ICML 2023 论文列表

International Conference on Machine Learning

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1,865篇论文

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  • Oral
    1558.3%
  • Poster
    1,71091.7%

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Von Mises Mixture Distributions for Molecular Conformation Generation

Kirk Swanson, Jake Williams, Eric M Jonas

展开摘要

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or $\textit{conformations}$. The resulting distribution on geometries $p(x)$ is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying $\textit{modes}$ in this distribution rather than generating true $\textit{samples}$. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

Poster
Short-lived High-volume Bandits

Su Jia, Nishant Oli, Ian Anderson, Paul Duff, Andrew A Li, Ramamoorthi Ravi

展开摘要

Modern platforms leverage randomized experiments to make informed decisions from a given set of alternatives. As a particularly challenging scenario, these alternatives can potentially have (i) high volume, with thousands of new items being released each hour, and (ii) short lifetime, either due to the contents' transient nature, or some underlying non-stationarity that impels the learner to treat the same item as non-identical copies across time. We consider a multiplay bandits model. In each round a set of $k=n^\rho$ actions that will be available for $w$ rounds arrives, each of whose mean reward is drawn from a fixed known distribution. The learner selects a multiset of $n$ actions at a time. We propose an $\ell$-Layered Sieve Policy that recursively refines the action space for $\ell\leq w$ times. We show that for any given $\rho>0$, with suitable $\ell$, the policy achieves $\tilde O (n^{-\min \{\rho, \frac 12 (1+\frac 1w)^{-1}\}})$ regret. We also complement this result with an $\Omega (n^{-\min \{\rho, \frac 12\}})$ lower bound. We further validate the effectiveness of our Sieve Policy via numerical simulations and a field experiment in a large content card serving platform.

Poster
Differential Privacy has Bounded Impact on Fairness in Classification

Paul Mangold, Michaël Perrot, Aurélien Bellet, Marc Tommasi

展开摘要

We theoretically study the impact of differential privacy on fairness in classification. We prove that, given a class of models, popular group fairness measures are pointwise Lipschitz-continuous with respect to the parameters of the model. This result is a consequence of a more general statement on accuracy conditioned on an arbitrary event (such as membership to a sensitive group), which may be of independent interest. We use this Lipschitz property to prove a non-asymptotic bound showing that, as the number of samples increases, the fairness level of private models gets closer to the one of their non-private counterparts. This bound also highlights the importance of the confidence margin of a model on the disparate impact of differential privacy.

Poster
DoCoFL: Downlink Compression for Cross-Device Federated Learning

Ron Dorfman, Shay Vargaftik, Yaniv Ben-Itzhak, Kfir Yehuda Levy

展开摘要

Many compression techniques have been proposed to reduce the communication overhead of Federated Learning training procedures. However, these are typically designed for compressing model updates, which are expected to decay throughout training. As a result, such methods are inapplicable to downlink (i.e., from the parameter server to clients) compression in the cross-device setting, where heterogeneous clients *may appear only once* during training and thus must download the model parameters. Accordingly, we propose DoCoFL -- a new framework for downlink compression in the cross-device setting. Importantly, DoCoFL can be seamlessly combined with many uplink compression schemes, rendering it suitable for bi-directional compression. Through extensive evaluation, we show that DoCoFL offers significant bi-directional bandwidth reduction while achieving competitive accuracy to that of a baseline without any compression.

Poster
Linearly Constrained Bilevel Optimization: A Smoothed Implicit Gradient Approach

Prashant Khanduri, Ioannis Tsaknakis, Yihua Zhang, Jia Liu, Sijia Liu, Jiawei Zhang, Mingyi Hong

