ICML 2024 论文列表

In this paper, we focus on the problem of conformal prediction with conditional guarantees. Prior work has shown that it is impossible to construct nontrivial prediction sets with full conditional coverage guarantees. A wealth of research has considered relaxations of full conditional guarantees, relying on some *predefined* uncertainty structures. Departing from this line of thinking, we propose Partition Learning Conformal Prediction (PLCP), a framework to improve conditional validity of prediction sets through *learning* uncertainty-guided features from the calibration data. We implement PLCP efficiently with alternating gradient descent, utilizing off-the-shelf machine learning models. We further analyze PLCP theoretically and provide conditional guarantees for infinite and finite sample sizes. Finally, our experimental results over four real-world and synthetic datasets show the superior performance of PLCP compared to state-of-the-art methods in terms of coverage and length in both classification and regression scenarios.

Actor-critic (AC) is a powerful method for learning an optimal policy in reinforcement learning, where the critic uses algorithms, e.g., temporal difference (TD) learning with function approximation, to evaluate the current policy and the actor updates the policy along an approximate gradient direction using information from the critic. This paper provides the *tightest* non-asymptotic convergence bounds for both the AC and natural AC (NAC) algorithms. Specifically, existing studies show that AC converges to an $\epsilon+\varepsilon_{\text{critic}}$ neighborhood of stationary points with the best known sample complexity of $\mathcal{O}(\epsilon^{-2})$ (up to a log factor), and NAC converges to an $\epsilon+\varepsilon_{\text{critic}}+\sqrt{\varepsilon_{\text{actor}}}$ neighborhood of the global optimum with the best known sample complexity of $\mathcal{O}(\epsilon^{-3})$, where $\varepsilon_{\text{critic}}$ is the approximation error of the critic and $\varepsilon_{\text{actor}}$ is the approximation error induced by the insufficient expressive power of the parameterized policy class. This paper analyzes the convergence of both AC and NAC algorithms with compatible function approximation. Our analysis eliminates the term $\varepsilon_{\text{critic}}$ from the error bounds while still achieving the best known sample complexities. Moreover, we focus on the challenging single-loop setting with a single Markovian sample trajectory. Our major technical novelty lies in analyzing the stochastic bias due to policy-dependent and time-varying compatible function approximation in the critic, and handling the non-ergodicity of the MDP due to the single Markovian sample trajectory. Numerical results are also provided in the appendix.

We study the capabilities of the transformer architecture with varying depth. Specifically, we designed a novel set of sequence learning tasks to systematically evaluate and comprehend how the depth of transformer affects its ability to perform memorization, reasoning, generalization, and contextual generalization. We show a transformer with only one attention layer can excel in memorization but falls short in other tasks. Then, we show that exhibiting reasoning and generalization ability requires the transformer to have at least two attention layers, while context generalization ability may necessitate three attention layers. Additionally, we identify a class of simple operations that a single attention layer can execute, and show that the complex tasks can be approached as the combinations of these simple operations and thus can be resolved by stacking multiple attention layers. This sheds light on studying more practical and complex tasks beyond our design. Numerical experiments corroborate our theoretical findings.

A common method to study deep learning systems is to use simplified model representations—for example, using singular value decomposition to visualize the model’s hidden states in a lower dimensional space. This approach assumes that the results of these simplifications are faithful to the original model. Here, we illustrate an important caveat to this assumption: even if the simplified representations can accurately approximate the full model on the training set, they may fail to accurately capture the model’s behavior out of distribution. We illustrate this by training Transformer models on controlled datasets with systematic generalization splits, including the Dyck balanced-parenthesis languages and a code completion task. We simplify these models using tools like dimensionality reduction and clustering, and then explicitly test how these simplified proxies match the behavior of the original model. We find consistent generalization gaps: cases in which the simplified proxies are more faithful to the original model on the in-distribution evaluations and less faithful on various tests of systematic generalization. This includes cases where the original model generalizes systematically but the simplified proxies fail, and cases where the simplified proxies generalize better. Together, our results raise questions about the extent to which mechanistic interpretations derived using tools like SVD can reliably predict what a model will do in novel situations.

