论文检索

Miscellaneous Aspects of Machine Learning · Representation Learning

Pengyu Li, Xiao Li, Yutong Wang, Qing Qu

We study deep neural networks for the multi-label classification (MLab) task through the lens of neural collapse (NC). Previous works have been restricted to the multi-class classification setting and discovered a prevalent NC phenomenon comprising of the following properties for the last-layer features: (i) the variability of features within every class collapses to zero, (ii) the set of feature means form an equi-angular tight frame (ETF), and (iii) the last layer classifiers collapse to the feature mean upon some scaling. We generalize the study to multi-label learning, and prove for the first time that a generalized NC phenomenon holds with the "pick-all-label'' formulation, which we term as MLab NC. While the ETF geometry remains consistent for features with a single label, multi-label scenarios introduce a unique combinatorial aspect we term the "tag-wise average" property, where the means of features with multiple labels are the scaled averages of means for single-label instances. Theoretically, under proper assumptions on the features, we establish that the only global optimizer of the pick-all-label cross-entropy loss satisfy the multi-label NC. In practice, we demonstrate that our findings can lead to better test performance with more efficient training techniques for MLab learning.

Yuchen Li, Alexandre Kirchmeyer, Aashay Mehta, Yilong Qin, Boris Dadachev, Kishore Papineni, Sanjiv Kumar, Andrej Risteski

Autoregressive language models are the currently dominant paradigm for text generation, however they have some fundamental limitations that cannot be remedied by scale---for example inherently sequential and unidirectional generation. While alternate classes of models have been explored, we have limited mathematical understanding of their fundamental power and limitations. In this paper we focus on Generative Masked Language Models (GMLMs), a non-autoregressive paradigm in which we train a model to fit conditional probabilities of the data distribution via masking, which are subsequently used as inputs to a Markov Chain to draw samples from the model. These models empirically strike a promising speed-quality trade-off as each step can be typically parallelized by decoding the entire sequence in parallel. We develop a mathematical framework for analyzing and improving such models which sheds light on questions of sample complexity and inference speed and quality. Empirically, we adapt the T5 model for iteratively-refined parallel decoding, achieving 2-3x speedup in machine translation with minimal sacrifice in quality compared with autoregressive models. We run careful ablation experiments to give recommendations on key design choices, and make fine-grained observations on the common error modes in connection with our theory. Our mathematical analyses and empirical observations characterize both potentials and limitations of this approach, and can be applied to future works on improving understanding and performance of GMLMs. We released codes for our experiments.

Deep Learning · Large Language Models

Kenneth Li, Samy Jelassi, Hugh Zhang, Sham Kakade, Martin Wattenberg, David Brandfonbrener

We present an approach called Q-probing to adapt a pre-trained language model to maximize a task-specific reward function. At a high level, Q-probing sits between heavier approaches such as finetuning and lighter approaches such as few shot prompting, but can also be combined with either. The idea is to learn a simple linear function on a model's embedding space that can be used to reweight candidate completions. We theoretically show that this sampling procedure is equivalent to a KL-constrained maximization of the Q-probe as the number of samples increases. To train the Q-probes we consider either reward modeling or a class of novel direct policy learning objectives based on importance-weighted policy gradients. With this technique, we see gains in domains with ground-truth rewards (code generation) as well as implicit rewards defined by preference data, even outperforming finetuning in data-limited regimes. Moreover, a Q-probe can be trained on top of an API since it only assumes access to sampling and embeddings. Code: [https://github.com/likenneth/q_probe](https://github.com/likenneth/q_probe).

Deep Learning · Generative Models and Autoencoders

Gen Li, Yu Huang, Timofey Efimov, Yuting Wei, Yuejie Chi, Yuxin Chen

Score-based diffusion models, while achieving remarkable empirical performance, often suffer from low sampling speed, due to extensive function evaluations needed during the sampling phase. Despite a flurry of recent activities towards speeding up diffusion generative modeling in practice, theoretical underpinnings for acceleration techniques remain severely limited. In this paper, we design novel training-free algorithms to accelerate popular deterministic (i.e., DDIM) and stochastic (i.e., DDPM) samplers. Our accelerated deterministic sampler converges at a rate $O(\frac{1}{{T}^2})$ with $T$ the number of steps, improving upon the $O(\frac{1}{T})$ rate for the DDIM sampler; and our accelerated stochastic sampler converges at a rate $O(\frac{1}{T})$, outperforming the rate $O(\frac{1}{\sqrt{T}})$ for the DDPM sampler. The design of our algorithms leverages insights from higher-order approximation, and shares similar intuitions as popular high-order ODE solvers like the DPM-Solver-2. Our theory accommodates $\ell_2$-accurate score estimates, and does not require log-concavity or smoothness on the target distribution.

