ICML 2023 论文列表

A big convergence of model architectures across language, vision, speech, and multimodal is emerging. However, under the same name ''Transformers'', the above areas use different implementations for better performance, e.g., Post-LayerNorm for BERT, and Pre-LayerNorm for GPT and vision Transformers. We call for the development of Foundation Transformer for true general-purpose modeling, which serves as a go-to architecture for various tasks and modalities with guaranteed training stability. In this work, we introduce a Transformer variant, named Magneto, to fulfill the goal. Specifically, we propose Sub-LayerNorm for good expressivity, and the initialization strategy theoretically derived from DeepNet for stable scaling up. Extensive experiments demonstrate its superior performance and better stability than the de facto Transformer variants designed for various applications, including language modeling (i.e., BERT, and GPT), machine translation, vision pretraining (i.e., BEiT), speech recognition, and multimodal pretraining (i.e., BEiT-3).

Plasticity, the ability of a neural network to quickly change its predictions in response to new information, is essential for the adaptability and robustness of deep reinforcement learning systems. Deep neural networks are known to lose plasticity over the course of training even in relatively simple learning problems, but the mechanisms driving this phenomenon are still poorly understood. This paper conducts a systematic empirical analysis into plasticity loss, with the goal of understanding the phenomenon mechanistically in order to guide the future development of targeted solutions. We find that loss of plasticity is deeply connected to changes in the curvature of the loss landscape, but that it often occurs in the absence of saturated units. Based on this insight, we identify a number of parameterization and optimization design choices which enable networks to better preserve plasticity over the course of training. We validate the utility of these findings on larger-scale RL benchmarks in the Arcade Learning Environment.

We consider a class of structured fractional minimization problems, in which the numerator part of the objective is the sum of a differentiable convex function and a convex non-smooth function, while the denominator part is a convex or concave function. This problem is difficult to solve since it is non-convex. By exploiting the structure of the problem, we propose two Coordinate Descent (CD) methods for solving this problem. The proposed methods iteratively solve a one-dimensional subproblem *globally*, and they are guaranteed to converge to coordinate-wise stationary points. In the case of a convex denominator, under a weak *locally bounded non-convexity condition*, we prove that the optimality of coordinate-wise stationary point is stronger than that of the standard critical point and directional point. Under additional suitable conditions, CD methods converge Q-linearly to coordinate-wise stationary points. In the case of a concave denominator, we show that any critical point is a global minimum, and CD methods converge to the global minimum with a sublinear convergence rate. We demonstrate the applicability of the proposed methods to some machine learning and signal processing models. Our experiments on real-world data have shown that our method significantly and consistently outperforms existing methods in terms of accuracy.

In this paper, we study the implicit regularization of stochastic gradient descent (SGD) through the lens of *dynamical stability* (Wu et al., 2018). We start by revising existing stability analyses of SGD, showing how the Frobenius norm and trace of Hessian relate to different notions of stability. Notably, if a global minimum is linearly stable for SGD, then the trace of Hessian must be less than or equal to $2/\eta$, where $\eta$ denotes the learning rate. By contrast, for gradient descent (GD), the stability imposes a similar constraint but only on the largest eigenvalue of Hessian. We then turn to analyze the generalization properties of these stable minima, focusing specifically on two-layer ReLU networks and diagonal linear networks. Notably, we establish the *equivalence* between these metrics of sharpness and certain parameter norms for the two models, which allows us to show that the stable minima of SGD provably generalize well. By contrast, the stability-induced regularization of GD is provably too weak to ensure satisfactory generalization. This discrepancy provides an explanation of why SGD often generalizes better than GD. Note that the learning rate (LR) plays a pivotal role in the strength of stability-induced regularization. As the LR increases, the regularization effect becomes more pronounced, elucidating why SGD with a larger LR consistently demonstrates superior generalization capabilities. Additionally, numerical experiments are provided to support our theoretical findings.

Latent Gaussian models have a rich history in statistics and machine learning, with applications ranging from factor analysis to compressed sensing to time series analysis. The classical method for maximizing the likelihood of these models is the expectation-maximization (EM) algorithm. For problems with high-dimensional latent variables and large datasets, EM scales poorly because it needs to invert as many large covariance matrices as the number of data points. We introduce probabilistic unrolling, a method that combines Monte Carlo sampling with iterative linear solvers to circumvent matrix inversion. Our theoretical analyses reveal that unrolling and backpropagation through the iterations of the solver can accelerate gradient estimation for maximum likelihood estimation. In experiments on simulated and real data, we demonstrate that probabilistic unrolling learns latent Gaussian models up to an order of magnitude faster than gradient EM, with minimal losses in model performance.