展开摘要

This work develops analysis and algorithms for solving a class of bilevel optimization problems where the lower-level (LL) problems have linear constraints. Most of the existing approaches for constrained bilevel problems rely on value function-based approximate reformulations, which suffer from issues such as non-convex and non-differentiable constraints. In contrast, in this work, we develop an implicit gradient-based approach, which is easy to implement, and is suitable for machine learning applications. We first provide an in-depth understanding of the problem, by showing that the implicit objective for such problems is in general non-differentiable. However, if we add some small (linear) perturbation to the LL objective, the resulting implicit objective becomes differentiable almost surely. This key observation opens the door for developing (deterministic and stochastic) gradient-based algorithms similar to the state-of-the-art ones for unconstrained bi-level problems. We show that when the implicit function is assumed to be strongly-convex, convex, and weakly-convex, the resulting algorithms converge with guaranteed rate. Finally, we experimentally corroborate the theoretical findings and evaluate the performance of the proposed framework on numerical and adversarial learning problems.

Poster
Cluster Explanation via Polyhedral Descriptions

Connor Lawless, Oktay Gunluk

展开摘要

This paper focuses on the cluster description problem where, given a dataset and its partition into clusters, the task is to explain the clusters. We introduce a new approach to explain clusters by constructing a polyhedron around each cluster while minimizing either the complexity of the resulting polyhedra or the number of features used in the description. We formulate the cluster description problem as an integer program and present a column generation approach to search over an exponential number of candidate half-spaces that can be used to build the polyhedra. To deal with large datasets, we introduce a novel grouping scheme that first forms smaller groups of data points and then builds the polyhedra around the grouped data, a strategy which out-performs the common approach of sub-sampling data. Compared to state of the art cluster description algorithms, our approach is able to achieve competitive interpretability with improved description accuracy.

Poster
On the Occupancy Measure of Non-Markovian Policies in Continuous MDPs

Romain Laroche, Remi Tachet des Combes

展开摘要

The state-action occupancy measure of a policy is the expected (discounted or undiscounted) number of times a state-action couple is visited in a trajectory. For decades, RL books have been reporting the occupancy equivalence between Markovian and non-Markovian policies in countable state-action spaces under mild conditions. This equivalence states that the occupancy of any non-Markovian policy can be equivalently obtained by a Markovian policy, i.e. a memoryless probability distribution, conditioned only on its current state. While expected, for technical reasons, the translation of this result to continuous state space has resisted until now. Our main contribution is to fill this gap and to provide a general measure-theoretic treatment of the problem, permitting, in particular, its extension to continuous MDPs. Furthermore, we show that when the occupancy is infinite, we may encounter some non-trivial cases where the result does not hold anymore.

Poster
The Benefits of Model-Based Generalization in Reinforcement Learning

Kenny John Young, Aditya Ramesh, Louis Kirsch, Jürgen Schmidhuber

展开摘要

Model-Based Reinforcement Learning (RL) is widely believed to have the potential to improve sample efficiency by allowing an agent to synthesize large amounts of imagined experience. Experience Replay (ER) can be considered a simple kind of model, which has proved effective at improving the stability and efficiency of deep RL. In principle, a learned parametric model could improve on ER by generalizing from real experience to augment the dataset with additional plausible experience. However, given that learned value functions can also generalize, it is not immediately obvious why model generalization should be better. Here, we provide theoretical and empirical insight into when, and how, we can expect data generated by a learned model to be useful. First, we provide a simple theorem motivating how learning a model as an intermediate step can narrow down the set of possible value functions more than learning a value function directly from data using the Bellman equation. Second, we provide an illustrative example showing empirically how a similar effect occurs in a more concrete setting with neural network function approximation. Finally, we provide extensive experiments showing the benefit of model-based learning for online RL in environments with combinatorial complexity, but factored structure that allows a learned model to generalize. In these experiments, we take care to control for other factors in order to isolate, insofar as possible, the benefit of using experience generated by a learned model relative to ER alone.