Interpretable policy learning seeks to estimate intelligible decision policies from observed actions; however, existing models force a tradeoff between accuracy and interpretability, limiting data-driven interpretations of human decision-making processes. Fundamentally, existing approaches are burdened by this tradeoff because they represent the underlying decision process as a universal policy, when in fact human decisions are dynamic and can change drastically under different contexts. Thus, we develop Contextualized Policy Recovery (CPR), which re-frames the problem of modeling complex decision processes as a multi-task learning problem, where each context poses a unique task and complex decision policies can be constructed piece-wise from many simple context-specific policies. CPR models each context-specific policy as a linear map, and generates new policy models _on-demand_ as contexts are updated with new observations. We provide two flavors of the CPR framework: one focusing on exact local interpretability, and one retaining full global interpretability. We assess CPR through studies on simulated and real data, achieving state-of-the-art performance on predicting antibiotic prescription in intensive care units ($+22$% AUROC vs. previous SOTA) and predicting MRI prescription for Alzheimer's patients ($+7.7$% AUROC vs. previous SOTA). With this improvement, CPR closes the accuracy gap between interpretable and black-box methods, allowing high-resolution exploration and analysis of context-specific decision models.

Deep neural networks (DNNs) are vulnerable to backdoor attacks, where adversaries can maliciously trigger model misclassifications by implanting a hidden backdoor during model training. This paper proposes a simple yet effective input-level backdoor detection (dubbed IBD-PSC) as a `firewall' to filter out malicious testing images. Our method is motivated by an intriguing phenomenon, i.e., parameter-oriented scaling consistency (PSC), where the prediction confidences of poisoned samples are significantly more consistent than those of benign ones when amplifying model parameters. In particular, we provide theoretical analysis to safeguard the foundations of the PSC phenomenon. We also design an adaptive method to select BN layers to scale up for effective detection. Extensive experiments are conducted on benchmark datasets, verifying the effectiveness and efficiency of our IBD-PSC method and its resistance to adaptive attacks. Codes are available at https://github.com/THUYimingLi/BackdoorBox.

The current paradigm of training deep neural networks for classification tasks includes minimizing the empirical risk, pushing the training loss value towards zero even after the training classification error has vanished. In this terminal phase of training, it has been observed that the last-layer features collapse to their class-means and these class-means converge to the vertices of a simplex Equiangular Tight Frame (ETF). This phenomenon is termed as Neural Collapse ($\mathcal{NC}$). However, this characterization only holds in class-balanced datasets where every class has the same number of training samples. When the training dataset is class-imbalanced, some $\mathcal{NC}$ properties will no longer hold true, for example, the geometry of class-means will skew away from the simplex ETF. In this paper, we generalize $\mathcal{NC}$ to imbalanced regime for cross-entropy loss under the unconstrained ReLU features model. We demonstrate that while the within-class features collapse property still holds in this setting, the class-means will converge to a structure consisting of orthogonal vectors with lengths dependent on the number of training samples. Furthermore, we find that the classifier weights (i.e., the last-layer linear classifier) are aligned to the scaled and centered class-means, with scaling factors dependent on the number of training samples of each class. This generalizes $\mathcal{NC}$ in the class-balanced setting. We empirically validate our results through experiments on practical architectures and dataset.

Implicit-depth neural networks have grown as powerful alternatives to traditional networks in various applications in recent years. However, these models often lack guarantees of existence and uniqueness, raising stability, performance, and reproducibility issues. In this paper, we present a new analysis of the existence and uniqueness of fixed points for implicit-depth neural networks based on the concept of subhomogeneous operators and the nonlinear Perron-Frobenius theory. Compared to previous similar analyses, our theory allows for weaker assumptions on the parameter matrices, thus yielding a more flexible framework for well-defined implicit networks. We illustrate the performance of the resulting subhomogeneous networks on feedforward, convolutional, and graph neural network examples

Attribution methods shed light on the explainability of data-driven approaches such as deep learning models by uncovering the most influential features in a to-be-explained decision. While determining feature attributions via gradients delivers promising results, the internal access required for acquiring gradients can be impractical under safety concerns, thus limiting the applicability of gradient-based approaches. In response to such limited flexibility, this paper presents GEEX (gradient-estimation-based explanation), a method that produces gradient-like explanations through only query-level access. The proposed approach holds a set of fundamental properties for attribution methods, which are mathematically rigorously proved, ensuring the quality of its explanations. In addition to the theoretical analysis, with a focus on image data, the experimental results empirically demonstrate the superiority of the proposed method over state-of-the-art black-box methods and its competitive performance compared to methods with full access.

