ICML 2024 论文列表

Fair decision making has largely been studied with respect to a single decision. Here we investigate the notion of fairness in the context of sequential decision making where multiple stakeholders can be affected by the outcomes of decisions. We observe that fairness often depends on the history of the sequential decision-making process, and in this sense that it is inherently non-Markovian. We further observe that fairness often needs to be assessed at time points *within* the process, not just at the end of the process. To advance our understanding of this class of fairness problems, we explore the notion of non-Markovian fairness in the context of sequential decision making. We identify properties of non-Markovian fairness, including notions of long-term, anytime, periodic, and bounded fairness. We explore the interplay between non-Markovian fairness and memory and how memory can support construction of fair policies. Finally, we introduce the FairQCM algorithm, which can automatically augment its training data to improve sample efficiency in the synthesis of fair policies via reinforcement learning.

Steerable convolutional neural networks (SCNNs) enhance task performance by modelling geometric symmetries through equivariance constraints on weights. Yet, unknown or varying symmetries can lead to overconstrained weights and decreased performance. To address this, this paper introduces a probabilistic method to learn the degree of equivariance in SCNNs. We parameterise the degree of equivariance as a likelihood distribution over the transformation group using Fourier coefficients, offering the option to model layer-wise and shared equivariance. These likelihood distributions are regularised to ensure an interpretable degree of equivariance across the network. Advantages include the applicability to many types of equivariant networks through the flexible framework of SCNNs and the ability to learn equivariance with respect to any subgroup of any compact group without requiring additional layers. Our experiments reveal competitive performance on datasets with mixed symmetries, with learnt likelihood distributions that are representative of the underlying degree of equivariance.

We present the E-UC$^3$RL algorithm for regret minimization in Stochastic Contextual Markov Decision Processes (CMDPs). The algorithm operates under the minimal assumptions of realizable function class and access to *offline* least squares and log loss regression oracles. Our algorithm is efficient (assuming efficient offline regression oracles) and enjoys a regret guarantee of $ \widetilde{O}(H^3 \sqrt{T |S| |A|d_{\mathrm{E}}(\mathcal{P}) \log (|\mathcal{F}| |\mathcal{P}|/ \delta) )}) $ , with $T$ being the number of episodes, $S$ the state space, $A$ the action space, $H$ the horizon, $\mathcal{P}$ and $\mathcal{F}$ are finite function classes used to approximate the context-dependent dynamics and rewards, respectively, and $d_{\mathrm{E}}(\mathcal{P})$ is the Eluder dimension of $\mathcal{P}$ w.r.t the Hellinger distance. To the best of our knowledge, our algorithm is the first efficient and rate-optimal regret minimization algorithm for CMDPs that operates under the general offline function approximation setting. In addition, we extend the Eluder dimension to general bounded metrics which may be of independent interest.

Deep neural networks based on linear RNNs interleaved with position-wise MLPs are gaining traction as competitive approaches for sequence modeling. Examples of such architectures include state-space models (SSMs) like S4, LRU, and Mamba: recently proposed models that achieve promising performance on text, genetics, and other data that require long-range reasoning. Despite experimental evidence highlighting these architectures' effectiveness and computational efficiency, their expressive power remains relatively unexplored, especially in connection to specific choices crucial in practice - e.g., carefully designed initialization distribution and potential use of complex numbers. In this paper, we show that combining MLPs with both real or complex linear diagonal recurrences leads to arbitrarily precise approximation of regular causal sequence-to-sequence maps. At the heart of our proof, we rely on a separation of concerns: the linear RNN provides a lossless encoding of the input sequence, and the MLP performs non-linear processing on this encoding. While we show that real diagonal linear recurrences are enough to achieve universality in this architecture, we prove that employing complex eigenvalues near unit disk - i.e., empirically the most successful strategy in S4 - greatly helps the RNN in storing information. We connect this finding with the vanishing gradient issue and provide experiments supporting our claims.