Poster
Faster Gradient-Free Algorithms for Nonsmooth Nonconvex Stochastic Optimization

Lesi Chen, Jing Xu, Luo Luo

展开摘要

We consider the optimization problem of the form $\min_{x \in \mathbb{R}^d} f(x) \triangleq \mathbb{E}[F(x;\xi)]$ , where the component $F(x;\xi)$ is $L$-mean-squared Lipschitz but possibly nonconvex and nonsmooth.The recently proposed gradient-free method requires at most $\mathcal{O}( L^4 d^{3/2} \epsilon^{-4} + \Delta L^3 d^{3/2} \delta^{-1} \epsilon^{-4})$ stochastic zeroth-order oracle complexity to find a $(\delta,\epsilon)$-Goldstein stationary point of objective function, where $\Delta = f(x_0) - \inf_{x \in \mathbb{R}^d} f(x)$ and $x_0$ is the initial point of the algorithm. This paper proposes a more efficient algorithm using stochastic recursive gradient estimators, which improves the complexity to $\mathcal{O}(L^3 d^{3/2} \epsilon^{-3}+ \Delta L^2 d^{3/2} \delta^{-1} \epsilon^{-3})$.

Poster
Bandit Multi-linear DR-Submodular Maximization and Its Applications on Adversarial Submodular Bandits

Zongqi Wan, Jialin Zhang, Wei Chen, Xiaoming Sun, Zhijie Zhang

展开摘要

We investigate the online bandit learning of the monotone multi-linear DR-submodular functions, designing the algorithm $\mathtt{BanditMLSM}$ that attains $O(T^{2/3}\log T)$ of $(1-1/e)$-regret. Then we reduce submodular bandit with partition matroid constraint and bandit sequential monotone maximization to the online bandit learning of the monotone multi-linear DR-submodular functions, attaining $O(T^{2/3}\log T)$ of $(1-1/e)$-regret in both problems, which improve the existing results. To the best of our knowledge, we are the first to give a sublinear regret algorithm for the submodular bandit with partition matroid constraint. A special case of this problem is studied by Streeter et al.(2009). They prove a $O(T^{4/5})$ $(1-1/e)$-regret upper bound. For the bandit sequential submodular maximization, the existing work proves an $O(T^{2/3})$ regret with a suboptimal $1/2$ approximation ratio (Niazadeh et al. 2021).

Poster
Run-off Election: Improved Provable Defense against Data Poisoning Attacks

Keivan Rezaei, Kiarash Banihashem, Atoosa Chegini, Soheil Feizi

展开摘要

In data poisoning attacks, an adversary tries to change a model's prediction by adding, modifying, or removing samples in the training data. Recently, *ensemble-based* approaches for obtaining *provable* defenses against data poisoning have been proposed where predictions are done by taking a majority vote across multiple base models. In this work, we show that merely considering the majority vote in ensemble defenses is wasteful as it does not effectively utilize available information in the logits layers of the base models. Instead, we propose *Run-Off Election (ROE)*, a novel aggregation method based on a two-round election across the base models: In the first round, models vote for their preferred class and then a second, *Run-Off* election is held between the top two classes in the first round. Based on this approach, we propose DPA+ROE and FA+ROE defense methods based on Deep Partition Aggregation (DPA) and Finite Aggregation (FA) approaches from prior work. We evaluate our methods on MNIST, CIFAR-10, and GTSRB and obtain improvements in certified accuracy by up to $3\%$-$4\%$. Also, by applying ROE on a boosted version of DPA, we gain improvements around $12\%$-$27\%$ comparing to the current state-of-the-art, establishing **a new state-of-the-art** in (pointwise) certified robustness against data poisoning. In many cases, our approach outperforms the state-of-the-art, even when using 32 times less computational power.

Poster
Wrapped Cauchy Distributed Angular Softmax for Long-Tailed Visual Recognition

Boran Han

展开摘要

Addressing imbalanced or long-tailed data is a major challenge in visual recognition tasks due to disparities between training and testing distributions and issues with data noise. We propose the Wrapped Cauchy Distributed Angular Softmax (WCDAS), a novel softmax function that incorporates data-wise Gaussian-based kernels into the angular correlation between feature representations and classifier weights, effectively mitigating noise and sparse sampling concerns. The class-wise distribution of angular representation becomes a sum of these kernels. Our theoretical analysis reveals that the wrapped Cauchy distribution excels the Gaussian distribution in approximating mixed distributions. Additionally, WCDAS uses trainable concentration parameters to dynamically adjust the compactness and margin of each class. Empirical results confirm label-aware behavior in these parameters and demonstrate WCDAS's superiority over other state-of-the-art softmax-based methods in handling long-tailed visual recognition across multiple benchmark datasets. The code is public available.

