GenAI4ELab/papercli-papers huggingface dataset:
Distributed High-Dimensional Quantile Regression: Estimation Efficiency and Support Recovery
Authors: Caixing Wang; Ziliang Shen
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: In this paper, we focus on distributed estimation and support recovery for high-dimensional linear quantile regression. Quantile regression is a popular alternative tool to the least squares regression for robustness against outliers and data heterogeneity. However, the non-smoothness of the check loss function poses big challenges to both computation and theory in the distributed setting. To tackle these problems, we transform the original quantile regression into the least-squares optimization. By applying a double-smoothing approach, we extend a previous Newton-type distributed approach without the restrictive independent assumption between the error term and covariates. An efficient algorithm is developed, which enjoys high computation and communication efficiency. Theoretically, the proposed distributed estimator achieves a near-oracle convergence rate and high support recovery accuracy after a constant number of iterations. Extensive experiments on synthetic examples and a real data application further demonstrate the effectiveness of the proposed method.
Statistical Test for Attention Maps in Vision Transformers
Authors: Tomohiro Shiraishi; Daiki Miwa; Teruyuki Katsuoka; Vo Nguyen Le Duy; Kouichi Taji; Ichiro Takeuchi
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The Vision Transformer (ViT) demonstrates exceptional performance in various computer vision tasks. Attention is crucial for ViT to capture complex wide-ranging relationships among image patches, allowing the model to weigh the importance of image patches and aiding our understanding of the decision-making process. However, when utilizing the attention of ViT as evidence in high-stakes decision-making tasks such as medical diagnostics, a challenge arises due to the potential of attention mechanisms erroneously focusing on irrelevant regions. In this study, we propose a statistical test for ViT's attentions, enabling us to use the attentions as reliable quantitative evidence indicators for ViT's decision-making with a rigorously controlled error rate. Using the framework called selective inference, we quantify the statistical significance of attentions in the form of p-values, which enables the theoretically grounded quantification of the false positive detection probability of attentions. We demonstrate the validity and the effectiveness of the proposed method through numerical experiments and applications to brain image diagnoses.
Best of Both Worlds Guarantees for Smoothed Online Quadratic Optimization
Authors: Neelkamal Bhuyan; Debankur Mukherjee; Adam Wierman
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We study the smoothed online quadratic optimization (SOQO) problem where, at each round $t$, a player plays an action $x_t$ in response to a quadratic hitting cost and an additional squared $\ell_2$-norm cost for switching actions. This problem class has strong connections to a wide range of application domains including smart grid management, adaptive control, and data center management, where switching-efficient algorithms are highly sought after. We study the SOQO problem in both adversarial and stochastic settings, and in this process, perform the first stochastic analysis of this class of problems. We provide the online optimal algorithm when the minimizers of the hitting cost function evolve as a general stochastic process, which, for the case of martingale process, takes the form of a *distribution-agnostic dynamic interpolation algorithm* that we call Lazy Adaptive Interpolation (LAI). Next, we present the stochastic-adversarial trade-off by proving an $\Omega(T)$ expected regret for the adversarial optimal algorithm in the literature (ROBD) with respect to LAI and, a sub-optimal competitive ratio for LAI in the adversarial setting. Finally, we present a best-of-both-worlds algorithm that obtains a robust adversarial performance while simultaneously achieving a near-optimal stochastic performance.
Contrastive Predict-and-Search for Mixed Integer Linear Programs
Authors: Taoan Huang; Aaron M Ferber; Arman Zharmagambetov; Yuandong Tian; Bistra Dilkina
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Mixed integer linear programs (MILP) are flexible and powerful tools for modeling and solving many difficult real-world combinatorial optimization problems. In this paper, we propose a novel machine learning (ML)-based framework ConPaS that learns to predict solutions to MILPs with contrastive learning. For training, we collect high-quality solutions as positive samples. We also collect low-quality or infeasible solutions as negative samples using novel optimization-based or sampling approaches. We then learn to make discriminative predictions by contrasting the positive and negative samples. During testing, we predict and fix the assignments for a subset of integer variables and then solve the resulting reduced MILP to find high-quality solutions. Empirically, ConPaS achieves state-of-the-art results compared to other ML-based approaches in terms of the quality of and the speed at which solutions are found.