When physical sensors are involved, such as image sensors, the uncertainty over the input data is often a major component of the output uncertainty of machine learning models. In this work, we address the problem of input uncertainty propagation through trained neural networks. We do not rely on a Gaussian distribution assumption of the output or of any intermediate layer. We propagate instead a Gaussian Mixture Model (GMM) that offers much more flexibility, using the Split&Merge algorithm. This paper's main contribution is the computation of a Wasserstein criterion to control the Gaussian splitting procedure for which theoretical guarantees of convergence on the output distribution estimates are derived. The methodology is tested against a wide range of datasets and networks. It shows robustness, and genericity and offers highly accurate output probability density function estimation while maintaining a reasonable computational cost compared with the standard Monte Carlo (MC) approach.

In this paper, we introduce a novel dIffusion language modEl pre-training framework for text generation, which we call GENIE. GENIE is a large-scale pre-trained diffusion language model that consists of an encoder and a diffusion-based decoder, which can generate text by gradually transforming a random noise sequence into a coherent text sequence. To pre-train GENIE on a large-scale language corpus, we design a new continuous paragraph denoise objective, which encourages the diffusion-decoder to reconstruct a clean text paragraph from a corrupted version, while preserving the semantic and syntactic coherence. We evaluate GENIE on four downstream text generation benchmarks, namely XSum, CNN/DailyMail, Gigaword, and CommonGen. Our experimental results show that GENIE achieves comparable performance with the state-of-the-art autoregressive models on these benchmarks, and generates more diverse text samples. The code and models of GENIE are available at https://github.com/microsoft/ProphetNet/tree/master/GENIE.

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.

Value decomposition is widely used in cooperative multi-agent reinforcement learning, however, its implicit credit assignment mechanism is not yet fully understood due to black-box networks. In this work, we study an interpretable value decomposition framework via the family of generalized additive models. We present a novel method, named Neural Attention Additive Q-learning (N$\text{A}^\text{2}$Q), providing inherent intelligibility of collaboration behavior. N$\text{A}^\text{2}$Q can explicitly factorize the optimal joint policy induced by enriching shape functions to model all possible coalition of agents into individual policies. Moreover, we construct the identity semantics to promote estimating credits together with the global state and individual value functions, where local semantic masks help us diagnose whether each agent captures the relevant-task information. Extensive experiments show that N$\text{A}^\text{2}$Q consistently achieves superior performance compared to different state-of-the-art methods on all challenging tasks, while yielding human-like interpretability.

This paper considers a novel application of deep AUC maximization (DAM) for multi-instance learning (MIL), in which a single class label is assigned to a bag of instances (e.g., multiple 2D slices of a CT scan for a patient). We address a neglected yet non-negligible computational challenge of MIL in the context of DAM, i.e., bag size is too large to be loaded into GPU memory for backpropagation, which is required by the standard pooling methods of MIL. To tackle this challenge, we propose variance-reduced stochastic pooling methods in the spirit of stochastic optimization by formulating the loss function over the pooled prediction as a multi-level compositional function. By synthesizing techniques from stochastic compositional optimization and non-convex min-max optimization, we propose a unified and provable muli-instance DAM (MIDAM) algorithm with stochastic smoothed-max pooling or stochastic attention-based pooling, which only samples a few instances for each bag to compute a stochastic gradient estimator and to update the model parameter. We establish a similar convergence rate of the proposed MIDAM algorithm as the state-of-the-art DAM algorithms. Our extensive experiments on conventional MIL datasets and medical datasets demonstrate the superiority of our MIDAM algorithm. The method is open-sourced at https://libauc.org/.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting --- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a *single target-state* pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-value pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of *multi-target-state* interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

With the introduction of data protection and privacy regulations, it has become crucial to remove the lineage of data on demand from a machine learning (ML) model. In the last few years, there have been notable developments in machine unlearning to remove the information of certain training data efficiently and effectively from ML models. In this work, we explore unlearning for the regression problem, particularly in deep learning models. Unlearning in classification and simple linear regression has been considerably investigated. However, unlearning in deep regression models largely remains an untouched problem till now. In this work, we introduce deep regression unlearning methods that generalize well and are robust to privacy attacks. We propose the Blindspot unlearning method which uses a novel weight optimization process. A randomly initialized model, partially exposed to the retain samples and a copy of the original model are used together to selectively imprint knowledge about the data that we wish to keep and scrub off the information of the data we wish to forget. We also propose a Gaussian fine tuning method for regression unlearning. The existing unlearning metrics for classification are not directly applicable to regression unlearning. Therefore, we adapt these metrics for the regression setting. We conduct regression unlearning experiments for computer vision, natural language processing and forecasting applications. Our methods show excellent performance for all these datasets across all the metrics. Source code: https://github.com/ayu987/deep-regression-unlearning