We leverage multilevel Monte Carlo (MLMC) to improve the performance of multi-step look- ahead Bayesian optimization (BO) methods that involve nested expectations and maximizations. Often these expectations must be computed by Monte Carlo (MC). The complexity rate of naive MC degrades for nested operations, whereas MLMC is capable of achieving the canonical MC convergence rate for this type of problem, independently of dimension and without any smoothness assumptions. Our theoretical study focuses on the approximation improvements for two- and three-step look-ahead acquisition functions, but, as we discuss, the approach is generalizable in various ways, including beyond the context of BO. Our findings are verified numerically and the benefits of MLMC for BO are illustrated on several benchmark examples. Code is available at https://github.com/Shangda-Yang/MLMCBO.

We revisit the objective perturbations framework for differential privacy where noise is added to the input $A\in \mathcal{S}$ and the result is then projected back to the space of admissible datasets $\mathcal{S}$. Through this framework, we first design novel efficient algorithms to privately release pair-wise cosine similarities. Second, we derive a novel algorithm to compute $k$-way marginal queries over $n$ features. Prior work could achieve comparable guarantees only for $k$ even. Furthermore, we extend our results to $t$-sparse datasets, where our efficient algorithms yields novel, stronger guarantees whenever $t\le n^{5/6}/\log n.$ Finally, we provide a theoretical perspective on why *fast* input perturbation algorithms works well in practice. The key technical ingredients behind our results are tight sum-of-squares certificates upper bounding the Gaussian complexity of sets of solutions.

Contrary to traditional deterministic notions of algorithmic fairness, this paper argues that fairly allocating scarce resources using machine learning often requires randomness. We address why, when, and how to randomize by offering a set of stochastic procedures that more adequately account for all of the claims individuals have to allocations of social goods or opportunities and effectively balances their interests.

Ordinary differential equations (ODEs) are widely used to describe dynamical systems in science, but identifying parameters that explain experimental measurements is challenging. In particular, although ODEs are differentiable and would allow for gradient-based parameter optimization, the nonlinear dynamics of ODEs often lead to many local minima and extreme sensitivity to initial conditions. We therefore propose diffusion tempering, a novel regularization technique for probabilistic numerical methods which improves convergence of gradient-based parameter optimization in ODEs. By iteratively reducing a noise parameter of the probabilistic integrator, the proposed method converges more reliably to the true parameters. We demonstrate that our method is effective for dynamical systems of different complexity and show that it obtains reliable parameter estimates for a Hodgkin--Huxley model with a practically relevant number of parameters.

Estimating mutual correlations between random variables or data streams is essential for intelligent behavior and decision-making. As a fundamental quantity for measuring statistical relationships, mutual information has been extensively studied and utilized for its generality and equitability. However, existing methods often lack the efficiency needed for real-time applications, such as test-time optimization of a neural network, or the differentiability required for end-to-end learning, like histograms. We introduce a neural network called InfoNet, which directly outputs mutual information estimations of data streams by leveraging the attention mechanism and the computational efficiency of deep learning infrastructures. By maximizing a dual formulation of mutual information through large-scale simulated training, our approach circumvents time-consuming test-time optimization and offers generalization ability. We evaluate the effectiveness and generalization of our proposed mutual information estimation scheme on various families of distributions and applications. Our results demonstrate that InfoNet and its training process provide a graceful efficiency-accuracy trade-off and order-preserving properties. We will make the code and models available as a comprehensive toolbox to facilitate studies in different fields requiring real-time mutual information estimation.

