GenAI4ELab/papercli-papers huggingface dataset:
GenCO: Generating Diverse Designs with Combinatorial Constraints
Authors: Aaron M Ferber; Arman Zharmagambetov; Taoan Huang; Bistra Dilkina; Yuandong Tian
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Deep generative models like GAN and VAE have shown impressive results in generating unconstrained objects like images. However, many design settings arising in industrial design, material science, computer graphics and more require that the generated objects satisfy hard combinatorial constraints or meet objectives in addition to modeling a data distribution. To address this, we propose GenCO, a generative framework that guarantees constraint satisfaction throughout training by leveraging differentiable combinatorial solvers to enforce feasibility. GenCO imposes the generative loss on provably feasible solutions rather than intermediate soft solutions, meaning that the deep generative network can focus on ensuring the generated objects match the data distribution without having to also capture feasibility. This shift enables practitioners to enforce hard constraints on the generated outputs during end-to-end training, enabling assessments of their feasibility and introducing additional combinatorial loss components to deep generative training. We demonstrate the effectiveness of our approach on a variety of generative combinatorial tasks, including game level generation, map creation for path planning, and photonic device design, consistently demonstrating its capability to yield diverse, high-quality solutions that verifiably adhere to user-specified combinatorial properties.
A Fresh Take on Stale Embeddings: Improving Dense Retriever Training with Corrector Networks
Authors: Nicholas Monath; Will Sussman Grathwohl; Michael Boratko; Rob Fergus; Andrew McCallum; Manzil Zaheer
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In dense retrieval, deep encoders provide embeddings for both inputs and targets, and the softmax function is used to parameterize a distribution over a large number of candidate targets (e.g., textual passages for information retrieval). Significant challenges arise in training such encoders in the increasingly prevalent scenario of (1) a large number of targets, (2) a computationally expensive target encoder model, (3) cached target embeddings that are out-of-date due to ongoing training of target encoder parameters. This paper presents a simple and highly scalable response to these challenges by training a small parametric _corrector network_ that adjusts stale cached target embeddings, enabling an accurate softmax approximation and thereby sampling of up-to-date high scoring "hard negatives." We theoretically investigate the generalization properties of our proposed target corrector, relating the complexity of the network, staleness of cached representations, and the amount of training data. We present experimental results on large benchmark dense retrieval datasets as well as on QA with retrieval augmented language models. Our approach matches state-of-the-art results even when no target embedding updates are made during training beyond an initial cache from the unsupervised pre-trained model, providing a 4-80x reduction in re-embedding computational cost.
Adaptive Horizon Actor-Critic for Policy Learning in Contact-Rich Differentiable Simulation
Authors: Ignat Georgiev; Krishnan Srinivasan; Jie Xu; Eric Heiden; Animesh Garg
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Model-Free Reinforcement Learning (MFRL), leveraging the policy gradient theorem, has demonstrated considerable success in continuous control tasks. However, these approaches are plagued by high gradient variance due to zeroth-order gradient estimation, resulting in suboptimal policies. Conversely, First-Order Model-Based Reinforcement Learning (FO-MBRL) methods employing differentiable simulation provide gradients with reduced variance but are susceptible to sampling error in scenarios involving stiff dynamics, such as physical contact. This paper investigates the source of this error and introduces Adaptive Horizon Actor-Critic (AHAC), an FO-MBRL algorithm that reduces gradient error by adapting the model-based horizon to avoid stiff dynamics. Empirical findings reveal that AHAC outperforms MFRL baselines, attaining 40% more reward across a set of locomotion tasks and efficiently scaling to high-dimensional control environments with improved wall-clock-time efficiency. [adaptive-horizon-actor-critic.github.io](https://adaptive-horizon-actor-critic.github.io/)
Generalization Bounds for Causal Regression: Insights, Guarantees and Sensitivity Analysis
Authors: Daniel Csillag; Claudio Jose Struchiner; Guilherme Tegoni Goedert
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Many algorithms have been recently proposed for causal machine learning. Yet, there is little to no theory on their quality, especially considering finite samples. In this work, we propose a theory based on generalization bounds that provides such guarantees. By introducing a novel change-of-measure inequality, we are able to tightly bound the model loss in terms of the deviation of the treatment propensities over the population, which we show can be empirically limited. Our theory is fully rigorous and holds even in the face of hidden confounding and violations of positivity. We demonstrate our bounds on semi-synthetic and real data, showcasing their remarkable tightness and practical utility.