Deep Learning

yunxin li, Baotian Hu, Haoyuan Shi, Wei Wang, Longyue Wang, Min Zhang

Large Multimodal Models (LMMs) have achieved impressive success in visual reasoning, particularly in visual mathematics. However, problem-solving capabilities in graph theory remain less explored for LMMs, despite being a crucial aspect of mathematical reasoning that requires an accurate understanding of graphical structures and multi-step reasoning on visual graphs. To step forward in this direction, we are the first to design a benchmark named **VisionGraph**, used to explore the capabilities of advanced LMMs in solving multimodal graph theory problems. It encompasses eight complex graph problem tasks, from connectivity to shortest path problems. Subsequently, we present a Description-Program-Reasoning (DPR) chain to enhance the logical accuracy of reasoning processes through graphical structure description generation and algorithm-aware multi-step reasoning. Our extensive study shows that 1) GPT-4V outperforms Gemini Pro in multi-step graph reasoning; 2) All LMMs exhibit inferior perception accuracy for graphical structures, whether in zero/few-shot settings or with supervised fine-tuning (SFT), which further affects problem-solving performance; 3) DPR significantly improves the multi-step graph reasoning capabilities of LMMs and the GPT-4V (DPR) agent achieves SOTA performance.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Yunfan Li, Peng Hu, Dezhong Peng, Jiancheng Lv, Jianping Fan, Xi Peng

The core of clustering lies in incorporating prior knowledge to construct supervision signals. From classic k-means based on data compactness to recent contrastive clustering guided by self-supervision, the evolution of clustering methods intrinsically corresponds to the progression of supervision signals. At present, substantial efforts have been devoted to mining internal supervision signals from data. Nevertheless, the abundant external knowledge such as semantic descriptions, which naturally conduces to clustering, is regrettably overlooked. In this work, we propose leveraging external knowledge as a new supervision signal to guide clustering. To implement and validate our idea, we design an externally guided clustering method (Text-Aided Clustering, TAC), which leverages the textual semantics of WordNet to facilitate image clustering. Specifically, TAC first selects and retrieves WordNet nouns that best distinguish images to enhance the feature discriminability. Then, TAC collaborates text and image modalities by mutually distilling cross-modal neighborhood information. Experiments demonstrate that TAC achieves state-of-the-art performance on five widely used and three more challenging image clustering benchmarks, including the full ImageNet-1K dataset. The code can be accessed at https://github.com/XLearning-SCU/2024-ICML-TAC.

Reinforcement Learning · Function Approximation

Pengyi Li, Jianye Hao, Hongyao Tang, Yan Zheng, Fazl Barez

Combining Evolutionary Algorithms (EAs) and Reinforcement Learning (RL) for policy search has been proven to improve RL performance. However, previous works largely overlook value-based RL in favor of merging EAs with policy-based RL. This paper introduces Value-Evolutionary-Based Reinforcement Learning (VEB-RL) that focuses on the integration of EAs with value-based RL. The framework maintains a population of value functions instead of policies and leverages negative Temporal Difference error as the fitness metric for evolution. The metric is more sample-efficient for population evaluation than cumulative rewards and is closely associated with the accuracy of the value function approximation. Additionally, VEB-RL enables elites of the population to interact with the environment to offer high-quality samples for RL optimization, whereas the RL value function participates in the population's evolution in each generation. Experiments on MinAtar and Atari demonstrate the superiority of VEB-RL in significantly improving DQN, Rainbow, and SPR. Our code is available on https://github.com/yeshenpy/VEB-RL.