Limited Preference Aided Imitation Learning from Imperfect Demonstrations
Authors: Xingchen Cao; Fan-Ming Luo; Junyin Ye; Tian Xu; Zhilong Zhang; Yang Yu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Imitation learning mimics high-quality policies from expert data for sequential decision-making tasks. However, its efficacy is hindered in scenarios where optimal demonstrations are unavailable, and only imperfect demonstrations are present. To address this issue, introducing additional limited human preferences is a suitable approach as it can be obtained in a human-friendly manner, offering a promising way to learn the policy that exceeds the performance of imperfect demonstrations. In this paper, we propose a novel imitation learning (IL) algorithm, **P**reference **A**ided **I**mitation **L**earning from imperfect demonstrations (PAIL). Specifically, PAIL learns a preference reward by querying experts for limited preferences from imperfect demonstrations. This serves two purposes during training: 1) Reweighting imperfect demonstrations with the preference reward for higher quality. 2) Selecting explored trajectories with high cumulative preference rewards to augment imperfect demonstrations. The dataset with continuously improving quality empowers the performance of PAIL to transcend the initial demonstrations. Comprehensive empirical results across a synthetic task and two locomotion benchmarks show that PAIL surpasses baselines by **73.2%** and breaks through the performance bottleneck of imperfect demonstrations.
Positional Knowledge is All You Need: Position-induced Transformer (PiT) for Operator Learning
Authors: Junfeng CHEN; Kailiang Wu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Operator learning for Partial Differential Equations (PDEs) is rapidly emerging as a promising approach for surrogate modeling of intricate systems. Transformers with the self-attention mechanism---a powerful tool originally designed for natural language processing---have recently been adapted for operator learning. However, they confront challenges, including high computational demands and limited interpretability. This raises a critical question: *Is there a more efficient attention mechanism for Transformer-based operator learning?* This paper proposes the Position-induced Transformer (PiT), built on an innovative position-attention mechanism, which demonstrates significant advantages over the classical self-attention in operator learning. Position-attention draws inspiration from numerical methods for PDEs. Different from self-attention, position-attention is induced by only the spatial interrelations of sampling positions for input functions of the operators, and does not rely on the input function values themselves, thereby greatly boosting efficiency. PiT exhibits superior performance over current state-of-the-art neural operators in a variety of complex operator learning tasks across diverse PDE benchmarks. Additionally, PiT possesses an enhanced discretization convergence feature, compared to the widely-used Fourier neural operator.
A Theory of Fault-Tolerant Learning
Authors: Changlong Wu; Yifan Wang; Ananth Grama
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: Developing machine learning models that account for potential faults encountered in real-world environments presents a fundamental challenge for mission-critical applications. In this paper, we introduce a novel theoretical framework grounded in learning theory for dealing with faults. In particular, we propose a framework called *fault-tolerant PAC learning*, aimed at identifying the most fault-tolerant models from a given hypothesis class (such as neural networks). We show that if faults occur randomly, fault-tolerant learning is equivalent to regular PAC learning. However, for *adversarial* faults, we show that the sample complexity of fault-tolerant PAC learning can grow linearly w.r.t. the number of perturbing functions induced by the faults, even for a hypothesis class with VC-dimension 1. We then provide a matching upper bound by restricting the number of perturbing functions. Finally, we show that the linear dependency on the number of perturbing functions can be substantially improved for *deletion faults* in neural networks. Our work provides a powerful formal framework and avenues for a number of future investigations on the precise characterization of fault-tolerant learning.
Rethinking the Flat Minima Searching in Federated Learning
Authors: Taehwan Lee; Sung Whan Yoon
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Albeit the success of federated learning (FL) in decentralized training, bolstering the generalization of models by overcoming heterogeneity across clients still remains a huge challenge. To aim at improved generalization of FL, a group of recent works pursues flatter minima of models by employing sharpness-aware minimization in the local training at the client side. However, we observe that the global model, i.e., the aggregated model, does not lie on flat minima of the global objective, even with the effort of flatness searching in local training, which we define as flatness discrepancy. By rethinking and theoretically analyzing flatness searching in FL through the lens of the discrepancy problem, we propose a method called Federated Learning for Global Flatness (FedGF) that explicitly pursues the flatter minima of the global models, leading to the relieved flatness discrepancy and remarkable performance gains in the heterogeneous FL benchmarks.