Benign Overfitting in Adversarial Training of Neural Networks
Authors: Yunjuan Wang; Kaibo Zhang; Raman Arora
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Benign overfitting is the phenomenon wherein none of the predictors in the hypothesis class can achieve perfect accuracy (i.e., non-realizable or noisy setting), but a model that interpolates the training data still achieves good generalization. A series of recent works aim to understand this phenomenon for regression and classification tasks using linear predictors as well as two-layer neural networks. In this paper, we study such a benign overfitting phenomenon in an adversarial setting. We show that under a distributional assumption, interpolating neural networks found using adversarial training generalize well despite inference-time attacks. Specifically, we provide convergence and generalization guarantees for adversarial training of two-layer networks (with smooth as well as non-smooth activation functions) showing that under moderate $\ell_2$ norm perturbation budget, the trained model has near-zero robust training loss and near-optimal robust generalization error. We support our theoretical findings with an empirical study on synthetic and real-world data.
Batch and match: black-box variational inference with a score-based divergence
Authors: Diana Cai; Chirag Modi; Loucas Pillaud-Vivien; Charles Margossian; Robert M. Gower; David Blei; Lawrence K. Saul
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: Most leading implementations of black-box variational inference (BBVI) are based on optimizing a stochastic evidence lower bound (ELBO). But such approaches to BBVI often converge slowly due to the high variance of their gradient estimates and their sensitivity to hyperparameters. In this work, we propose _batch and match_ (BaM), an alternative approach to BBVI based on a score-based divergence. Notably, this score-based divergence can be optimized by a closed-form proximal update for Gaussian variational families with full covariance matrices. We analyze the convergence of BaM when the target distribution is Gaussian, and we prove that in the limit of infinite batch size the variational parameter updates converge exponentially quickly to the target mean and covariance. We also evaluate the performance of BaM on Gaussian and non-Gaussian target distributions that arise from posterior inference in hierarchical and deep generative models. In these experiments, we find that BaM typically converges in fewer (and sometimes significantly fewer) gradient evaluations than leading implementations of BBVI based on ELBO maximization.
Efficient Policy Evaluation with Offline Data Informed Behavior Policy Design
Authors: Shuze Liu; Shangtong Zhang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Most reinforcement learning practitioners evaluate their policies with online Monte Carlo estimators for either hyperparameter tuning or testing different algorithmic design choices, where the policy is repeatedly executed in the environment to get the average outcome. Such massive interactions with the environment are prohibitive in many scenarios. In this paper, we propose novel methods that improve the data efficiency of online Monte Carlo estimators while maintaining their unbiasedness. We first propose a tailored closed-form behavior policy that provably reduces the variance of an online Monte Carlo estimator. We then design efficient algorithms to learn this closed-form behavior policy from previously collected offline data. Theoretical analysis is provided to characterize how the behavior policy learning error affects the amount of reduced variance. Compared with previous works, our method achieves better empirical performance in a broader set of environments, with fewer requirements for offline data.