Poster
Measuring the Impact of Programming Language Distribution

Gabriel Orlanski, Kefan Xiao, Xavier Garcia, Jeffrey Hui, Joshua Howland, Jonathan Malmaud, Jacob Austin, Rishabh Singh, Michele Catasta

展开摘要

Current benchmarks for evaluating neural code models focus on only a small subset of programming languages, excluding many popular languages such as Go or Rust. To ameliorate this issue, we present the BabelCode framework for execution-based evaluation of any benchmark in any language. BabelCode enables new investigations into the qualitative performance of models' memory, runtime, and individual test case results. Additionally, we present a new code translation dataset called Translating Python Programming Puzzles (TP3) from the Python Programming Puzzles (Schuster et al., 2021) benchmark that involves translating expert-level python functions to any language. With both BabelCode and the TP3 benchmark, we investigate if balancing the distributions of 14 languages in a training dataset improves a large language model's performance on low-resource languages. Training a model on a balanced corpus results in, on average, 12.34% higher $pass@k$ across all tasks and languages compared to the baseline. We find that this strategy achieves 66.48% better $pass@k$ on low-resource languages at the cost of only a 12.94% decrease to high-resource languages. In our three translation tasks, this strategy yields, on average, 30.77% better low-resource $pass@k$ while having 19.58% worse high-resource $pass@k$.

Poster
Confidence and Dispersity Speak: Characterizing Prediction Matrix for Unsupervised Accuracy Estimation

Weijian Deng, Yumin Suh, Stephen Gould, Liang Zheng

展开摘要

This work aims to assess how well a model performs under distribution shifts without using labels. While recent methods study prediction confidence, this work reports prediction dispersity is another informative cue. Confidence reflects whether the individual prediction is certain; dispersity indicates how the overall predictions are distributed across all categories. Our key insight is that a well-performing model should give predictions with high confidence and high dispersity. That is, we need to consider both properties so as to make more accurate estimates. To this end, we use nuclear norm that has been shown to be effective in characterizing both properties. Extensive experiments validate the effectiveness of nuclear norm for various models (e.g., ViT and ConvNeXt), different datasets (e.g., ImageNet and CUB-200), and diverse types of distribution shifts (e.g., style shift and reproduction shift). We show that nuclear norm is more accurate and robust in accuracy estimation than existing methods. Furthermore, we validate the feasibility of other measurements (e.g., mutual information maximization) for characterizing dispersity and confidence. Lastly, we investigate the limitation of the nuclear norm, study its improved variant under severe class imbalance, and discuss potential directions.

Poster
GFlowNet-EM for Learning Compositional Latent Variable Models

Edward J Hu, Nikolay Malkin, Moksh Jain, Katie E Everett, Alexandros Graikos, Yoshua Bengio

展开摘要

Latent variable models (LVMs) with discrete compositional latents are an important but challenging setting due to a combinatorially large number of possible configurations of the latents. A key tradeoff in modeling the posteriors over latents is between expressivity and tractable optimization. For algorithms based on expectation-maximization (EM), the E-step is often intractable without restrictive approximations to the posterior. We propose the use of GFlowNets, algorithms for sampling from an unnormalized density by learning a stochastic policy for sequential construction of samples, for this intractable E-step. By training GFlowNets to sample from the posterior over latents, we take advantage of their strengths as amortized variational inference algorithms for complex distributions over discrete structures. Our approach, GFlowNet-EM, enables the training of expressive LVMs with discrete compositional latents, as shown by experiments on non-context-free grammar induction and on images using discrete variational autoencoders (VAEs) without conditional independence enforced in the encoder.