We provide generalization bounds for matrix completion with Schatten $p$ quasi-norm constraints, which is equivalent to deep matrix factorization with Frobenius constraints. In the uniform sampling regime, the sample complexity scales like $\widetilde{O}\left( rn\right)$ where $n$ is the size of the matrix and $r$ is a constraint of the same order as the ground truth rank in the isotropic case. In the distribution-free setting, the bounds scale as $\widetilde{O}\left(r^{1-\frac{p}{2}}n^{1+\frac{p}{2}}\right)$, which reduces to the familiar $\sqrt{r}n^{\frac{3}{2}}$ for $p=1$. Furthermore, we provide an analogue of the weighted trace norm for this setting which brings the sample complexity down to $\widetilde{O}(nr)$ in all cases. We then present a non-linear model, Functionally Rescaled Matrix Completion (FRMC) which applies a single trainable function from $\mathbb{R}\rightarrow \mathbb{R}$ to each entry of a latent matrix, and prove that this adds only negligible terms of the overall sample complexity, whilst experiments demonstrate that this simple model improvement already leads to significant gains on real data. We also provide extensions of our results to various neural architectures, thereby providing the first comprehensive uniform convergence PAC analysis of neural network matrix completion.

Learning-based neural-network (NN) control policies have shown impressive empirical performance in a wide range of tasks in robotics and control. However, formal (Lyapunov) stability guarantees over the region-of-attraction (ROA) for NN controllers with nonlinear dynamical systems are challenging to obtain, and most existing approaches rely on expensive solvers for sums-of-squares (SOS), mixed-integer programming (MIP), or satisfiability modulo theories (SMT). In this paper, we demonstrate a new framework for learning NN controllers together with Lyapunov certificates using fast empirical falsification and strategic regularizations. We propose a novel formulation that defines a larger verifiable region-of-attraction (ROA) than shown in the literature, and refines the conventional restrictive constraints on Lyapunov derivatives to focus only on certifiable ROAs. The Lyapunov condition is rigorously verified post-hoc using branch-and-bound with scalable linear bound propagation-based NN verification techniques. The approach is efficient and flexible, and the full training and verification procedure is accelerated on GPUs without relying on expensive solvers for SOS, MIP, nor SMT. The flexibility and efficiency of our framework allow us to demonstrate Lyapunov-stable output feedback control with synthesized NN-based controllers and NN-based observers with formal stability guarantees, for the first time in literature.

This paper proposes a step toward approximate Bayesian inference in on-policy actor-critic deep reinforcement learning. It is implemented through three changes to the Asynchronous Advantage Actor-Critic (A3C) algorithm: (1) applying a ReLU function to advantage estimates, (2) spectral normalization of actor-critic weights, and (3) incorporating *dropout as a Bayesian approximation*. We prove under standard assumptions that restricting policy updates to positive advantages optimizes for value by maximizing a lower bound on the value function plus an additive term. We show that the additive term is bounded proportional to the Lipschitz constant of the value function, which offers theoretical grounding for spectral normalization of critic weights. Finally, our application of dropout corresponds to approximate Bayesian inference over both the actor and critic parameters, which enables *adaptive state-aware* exploration around the modes of the actor via Thompson sampling. We demonstrate significant improvements for median and interquartile mean metrics over A3C, PPO, SAC, and TD3 on the MuJoCo continuous control benchmark and improvement over PPO in the challenging ProcGen generalization benchmark.

It is vital to learn effective policies that can be transferred to different domains with dynamics discrepancies in reinforcement learning (RL). In this paper, we consider dynamics adaptation settings where there exists dynamics mismatch between the source domain and the target domain, and one can get access to sufficient source domain data, while can only have limited interactions with the target domain. Existing methods address this problem by learning domain classifiers, performing data filtering from a value discrepancy perspective, etc. Instead, we tackle this challenge from a decoupled representation learning perspective. We perform representation learning only in the target domain and measure the representation deviations on the transitions from the source domain, which we show can be a signal of dynamics mismatch. We also show that representation deviation upper bounds performance difference of a given policy in the source domain and target domain, which motivates us to adopt representation deviation as a reward penalty. The produced representations are not involved in either policy or value function, but only serve as a reward penalizer. We conduct extensive experiments on environments with kinematic and morphology mismatch, and the results show that our method exhibits strong performance on many tasks. Our code is publicly available at https://github.com/dmksjfl/PAR.