The ability to efficiently explore high-dimensional state spaces is essential for the practical success of deep Reinforcement Learning (RL). This paper introduces a new exploration technique called Random Latent Exploration (RLE), that combines the strengths of exploration bonuses and randomized value functions (two popular approaches for effective exploration in deep RL). RLE leverages the idea of perturbing rewards by adding structured random rewards to the original task rewards in certain (random) states of the environment, to encourage the agent to explore the environment during training. RLE is straightforward to implement and performs well in practice. To demonstrate the practical effectiveness of RLE, we evaluate it on the challenging Atari and IsaacGym benchmarks and show that RLE exhibits higher overall scores across all the tasks than other approaches, including action-noise and randomized value function exploration.

Recently, extensive studies in Reinforcement Learning have been carried out on the ability of transformers to adapt in-context to various environments and tasks. Current in-context RL methods are limited by their strict requirements for data, which needs to be generated by RL agents or labeled with actions from an optimal policy. In order to address this prevalent problem, we propose AD$^\varepsilon$, a new data acquisition approach that enables in-context Reinforcement Learning from noise-induced curriculum. We show that it is viable to construct a synthetic noise injection curriculum which helps to obtain learning histories. Moreover, we experimentally demonstrate that it is possible to alleviate the need for generation using optimal policies, with in-context RL still able to outperform the best suboptimal policy in a learning dataset by a 2x margin.

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such as invariance and equivariance to coordinate rotation and translation. While numerous deep learning approaches have been developed to learn molecular representations under these constraints, most of them are built upon heuristic and costly modules. We argue that there is a strong need for a general and flexible framework for learning both invariant and equivariant features. In this work, we introduce a novel Transformer-based molecular model called GeoMFormer to achieve this goal. Using the standard Transformer modules, two separate streams are developed to maintain and learn invariant and equivariant representations. Carefully designed _cross-attention_ modules bridge the two streams, allowing information fusion and enhancing geometric modeling in each stream. As a general and flexible architecture, we show that many previous architectures can be viewed as special instantiations of GeoMFormer. Extensive experiments are conducted to demonstrate the power of GeoMFormer. All empirical results show that GeoMFormer achieves strong performance on both invariant and equivariant tasks of different types and scales. Code and models will be made publicly available at https://github.com/c-tl/GeoMFormer.

Existing work in scientific machine learning (SciML) has shown that data-driven learning of solution operators can provide a fast approximate alternative to classical numerical partial differential equation (PDE) solvers. Of these, Neural Operators (NOs) have emerged as particularly promising. We observe that several uncertainty quantification (UQ) methods for NOs fail for test inputs that are even moderately out-of-domain (OOD), even when the model approximates the solution well for in-domain tasks. To address this limitation, we show that ensembling several NOs can identify high-error regions and provide good uncertainty estimates that are well-correlated with prediction errors. Based on this, we propose a cost-effective alternative, DiverseNO, that mimics the properties of the ensemble by encouraging diverse predictions from its multiple heads in the last feed-forward layer. We then introduce Operator-ProbConserv, a method that uses these well-calibrated UQ estimates within the ProbConserv framework to update the model. Our empirical results show that Operator-ProbConserv enhances OOD model performance for a variety of challenging PDE problems and satisfies physical constraints such as conservation laws.

The success of AI assistants based on Language Models (LLMs) hinges on Reinforcement Learning from Human Feedback (RLHF) to comprehend and align with user intentions. However, traditional alignment algorithms, such as PPO, are hampered by complex annotation and training requirements. This reliance limits the applicability of RLHF and hinders the development of professional assistants tailored to diverse human preferences. In this work, we introduce *Linear Alignment*, a novel algorithm that aligns language models with human preferences in one single inference step, eliminating the reliance on data annotation and model training. Linear alignment incorporates a new parameterization for policy optimization under divergence constraints, which enables the extraction of optimal policy in a closed-form manner and facilitates the direct estimation of the aligned response. Extensive experiments on both general and personalized preference datasets demonstrate that linear alignment significantly enhances the performance and efficiency of LLM alignment across diverse scenarios.

