations. During inference, TDT models can skip input frames guided by the predicted duration output, which makes them significantly faster than conventional Transducers which process the encoder output frame by frame. TDT models achieve both better accuracy and significantly faster inference than conventional Transducers on different sequence transduction tasks. TDT models for Speech Recognition achieve better accuracy and up to 2.82X faster inference than conventional Transducers. TDT models for Speech Translation achieve an absolute gain of over 1 BLEU on the MUST-C test compared with conventional Transducers, and its inference is 2.27X faster. In Speech Intent Classification and Slot Filling tasks, TDT models improve the intent accuracy by up to over 1% (absolute) over conventional Transducers, while running up to 1.28X faster. Our implementation of the TDT model will be open-sourced with the NeMo (https://github.com/NVIDIA/NeMo) toolkit.

In this manuscript we consider the problem of generalized linear estimation on Gaussian mixture data with labels given by a single-index model. Our first result is a sharp asymptotic expression for the test and training errors in the high-dimensional regime. Motivated by the recent stream of results on the Gaussian universality of the test and training errors in generalized linear estimation, we ask ourselves the question: "when is a single Gaussian enough to characterize the error?". Our formula allows us to give sharp answers to this question, both in the positive and negative directions. More precisely, we show that the sufficient conditions for Gaussian universality (or lack thereof) crucially depend on the alignment between the target weights and the means and covariances of the mixture clusters, which we precisely quantify. In the particular case of least-squares interpolation, we prove a strong universality property of the training error and show it follows a simple, closed-form expression. Finally, we apply our results to real datasets, clarifying some recent discussions in the literature about Gaussian universality of the errors in this context.

Sharpness of minima is a promising quantity that can correlate with generalization in deep networks and, when optimized during training, can improve generalization. However, standard sharpness is not invariant under reparametrizations of neural networks, and, to fix this, reparametrization-invariant sharpness definitions have been proposed, most prominently adaptive sharpness (Kwon et al., 2021). But does it really capture generalization in modern practical settings? We comprehensively explore this question in a detailed study of various definitions of adaptive sharpness in settings ranging from training from scratch on ImageNet and CIFAR-10 to fine-tuning CLIP on ImageNet and BERT on MNLI. We focus mostly on transformers for which little is known in terms of sharpness despite their widespread usage. Overall, we observe that sharpness does not correlate well with generalization but rather with some training parameters like the learning rate that can be positively or negatively correlated with generalization depending on the setup. Interestingly, in multiple cases, we observe a consistent negative correlation of sharpness with OOD generalization implying that sharper minima can generalize better. Finally, we illustrate on a simple model that the right sharpness measure is highly data-dependent, and that we do not understand well this aspect for realistic data distributions.

The success of deep learning is greatly attributed to stochastic gradient descent (SGD), yet it remains unclear how SGD finds well-generalized models. We demonstrate that SGD has an implicit regularization effect on the logit-weight Jacobian norm of neural networks. This regularization effect is weighted with the *impurity* of the probability output, and thus it is active in a certain phase of training. Moreover, based on these findings, we propose a novel optimization method that explicitly regularizes the Jacobian norm, which leads to similar performance as other state-of-the-art sharpness-aware optimization methods.

Due to the unsupervised nature of anomaly detection, the key to fueling deep models is finding supervisory signals. Different from current reconstruction-guided generative models and transformation-based contrastive models, we devise novel data-driven supervision for tabular data by introducing a characteristic -- scale -- as data labels. By representing varied sub-vectors of data instances, we define scale as the relationship between the dimensionality of original sub-vectors and that of representations. Scales serve as labels attached to transformed representations, thus offering ample labeled data for neural network training. This paper further proposes a scale learning-based anomaly detection method. Supervised by the learning objective of scale distribution alignment, our approach learns the ranking of representations converted from varied subspaces of each data instance. Through this proxy task, our approach models inherent regularities and patterns within data, which well describes data "normality". Abnormal degrees of testing instances are obtained by measuring whether they fit these learned patterns. Extensive experiments show that our approach leads to significant improvement over state-of-the-art generative/contrastive anomaly detection methods.

In this paper, we focus on mean-field variational Bayesian Neural Networks (BNNs) and explore the representation capacity of such BNNs by investigating which types of concepts are less likely to be encoded by the BNN. It has been observed and studied that a relatively small set of interactive concepts usually emerge in the knowledge representation of a sufficiently-trained neural network, and such concepts can faithfully explain the network output. Based on this, our study proves that compared to standard deep neural networks (DNNs), it is less likely for BNNs to encode complex concepts. Experiments verify our theoretical proofs. Note that the tendency to encode less complex concepts does not necessarily imply weak representation power, considering that complex concepts exhibit low generalization power and high adversarial vulnerability. The code is available at https://github.com/sjtu-xai-lab/BNN-concepts.