Off-policy Evaluation Beyond Overlap: Sharp Partial Identification Under Smoothness
Authors: Samir Khan; Martin Saveski; Johan Ugander
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Off-policy evaluation, and the complementary problem of policy learning, use historical data collected under a logging policy to estimate and/or optimize the value of a target policy. Methods for these tasks typically assume overlap between the target and logging policy, enabling solutions based on importance weighting and/or imputation. Absent such an overlap assumption, existing work either relies on a well-specified model or optimizes needlessly conservative bounds. In this work, we develop methods for no-overlap policy evaluation without a well-specified model, relying instead on non-parametric assumptions on the expected outcome, with a particular focus on Lipschitz smoothness. Under such assumptions we are able to provide sharp bounds on the off-policy value, along with optimal estimators of those bounds. For Lipschitz smoothness, we construct a pair of linear programs that upper and lower bound the contribution of the no-overlap region to the off-policy value. We show that these programs have a concise closed form solution, and that their solutions converge under the Lipschitz assumption to the sharp partial identification bounds at a minimax optimal rate, up to log factors. We demonstrate the effectiveness our methods on two semi-synthetic examples, and obtain informative and valid bounds that are tighter than those possible without smoothness assumptions.
Locally Interdependent Multi-Agent MDP: Theoretical Framework for Decentralized Agents with Dynamic Dependencies
Authors: Alex DeWeese; Guannan Qu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Many multi-agent systems in practice are decentralized and have dynamically varying dependencies. There has been a lack of attempts in the literature to analyze these systems theoretically. In this paper, we propose and theoretically analyze a decentralized model with dynamically varying dependencies called the Locally Interdependent Multi-Agent MDP. This model can represent problems in many disparate domains such as cooperative navigation, obstacle avoidance, and formation control. Despite the intractability that general partially observable multi-agent systems suffer from, we propose three closed-form policies that are theoretically near-optimal in this setting and can be scalable to compute and store. Consequentially, we reveal a fundamental property of Locally Interdependent Multi-Agent MDP's that the partially observable decentralized solution is exponentially close to the fully observable solution with respect to the visibility radius. We then discuss extensions of our closed-form policies to further improve tractability. We conclude by providing simulations to investigate some long horizon behaviors of our closed-form policies.
Identification and Estimation for Nonignorable Missing Data: A Data Fusion Approach
Authors: Zixiao Wang; AmirEmad Ghassami; Ilya Shpitser
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We consider the task of identifying and estimating a parameter of interest in settings where data is missing not at random (MNAR). In general, such parameters are not identified without strong assumptions on the missing data model. In this paper, we take an alternative approach and introduce a method inspired by data fusion, where information in the MNAR dataset is augmented by information in an auxiliary dataset subject to missingness at random (MAR). We show that even if the parameter of interest cannot be identified given either dataset alone, it can be identified given pooled data, under two complementary sets of assumptions. We derive inverse probability weighted (IPW) estimators for identified parameters under both sets of assumptions, and evaluate the performance of our estimation strategies via simulation studies, and a data application.
Debiased Distribution Compression
Authors: Lingxiao Li; Raaz Dwivedi; Lester Mackey
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Modern compression methods can summarize a target distribution $\mathbb{P}$ more succinctly than i.i.d. sampling but require access to a low-bias input sequence like a Markov chain converging quickly to $\mathbb{P}$. We introduce a new suite of compression methods suitable for compression with biased input sequences. Given $n$ points targeting the wrong distribution and quadratic time, Stein kernel thinning (SKT) returns $\sqrt{n}$ equal-weighted points with $\widetilde{O}(n^{-1/2})$ maximum mean discrepancy (MMD) to $\mathbb{P}$. For larger-scale compression tasks, low-rank SKT achieves the same feat in sub-quadratic time using an adaptive low-rank debiasing procedure that may be of independent interest. For downstream tasks that support simplex or constant-preserving weights, Stein recombination and Stein Cholesky achieve even greater parsimony, matching the guarantees of SKT with as few as $\text{poly-log}(n)$ weighted points. Underlying these advances are new guarantees for the quality of simplex-weighted coresets, the spectral decay of kernel matrices, and the covering numbers of Stein kernel Hilbert spaces. In our experiments, our techniques provide succinct and accurate posterior summaries while overcoming biases due to burn-in, approximate Markov chain Monte Carlo, and tempering.