Deep Learning · Graph Neural Networks

Xiner Li, Shurui Gui, Youzhi Luo, Shuiwang Ji

Out-of-distribution (OOD) generalization deals with the prevalent learning scenario where test distribution shifts from training distribution. With rising application demands and inherent complexity, graph OOD problems call for specialized solutions. While data-centric methods exhibit performance enhancements on many generic machine learning tasks, there is a notable absence of data augmentation methods tailored for graph OOD generalization. In this work, we propose to achieve graph OOD generalization with the novel design of non-Euclidean-space linear extrapolation. The proposed augmentation strategy extrapolates structure spaces to generate OOD graph data. Our design tailors OOD samples for specific shifts without corrupting underlying causal mechanisms. Theoretical analysis and empirical results evidence the effectiveness of our method in solving target shifts, showing substantial and constant improvements across various graph OOD tasks.

Deep Learning · Generative Models and Autoencoders

yuxin li, Yaoxuan Feng, Bo Chen, Wenchao Chen, Yubiao Wang, Xinyue Hu, baolin sun, QuChunhui, Mingyuan Zhou

Multi-class unsupervised anomaly detection aims to create a unified model for identifying anomalies in objects from multiple classes when only normal data is available. In such a challenging setting, widely used reconstruction-based networks persistently grapple with the "identical shortcut" problem, wherein the infiltration of abnormal information from the condition biases the output towards an anomalous distribution. In response to this critical challenge, we introduce a Vague Prototype-Oriented Diffusion Model (VPDM) that extracts only fundamental information from the condition to prevent the occurrence of the "identical shortcut" problem from the input layer. This model leverages prototypes that contain only vague information about the target as the initial condition. Subsequently, a novel conditional diffusion model is introduced to incrementally enhance details based on vague conditions. Finally, a Vague Prototype-Oriented Optimal Transport (VPOT) method is proposed to provide more accurate information about conditions. All these components are seamlessly integrated into a unified optimization objective. The effectiveness of our approach is demonstrated across diverse datasets, including the MVTec, VisA, and MPDD benchmarks, achieving state-of-the-art results.

Theory · Game Theory

Boning Li, Zhixuan Fang, Longbo Huang

Effective action abstraction is crucial in tackling challenges associated with large action spaces in Imperfect Information Extensive-Form Games (IIEFGs). However, due to the vast state space and computational complexity in IIEFGs, existing methods often rely on fixed abstractions, resulting in sub-optimal performance. In response, we introduce RL-CFR, a novel reinforcement learning (RL) approach for dynamic action abstraction. RL-CFR builds upon our innovative Markov Decision Process (MDP) formulation, with states corresponding to public information and actions represented as feature vectors indicating specific action abstractions. The reward is defined as the expected payoff difference between the selected and default action abstractions. RL-CFR constructs a game tree with RL-guided action abstractions and utilizes counterfactual regret minimization (CFR) for strategy derivation. Impressively, it can be trained from scratch, achieving higher expected payoff without increased CFR solving time. In experiments on Heads-up No-limit Texas Hold'em, RL-CFR outperforms ReBeL's replication and Slumbot, demonstrating significant win-rate margins of $64\pm 11$ and $84\pm 17$ mbb/hand, respectively.

Probabilistic Methods · Monte Carlo and Sampling Methods

Lingxiao Li, Raaz Dwivedi, Lester Mackey

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.

Reinforcement Learning · Multi-agent

Wenzhe Li, Zihan Ding, Seth Karten, Chi Jin

Recent advances in reinforcement learning (RL) heavily rely on a variety of well-designed benchmarks, which provide environmental platforms and consistent criteria to evaluate existing and novel algorithms. Specifically, in multi-agent RL (MARL), a plethora of benchmarks based on cooperative games have spurred the development of algorithms that improve the scalability of cooperative multi-agent systems. However, for the competitive setting, a lightweight and open-sourced benchmark with challenging gaming dynamics and visual inputs has not yet been established. In this work, we present FightLadder, a real-time fighting game platform, to empower competitive MARL research. Along with the platform, we provide implementations of state-of-the-art MARL algorithms for competitive games, as well as a set of evaluation metrics to characterize the performance and exploitability of agents. We demonstrate the feasibility of this platform by training a general agent that consistently defeats 12 built-in characters in single-player mode, and expose the difficulty of training a non-exploitable agent without human knowledge and demonstrations in two-player mode. FightLadder provides meticulously designed environments to address critical challenges in competitive MARL research, aiming to catalyze a new era of discovery and advancement in the field. Videos and code at https://sites.google.com/view/fightladder/home.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Changchun Li, Yuanchao Dai, Lei Feng, Ximing Li, Bing Wang, Jihong Ouyang