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and reaction energy barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

Effective resistance is a distance between vertices of a graph that is both theoretically interesting and useful in applications. We study a variant of effective resistance called the biharmonic distance. While the effective resistance measures how well-connected two vertices are, we prove several theoretical results supporting the idea that the biharmonic distance measures how important an edge is to the global topology of the graph. Our theoretical results connect the biharmonic distance to well-known measures of connectivity of a graph like its total resistance and sparsity. Based on these results, we introduce two clustering algorithms using the biharmonic distance. Finally, we introduce a further generalization of the biharmonic distance that we call the $k$-harmonic distance. We empirically study the utility of biharmonic and $k$-harmonic distance for edge centrality and graph clustering.

Learning in deep weight spaces (DWS), where neural networks process the weights of other neural networks, is an emerging research direction, with applications to 2D and 3D neural fields (INRs, NeRFs), as well as making inferences about other types of neural networks. Unfortunately, weight space models tend to suffer from substantial overfitting. We empirically analyze the reasons for this overfitting and find that a key reason is the lack of diversity in DWS datasets. While a given object can be represented by many different weight configurations, typical INR training sets fail to capture variability across INRs that represent the same object. To address this, we explore strategies for data augmentation in weight spaces and propose a MixUp method adapted for weight spaces. We demonstrate the effectiveness of these methods in two setups. In classification, they improve performance similarly to having up to 10 times more data. In self-supervised contrastive learning, they yield substantial 5-10% gains in downstream classification.

Multivariate linear regression models are broadly used to facilitate relationships between outcomes and features. However, their effectiveness is compromised by the presence of missing observations, a ubiquitous challenge in real-world applications. Considering a scenario where learners access only limited components for both outcomes and features, we develop efficient algorithms tailored for the least squares ($L_2$) and least absolute ($L_1$) loss functions, each coupled with a ridge-like and Lasso-type penalty, respectively. Moreover, we establish rigorous error bounds for all proposed algorithms. Notably, our $L_2$ loss function algorithms are probably approximately correct (PAC), distinguishing them from their $L_1$ counterparts. Extensive numerical experiments show that our approach outperforms methods that apply existing algorithms for univariate outcome individually to each coordinate of multivariate outcomes in a naive manner. Further, utilizing the $L_1$ loss function or introducing a Lasso-type penalty can enhance predictions in the presence of outliers or high dimensional features. This research contributes valuable insights into addressing the challenges posed by incomplete data.

Despite the widespread adoption of prompting, prompt tuning and prefix-tuning of transformer models, our theoretical understanding of these fine-tuning methods remains limited. A key question is whether one can arbitrarily modify the behavior of a pretrained model by prompting or prefix-tuning it. Formally, whether prompting and prefix-tuning a pretrained model can universally approximate sequence-to-sequence functions. This paper answers in the affirmative and demonstrates that much smaller pretrained models than previously thought can be universal approximators when prefixed. In fact, prefix-tuning a single attention head is sufficient to approximate any continuous function making the attention mechanism uniquely suited for universal approximation. Moreover, any sequence-to-sequence function can be approximated by prefixing a transformer with depth linear in the sequence length. Beyond these density-type results, we also offer Jackson-type bounds on the length of the prefix needed to approximate a function to a desired precision.

New capabilities in foundation models are owed in large part to massive, widely-sourced, and under-documented training data collections. Existing practices in data collection have led to challenges in tracing authenticity, verifying consent, preserving privacy, addressing representation and bias, respecting copyright, and overall developing ethical and trustworthy foundation models. In response, regulation is emphasizing the need for training data transparency to understand foundation models’ limitations. Based on a large-scale analysis of the foundation model training data landscape and existing solutions, we identify the missing infrastructure to facilitate responsible foundation model development practices. We examine the current shortcomings of common tools for tracing data authenticity, consent, and documentation, and outline how policymakers, developers, and data creators can facilitate responsible foundation model development by adopting universal data provenance standards.