Provably Neural Active Learning Succeeds via Prioritizing Perplexing Samples
Authors: Dake Bu; Wei Huang; Taiji Suzuki; Ji Cheng; Qingfu Zhang; zhiqiang xu; Hau-San Wong
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Neural Network-based active learning (NAL) is a cost-effective data selection technique that utilizes neural networks to select and train on a small subset of samples. While existing work successfully develops various effective or theory-justified NAL algorithms, the understanding of the two commonly used query criteria of NAL: uncertainty-based and diversity-based, remains in its infancy. In this work, we try to move one step forward by offering a unified explanation for the success of both query criteria-based NAL from a feature learning view. Specifically, we consider a feature-noise data model comprising easy-to-learn or hard-to-learn features disrupted by noise, and conduct analysis over 2-layer NN-based NALs in the pool-based scenario. We provably show that both uncertainty-based and diversity-based NAL are inherently amenable to one and the same principle, i.e., striving to prioritize samples that contain yet-to-be-learned features. We further prove that this shared principle is the key to their success-achieve small test error within a small labeled set. Contrastingly, the strategy-free passive learning exhibits a large test error due to the inadequate learning of yet-to-be-learned features, necessitating resort to a significantly larger label complexity for a sufficient test error reduction. Experimental results validate our findings.
Efficient Stochastic Approximation of Minimax Excess Risk Optimization
Authors: Lijun Zhang; Haomin Bai; Wei-Wei Tu; Ping Yang; Yao Hu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: While traditional distributionally robust optimization (DRO) aims to minimize the maximal risk over a set of distributions, Agarwal & Zhang (2022) recently proposed a variant that replaces risk with *excess risk*. Compared to DRO, the new formulation—minimax excess risk optimization (MERO) has the advantage of suppressing the effect of heterogeneous noise in different distributions. However, the choice of excess risk leads to a very challenging minimax optimization problem, and currently there exists only an inefficient algorithm for empirical MERO. In this paper, we develop efficient stochastic approximation approaches which directly target MERO. Specifically, we leverage techniques from stochastic convex optimization to estimate the minimal risk of every distribution, and solve MERO as a stochastic convex-concave optimization (SCCO) problem with biased gradients. The presence of bias makes existing theoretical guarantees of SCCO inapplicable, and fortunately, we demonstrate that the bias, caused by the estimation error of the minimal risk, is under-control. Thus, MERO can still be optimized with a nearly optimal convergence rate. Moreover, we investigate a practical scenario where the quantity of samples drawn from each distribution may differ, and propose a stochastic approach that delivers *distribution-dependent* convergence rates.
Improving Generalization in Offline Reinforcement Learning via Adversarial Data Splitting
Authors: Da Wang; Lin Li; Wei Wei; Qixian Yu; Jianye HAO; Jiye Liang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Offline Reinforcement Learning (RL) commonly suffers from the out-of-distribution (OOD) overestimation issue due to the distribution shift. Prior work gradually shifts their focus from suppressing OOD overestimation to avoiding overly conservative learning from suboptimal behavior policies to improve generalization. However, most approaches explicitly delimit boundaries for OOD actions based on the support in the dataset, which can potentially impede the data near these boundaries from acquiring realistic estimates. This paper investigates how to loosen the rigid demarcation of OOD boundaries, adaptively extracting knowledge from empirical data to implicitly improve the model's generalization to nearby unseen data. We introduce an adversarial data splitting (ADS) framework that enforces the model to generalize the distribution shifts simulated from the train/validation subsets splitting of the dataset. Specifically, ADS is modeled as a min-max optimization problem inspired by meta-learning and solved by iterating over the following two steps. First, we train the model on the train-subset to minimize its loss on the validation-subset. Then, we adversarially generate the "hardest" train/validation subsets with the maximum distribution shift, making the model incapable of generalization at that splitting. We derive a generalization error bound for theoretically understanding ADS and verify the effectiveness with extensive experiments. Code is available at https://github.com/DkING-lv6/ADS.
Partial Multi-View Multi-Label Classification via Semantic Invariance Learning and Prototype Modeling
Authors: Chengliang Liu; Gehui Xu; Jie Wen; Yabo Liu; Chao Huang; Yong Xu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The difficulty of partial multi-view multi-label learning lies in coupling the consensus of multi-view data with the task relevance of multi-label classification, under the condition where partial views and labels are unavailable. In this paper, we seek to compress cross-view representation to maximize the proportion of shared information to better predict semantic tags. To achieve this, we establish a model consistent with the information bottleneck theory for learning cross-view shared representation, minimizing non-shared information while maintaining feature validity to help increase the purity of task-relevant information. Furthermore, we model multi-label prototype instances in the latent space and learn label correlations in a data-driven manner. Our method outperforms existing state-of-the-art methods on multiple public datasets while exhibiting good compatibility with both partial and complete data. Finally, we experimentally reveal the importance of condensing shared information under the premise of information balancing, in the process of multi-view information encoding and compression.
Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design
Authors: Andrew Campbell; Jason Yim; Regina Barzilay; Tom Rainforth; Tommi Jaakkola
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models to be applied to multimodal continuous and discrete data problems. Our key insight is that the discrete equivalent of continuous space flow matching can be realized using Continuous Time Markov Chains. DFMs benefit from a simple derivation that includes discrete diffusion models as a specific instance while allowing improved performance over existing diffusion-based approaches. We utilize our DFMs method to build a multimodal flow-based modeling framework. We apply this capability to the task of protein co-design, wherein we learn a model for jointly generating protein structure and sequence. Our approach achieves state-of-the-art co-design performance while allowing the same multimodal model to be used for flexible generation of the sequence or structure.
Learning Associative Memories with Gradient Descent
Authors: Vivien Cabannes; Berfin Simsek; Alberto Bietti
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: This work focuses on the training dynamics of one associative memory module storing outer products of token embeddings. We reduce this problem to the study of a system of particles, which interact according to properties of the data distribution and correlations between embeddings. Through theory and experiments, we provide several insights. In overparameterized regimes, we obtain logarithmic growth of the ``classification margins.'' Yet, we show that imbalance in token frequencies and memory interferences due to correlated embeddings lead to oscillatory transitory regimes. The oscillations are more pronounced with large step sizes, which can create benign loss spikes, although these learning rates speed up the dynamics and accelerate the asymptotic convergence. We also find that underparameterized regimes lead to suboptimal memorization schemes. Finally, we assess the validity of our findings on small Transformer models.
Open-Vocabulary Calibration for Fine-tuned CLIP
Authors: Shuoyuan Wang; Jindong Wang; Guoqing Wang; Bob Zhang; Kaiyang Zhou; Hongxin Wei
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Vision-language models (VLMs) have emerged as formidable tools, showing their strong capability in handling various open-vocabulary tasks in image recognition, text-driven visual content generation, and visual chatbots, to name a few. In recent years, considerable efforts and resources have been devoted to adaptation methods for improving downstream performance of VLMs, particularly on parameter-efficient fine-tuning methods like prompt learning. However, a crucial aspect that has been largely overlooked is the confidence calibration problem in fine-tuned VLMs, which could greatly reduce reliability when deploying such models in the real world. This paper bridges the gap by systematically investigating the confidence calibration problem in the context of prompt learning and reveals that existing calibration methods are insufficient to address the problem, especially in the open-vocabulary setting. To solve the problem, we present a simple and effective approach called Distance-Aware Calibration (DAC), which is based on scaling the temperature using as guidance the distance between predicted text labels and base classes. The experiments with 7 distinct prompt learning methods applied across 11 diverse downstream datasets demonstrate the effectiveness of DAC, which achieves high efficacy without sacrificing the inference speed.
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Authors: Bowen Jing; Bonnie Berger; Tommi Jaakkola
Venue: ICML 2024 (ICML 2024 Oral)

Abstract: The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly accurate single-state predictors such as AlphaFold and ESMFold and fine-tune them under a custom flow matching framework to obtain sequence-conditioned generative models of protein structure called AlphaFlow and ESMFlow. When trained and evaluated on the PDB, our method provides a superior combination of precision and diversity compared to AlphaFold with MSA subsampling. When further trained on ensembles from all-atom MD, our method accurately captures conformational flexibility, positional distributions, and higher-order ensemble observables for unseen proteins. Moreover, our method can diversify a static PDB structure with faster wall-clock convergence to certain equilibrium properties than replicate MD trajectories, demonstrating its potential as a proxy for expensive physics-based simulations. Code is available at https://github.com/bjing2016/alphaflow.
Adaptive Text Watermark for Large Language Models
Authors: Yepeng Liu; Yuheng Bu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The advancement of Large Language Models (LLMs) has led to increasing concerns about the misuse of AI-generated text, and watermarking LLM-generated text has emerged as a potential solution. However, it is challenging to generate high-quality watermarked text while maintaining robustness, security, and the ability to detect watermarks without prior knowledge of the prompt and model. This paper proposes an adaptive text watermarking strategy to address such a challenge. To improve the text quality and maintain robustness, we adaptively add watermarking to token distributions with high entropy measured by an auxiliary model and keep the low-entropy token distributions untouched. For the sake of security and to further minimize the watermark's impact on text quality, instead of using a fixed green/red list generated from a random secret key, which can be vulnerable to decryption and forgery, we adaptively scale up the output logits based on the semantic embedding of previously generated text using a well designed semantic mapping model. Our experiments involving various LLMs demonstrate that our approach achieves comparable robustness performance to existing watermark methods. Additionally, the text generated by our method has perplexity comparable to that of *un-watermarked* LLMs while maintaining sufficient security.