SaVeR: Optimal Data Collection Strategy for Safe Policy Evaluation in Tabular MDP
Authors: Subhojyoti Mukherjee; Josiah P. Hanna; Robert D Nowak
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In this paper, we study safe data collection for the purpose of policy evaluation in tabular Markov decision processes (MDPs). In policy evaluation, we are given a target policy and asked to estimate the expected cumulative reward it will obtain. Policy evaluation requires data and we are interested in the question of what *behavior* policy should collect the data for the most accurate evaluation of the target policy. While prior work has considered behavior policy selection, in this paper, we additionally consider a safety constraint on the behavior policy. Namely, we assume there exists a known default policy that incurs a particular expected cost when run and we enforce that the cumulative cost of all behavior policies ran is better than a constant factor of the cost that would be incurred had we always run the default policy. We first show that there exists a class of intractable MDPs where no safe oracle algorithm with knowledge about problem parameters can efficiently collect data and satisfy the safety constraints. We then define the tractability condition for an MDP such that a safe oracle algorithm can efficiently collect data and using that we prove the first lower bound for this setting. We then introduce an algorithm SaVeR for this problem that approximates the safe oracle algorithm and bound the finite-sample mean squared error of the algorithm while ensuring it satisfies the safety constraint. Finally, we show in simulations that SaVeR produces low MSE policy evaluation while satisfying the safety constraint.
Two Heads are Actually Better than One: Towards Better Adversarial Robustness via Transduction and Rejection
Authors: Nils Palumbo; Yang Guo; Xi Wu; Jiefeng Chen; Yingyu Liang; Somesh Jha
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Both transduction and rejection have emerged as important techniques for defending against adversarial perturbations. A recent work by Goldwasser et. al showed that rejection combined with transduction can give *provable* guarantees (for certain problems) that cannot be achieved otherwise. Nevertheless, under recent strong adversarial attacks (GMSA), Goldwasser et al.'s work was shown to have low performance in a practical deep-learning setting. In this paper, we take a step towards realizing the promise of transduction+rejection in more realistic scenarios. Our key observation is that a novel application of a reduction technique by Tramèr, which was until now only used to demonstrate the vulnerability of certain defenses, can be used to actually construct effective defenses. Theoretically, we show that a careful application of this technique in the transductive setting can give significantly improved sample-complexity for robust generalization. Our theory guides us to design a new transductive algorithm for learning a selective model; extensive experiments using state of the art attacks (AutoAttack, GMSA) show that our approach provides significantly better robust accuracy (81.6% on CIFAR-10 and 57.9% on CIFAR-100 under $l_\infty$ with budget 8/255) than existing techniques. The implementation is available at https://github.com/nilspalumbo/transduction-rejection.
EMC$^2$: Efficient MCMC Negative Sampling for Contrastive Learning with Global Convergence
Authors: Chung-Yiu Yau; Hoi To Wai; Parameswaran Raman; Soumajyoti Sarkar; Mingyi Hong
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: A key challenge in contrastive learning is to generate negative samples from a large sample set to contrast with positive samples, for learning better encoding of the data. These negative samples often follow a softmax distribution which are dynamically updated during the training process. However, sampling from this distribution is non-trivial due to the high computational costs in computing the partition function. In this paper, we propose an $\underline{\text{E}}$fficient $\underline{\text{M}}$arkov $\underline{\text{C}}$hain Monte Carlo negative sampling method for $\underline{\text{C}}$ontrastive learning (EMC$^2$). We follow the global contrastive learning loss as introduced in SogCLR, and propose EMC$^2$ which utilizes an adaptive Metropolis-Hastings subroutine to generate hardness-aware negative samples in an online fashion during the optimization. We prove that EMC$^2$ finds an $\mathcal{O}(1/\sqrt{T})$-stationary point of the global contrastive loss in $T$ iterations. Compared to prior works, EMC$^2$ is the first algorithm that exhibits global convergence (to stationarity) regardless of the choice of batch size while exhibiting low computation and memory cost. Numerical experiments validate that EMC$^2$ is effective with small batch training and achieves comparable or better performance than baseline algorithms. We report the results for pre-training image encoders on STL-10 and Imagenet-100.