The prevalence and importance of algorithmic two-sided marketplaces has drawn attention to the issue of fairness in such settings. Algorithmic decisions are used in assigning students to schools, users to advertisers, and applicants to job interviews. These decisions should heed the preferences of individuals, and simultaneously be fair with respect to their merits (synonymous with fit, future performance, or need). Merits conditioned on observable features are always *uncertain*, a fact that is exacerbated by the widespread use of machine learning algorithms to infer merit from the observables. As our key contribution, we carefully axiomatize a notion of individual fairness in the two-sided marketplace setting which respects the uncertainty in the merits; indeed, it simultaneously recognizes uncertainty as the primary potential cause of unfairness and an approach to address it. We design a linear programming framework to find fair utility-maximizing distributions over allocations, and we show that the linear program is robust to perturbations in the estimated parameters of the uncertain merit distributions, a key property in combining the approach with machine learning techniques.

The goal of continual learning is to find a model that solves multiple learning tasks which are presented sequentially to the learner. A key challenge in this setting is that the learner may "forget" how to solve a previous task when learning a new task, a phenomenon known as catastrophic forgetting. To address this challenge, many practical methods have been proposed, including memory-based, regularization-based and expansion-based methods. However, a rigorous theoretical understanding of these methods remains elusive. This paper aims to bridge this gap between theory and practice by proposing a new continual learning framework called "Ideal Continual Learner" (ICL), which is guaranteed to avoid catastrophic forgetting by construction. We show that ICL unifies multiple well-established continual learning methods and gives new theoretical insights into the strengths and weaknesses of these methods. We also derive generalization bounds for ICL which allow us to theoretically quantify "how rehearsal affects generalization". Finally, we connect ICL to several classic subjects and research topics of modern interest, which allows us to make historical remarks and inspire future directions.

In this paper, we study risk-sensitive Reinforcement Learning (RL), focusing on the objective of Conditional Value at Risk (CVaR) with risk tolerance $\tau$. Starting with multi-arm bandits (MABs), we show the minimax CVaR regret rate is $\Omega(\sqrt{\tau^{-1}AK})$, where $A$ is the number of actions and $K$ is the number of episodes, and that it is achieved by an Upper Confidence Bound algorithm with a novel Bernstein bonus. For online RL in tabular Markov Decision Processes (MDPs), we show a minimax regret lower bound of $\Omega(\sqrt{\tau^{-1}SAK})$ (with normalized cumulative rewards), where $S$ is the number of states, and we propose a novel bonus-driven Value Iteration procedure. We show that our algorithm achieves the optimal regret of $\widetilde O(\sqrt{\tau^{-1}SAK})$ under a continuity assumption and in general attains a near-optimal regret of $\widetilde O(\tau^{-1}\sqrt{SAK})$, which is minimax-optimal for constant $\tau$. This improves on the best available bounds. By discretizing rewards appropriately, our algorithms are computationally efficient.

Fairness is essential for machine learning systems deployed in high-stake applications. Among all fairness notions, individual fairness, deriving from a consensus that `similar individuals should be treated similarly,' is a vital notion to describe fair treatment for individual cases. Previous studies typically characterize individual fairness as a prediction-invariant problem when perturbing sensitive attributes on samples, and solve it by Distributionally Robust Optimization (DRO) paradigm. However, such adversarial perturbations along a direction covering sensitive information used in DRO do not consider the inherent feature correlations or innate data constraints, therefore could mislead the model to optimize at off-manifold and unrealistic samples. In light of this drawback, in this paper, we propose to learn and generate antidote data that approximately follows the data distribution to remedy individual unfairness. These generated on-manifold antidote data can be used through a generic optimization procedure along with original training data, resulting in a pure pre-processing approach to individual unfairness, or can also fit well with the in-processing DRO paradigm. Through extensive experiments on multiple tabular datasets, we demonstrate our method resists individual unfairness at a minimal or zero cost to predictive utility compared to baselines.

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

We propose causal isotonic calibration, a novel nonparametric method for calibrating predictors of heterogeneous treatment effects. Furthermore, we introduce cross-calibration, a data-efficient variant of calibration that eliminates the need for hold-out calibration sets. Cross-calibration leverages cross-fitted predictors and generates a single calibrated predictor using all available data. Under weak conditions that do not assume monotonicity, we establish that both causal isotonic calibration and cross-calibration achieve fast doubly-robust calibration rates, as long as either the propensity score or outcome regression is estimated accurately in a suitable sense. The proposed causal isotonic calibrator can be wrapped around any black-box learning algorithm, providing robust and distribution-free calibration guarantees while preserving predictive performance.