Poster
Deep Anomaly Detection under Labeling Budget Constraints

Aodong Li, Chen Qiu, Marius Kloft, Padhraic Smyth, Stephan Mandt, Maja Rudolph

展开摘要

Selecting informative data points for expert feedback can significantly improve the performance of anomaly detection (AD) in various contexts, such as medical diagnostics or fraud detection. In this paper, we determine a set of theoretical conditions under which anomaly scores generalize from labeled queries to unlabeled data. Motivated by these results, we propose a data labeling strategy with optimal data coverage under labeling budget constraints. In addition, we propose a new learning framework for semi-supervised AD. Extensive experiments on image, tabular, and video data sets show that our approach results in state-of-the-art semi-supervised AD performance under labeling budget constraints.

Poster
On Strengthening and Defending Graph Reconstruction Attack with Markov Chain Approximation

Zhanke Zhou, Chenyu Zhou, Xuan Li, Jiangchao Yao, Quanming Yao, Bo Han

展开摘要

Although powerful graph neural networks (GNNs) have boosted numerous real-world applications, the potential privacy risk is still underexplored. To close this gap, we perform the first comprehensive study of graph reconstruction attack that aims to reconstruct the adjacency of nodes. We show that a range of factors in GNNs can lead to the surprising leakage of private links. Especially by taking GNNs as a Markov chain and attacking GNNs via a flexible chain approximation, we systematically explore the underneath principles of graph reconstruction attack, and propose two information theory-guided mechanisms: (1) the chain-based attack method with adaptive designs for extracting more private information; (2) the chain-based defense method that sharply reduces the attack fidelity with moderate accuracy loss. Such two objectives disclose a critical belief that to recover better in attack, you must extract more multi-aspect knowledge from the trained GNN; while to learn safer for defense, you must forget more link-sensitive information in training GNNs. Empirically, we achieve state-of-the-art results on six datasets and three common GNNs. The code is publicly available at: https://github.com/tmlr-group/MC-GRA.

Poster
Exact Inference in High-order Structured Prediction

Chuyang Ke, Jean Honorio

展开摘要

In this paper, we study the problem of inference in high-order structured prediction tasks. In the context of Markov random fields, the goal of a high-order inference task is to maximize a score function on the space of labels, and the score function can be decomposed into sum of unary and high-order potentials. We apply a generative model approach to study the problem of high-order inference, and provide a two-stage convex optimization algorithm for exact label recovery. We also provide a new class of hypergraph structural properties related to hyperedge expansion that drives the success in general high-order inference problems. Finally, we connect the performance of our algorithm and the hyperedge expansion property using a novel hypergraph Cheeger-type inequality.

Poster
A Modern Look at the Relationship between Sharpness and Generalization

Maksym Andriushchenko, Francesco Croce, Maximilian Müller, Matthias Hein, Nicolas Flammarion

展开摘要

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.

Poster
Team Belief DAG: Generalizing the Sequence Form to Team Games for Fast Computation of Correlated Team Max-Min Equilibria via Regret Minimization

Brian Hu Zhang, Gabriele Farina, Tuomas Sandholm

展开摘要

A classic result in the theory of extensive-form games asserts that the set of strategies available to any perfect-recall player is strategically equivalent to a low-dimensional convex polytope, called the *sequence-form polytope*. Online convex optimization tools operating on this polytope are the current state-of-the-art for computing several notions of equilibria in games, and have been crucial in landmark applications of computational game theory. However, when optimizing over the *joint* strategy space of a *team* of players, one cannot use the sequence form to obtain a strategically-equivalent convex description of the strategy set of the team. In this paper, we provide new complexity results on the computation of optimal strategies for teams, and propose a new representation, coined *team belief DAG (TB-DAG)*, that describes team strategies as a convex set. The TB-DAG enjoys state-of-the-art parameterized complexity bounds, while at the same time enjoying the advantages of efficient regret minimization techniques. We show that TB-DAG can be exponentially smaller and can be computed exponentially faster than all other known representations, and that the converse is never true. Experimentally, we show that the TB-DAG, when paired with learning techniques, yields state of the art on a wide variety of benchmark team games.

Poster