Knowledge-aware Reinforced Language Models for Protein Directed Evolution
Authors: Yuhao Wang; Qiang Zhang; Ming Qin; Xiang Zhuang; Xiaotong Li; Zhichen Gong; Zeyuan Wang; Yu Zhao; Jianhua Yao; Keyan Ding; Huajun Chen
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Directed evolution, a cornerstone of protein optimization, is to harness natural mutational processes to enhance protein functionality. Existing Machine Learning-assisted Directed Evolution (MLDE) methodologies typically rely on data-driven strategies and often overlook the profound domain knowledge in biochemical fields. In this paper, we introduce a novel Knowledge-aware Reinforced Language Model (KnowRLM) for MLDE. An Amino Acid Knowledge Graph (AAKG) is constructed to represent the intricate biochemical relationships among amino acids. We further propose a Protein Language Model (PLM)-based policy network that iteratively samples mutants through preferential random walks on the AAKG using a dynamic sliding window mechanism. The novel mutants are actively sampled to fine-tune a fitness predictor as the reward model, providing feedback to the knowledge-aware policy. Finally, we optimize the whole system in an active learning approach that mimics biological settings in practice.KnowRLM stands out for its ability to utilize contextual amino acid information from knowledge graphs, thus attaining advantages from both statistical patterns of protein sequences and biochemical properties of amino acids.Extensive experiments demonstrate the superior performance of KnowRLM in more efficiently identifying high-fitness mutants compared to existing methods.
Fair Federated Learning via the Proportional Veto Core
Authors: Bhaskar Ray Chaudhury; Aniket Murhekar; Zhuowen Yuan; Bo Li; Ruta Mehta; Ariel D. Procaccia
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Previous work on fairness in federated learning introduced the notion of *core stability*, which provides utility-based fairness guarantees to any subset of participating agents. However, these guarantees require strong assumptions on agent utilities that render them impractical. To address this shortcoming, we measure the quality of output models in terms of their ordinal *rank* instead of their cardinal utility, and use this insight to adapt the classical notion of *proportional veto core (PVC)* from social choice theory to the federated learning setting. We prove that models that are *PVC-stable* exist in very general learning paradigms, even allowing non-convex model sets, as well as non-convex and non-concave loss functions. We also design Rank-Core-Fed, a distributed federated learning algorithm, to train a PVC-stable model. Finally, we demonstrate that Rank-Core-Fed outperforms baselines in terms of fairness on different datasets.
Weak-to-Strong Generalization: Eliciting Strong Capabilities With Weak Supervision
Authors: Collin Burns; Pavel Izmailov; Jan Hendrik Kirchner; Bowen Baker; Leo Gao; Leopold Aschenbrenner; Yining Chen; Adrien Ecoffet; Manas Joglekar; Jan Leike; Ilya Sutskever; Jeffrey Wu
Venue: ICML 2024 (ICML 2024 Oral)

Abstract: Widely used alignment techniques, such as reinforcement learning from human feedback (RLHF), rely on the ability of humans to supervise model behavior---for example, to evaluate whether a model faithfully followed instructions or generated safe outputs. However, future superhuman models will behave in complex ways too difficult for humans to reliably evaluate; humans will only be able to *weakly supervise* superhuman models. We study an analogy to this problem: can weak model supervision elicit the full capabilities of a much stronger model? We test this using a range of pretrained language models in the GPT-4 family on natural language processing (NLP), chess, and reward modeling tasks. We find that when we naively finetune strong pretrained models on labels generated by a weak model, they consistently perform better than their weak supervisors, a phenomenon we call *weak-to-strong generalization*. However, we are still far from recovering the full capabilities of strong models with naive finetuning alone, suggesting that techniques like RLHF may scale poorly to superhuman models without further work. We find that simple methods can often significantly improve weak-to-strong generalization: for example, when finetuning GPT-4 with a GPT-2-level supervisor and an auxiliary confidence loss, we can recover close to GPT-3.5-level performance on NLP tasks. Our results suggest that it is feasible to make empirical progress today on a fundamental challenge of aligning superhuman models.