Privacy, data quality, and data sharing concerns pose a key limitation for tabular data applications. While generating synthetic data resembling the original distribution addresses some of these issues, most applications would benefit from additional customization on the generated data. However, existing synthetic data approaches are limited to particular constraints, e.g., differential privacy (DP) or fairness. In this work, we introduce CuTS, the first customizable synthetic tabular data generation framework. Customization in CuTS is achieved via declarative statistical and logical expressions, supporting a wide range of requirements (e.g., DP or fairness, among others). To ensure high synthetic data quality in the presence of custom specifications, CuTS is pre-trained on the original dataset and fine-tuned on a differentiable loss automatically derived from the provided specifications using novel relaxations. We evaluate CuTS over four datasets and on numerous custom specifications, outperforming state-of-the-art specialized approaches on several tasks while being more general. In particular, at the same fairness level, we achieve 2.3% higher downstream accuracy than the state-of-the-art in fair synthetic data generation on the Adult dataset.

Second-order methods such as KFAC can be useful for neural net training. However, they are often memory-inefficient since their preconditioning Kronecker factors are dense, and numerically unstable in low precision as they require matrix inversion or decomposition. These limitations render such methods unpopular for modern mixed-precision training. We address them by (i) formulating an inverse-free KFAC update and (ii) imposing structures in the Kronecker factors, resulting in structured inverse-free natural gradient descent (SINGD). On modern neural networks, we show that SINGD is memory-efficient and numerically robust, in contrast to KFAC, and often outperforms AdamW even in half precision. Our work closes a gap between first- and second-order methods in modern low-precision training.

Data-driven weather forecasting models are advancing rapidly, yet they rely on initial states (i.e., analysis states) typically produced by traditional data assimilation algorithms. Four-dimensional variational assimilation (4DVar) is one of the most widely adopted data assimilation algorithms in numerical weather prediction centers; it is accurate but computationally expensive. In this paper, we aim to couple the AI forecasting model, FengWu, with 4DVar to build a self-contained data-driven global weather forecasting framework, FengWu-4DVar. To achieve this, we propose an *AI-embedded* 4DVar algorithm that includes three components: (1) a 4DVar objective function embedded with the FengWu forecasting model and its error representation to enhance efficiency and accuracy; (2) a spherical-harmonic-transform-based (SHT-based) approximation strategy for capturing the horizontal correlation of background error; and (3) an auto-differentiation (AD) scheme for determining the optimal analysis fields. Experimental results show that under the ERA5 simulated observational data with varying proportions and noise levels, FengWu-4DVar can generate accurate analysis fields; remarkably, it has achieved stable self-contained global weather forecasts for an entire year for the first time, demonstrating its potential for real-world applications. Additionally, our framework is approximately 100 times faster than the traditional 4DVar algorithm under similar experimental conditions, highlighting its significant computational efficiency.

We investigate the accuracy of prediction in deterministic learning dynamics of zero-sum games with random initializations, specifically focusing on observer uncertainty and its relationship to the evolution of covariances. Zero-sum games are a prominent field of interest in machine learning due to their various applications. Concurrently, the accuracy of prediction in dynamical systems from mechanics has long been a classic subject of investigation since the discovery of the Heisenberg Uncertainty Principle. This principle employs covariance and standard deviation of particle states to measure prediction accuracy. In this study, we bring these two approaches together to analyze the Follow-the-Regularized-Leader (FTRL) algorithm in two-player zero-sum games. We provide growth rates of covariance information for continuous-time FTRL, as well as its two canonical discretization methods (Euler and Symplectic). A Heisenberg-type inequality is established for FTRL. Our analysis and experiments also show that employing Symplectic discretization enhances the accuracy of prediction in learning dynamics.

Slicing distribution selection has been used as an effective technique to improve the performance of parameter estimators based on minimizing sliced Wasserstein distance in applications. Previous works either utilize expensive optimization to select the slicing distribution or use slicing distributions that require expensive sampling methods. In this work, we propose an optimization-free slicing distribution that provides a fast sampling for the Monte Carlo estimation of expectation. In particular, we introduce the random-path projecting direction (RPD) which is constructed by leveraging the normalized difference between two random vectors following the two input measures. From the RPD, we derive the random-path slicing distribution (RPSD) and two variants of sliced Wasserstein, i.e., the Random-Path Projection Sliced Wasserstein (RPSW) and the Importance Weighted Random-Path Projection Sliced Wasserstein (IWRPSW). We then discuss the topological, statistical, and computational properties of RPSW and IWRPSW. Finally, we showcase the favorable performance of RPSW and IWRPSW in gradient flow and the training of denoising diffusion generative models on images.