Positive and Unlabeled (PU) learning refers to a special case of binary classification, and technically, it aims to induce a binary classifier from a few labeled positive training instances and loads of unlabeled instances. In this paper, we derive a theorem indicating that the probability boundary of the asymmetric disambiguation-free expected risk of PU learning is controlled by its asymmetric penalty, and we further empirically evaluated this theorem. Inspired by the theorem and its empirical evaluations, we propose an easy-to-implement two-stage PU learning method, namely **P**ositive and **U**nlabeled **L**earning with **C**ontrolled **P**robability **B**oundary **F**ence (**PULCPBF**). In the first stage, we train a set of weak binary classifiers concerning different probability boundaries by minimizing the asymmetric disambiguation-free empirical risks with specific asymmetric penalty values. We can interpret these induced weak binary classifiers as a probability boundary fence. For each unlabeled instance, we can use the predictions to locate its class posterior probability and generate a stochastic label. In the second stage, we train a strong binary classifier over labeled positive training instances and all unlabeled instances with stochastic labels in a self-training manner. Extensive empirical results demonstrate that PULCPBF can achieve competitive performance compared with the existing PU learning baselines.

Applications · Chemistry and Drug Discovery

Jiahan Li, Chaoran Cheng, Zuofan Wu, Ruihan Guo, Shitong Luo, Zhizhou Ren, Jian Peng, Jianzhu Ma

Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug discovery. In this work, we present *PepFlow*, the first multi-modal deep generative model grounded in the flow-matching framework for the design of full-atom peptides that target specific protein receptors. Drawing inspiration from the crucial roles of residue backbone orientations and side-chain dynamics in protein-peptide interactions, we characterize the peptide structure using rigid backbone frames within the $\mathrm{SE}(3)$ manifold and side-chain angles on high-dimensional tori. Furthermore, we represent discrete residue types in the peptide sequence as categorical distributions on the probability simplex. By learning the joint distributions of each modality using derived flows and vector fields on corresponding manifolds, our method excels in the fine-grained design of full-atom peptides. Harnessing the multi-modal paradigm, our approach adeptly tackles various tasks such as fix-backbone sequence design and side-chain packing through partial sampling. Through meticulously crafted experiments, we demonstrate that *PepFlow* exhibits superior performance in comprehensive benchmarks, highlighting its significant potential in computational peptide design and analysis.

Theory · Online Learning and Bandits

Yuantong Li, Guang Cheng, Xiaowu Dai

In this paper, we propose a new recommendation algorithm for addressing the problem of two-sided online matching markets with complementary preferences and quota constraints, where agents' preferences are unknown a priori and must be learned from data. The presence of mixed quota and complementary preferences constraints can lead to instability in the matching process, making this problem challenging to solve. To overcome this challenge, we formulate the problem as a bandit learning framework and propose the Multi-agent Multi-type Thompson Sampling (MMTS) algorithm. The algorithm combines the strengths of Thompson Sampling for exploration with a new double matching technique to provide a stable matching outcome. Our theoretical analysis demonstrates the effectiveness of MMTS as it can achieve stability and has a total $\widetilde{\mathcal{O}}(Q{\sqrt{K_{\max}T}})$-Bayesian regret with high probability, which exhibits linearity with respect to the total firm's quota $Q$, the square root of the maximum size of available type workers $\sqrt{K_{\max}}$ and time horizon $T$. In addition, simulation studies also demonstrate MMTS' effectiveness in various settings. We provide code used in our experiments https://github.com/Likelyt/Double-Matching.

Deep Learning · Large Language Models

Wenshuo Li, Xinghao Chen, Han Shu, Yehui Tang, Yunhe Wang

Large language models (LLM) have recently attracted significant attention in the field of artificial intelligence. However, the training process of these models poses significant challenges in terms of computational and storage capacities, thus compressing checkpoints has become an urgent problem. In this paper, we propose a novel Extreme Checkpoint Compression (ExCP) framework, which significantly reduces the required storage of training checkpoints while achieving nearly lossless performance. We first calculate the residuals of adjacent checkpoints to obtain the essential but sparse information for higher compression ratio. To further excavate the redundancy parameters in checkpoints, we then propose a weight-momentum joint shrinking method to utilize another important information during the model optimization, i.e., momentum. In particular, we exploit the information of both model and optimizer to discard as many parameters as possible while preserving critical information to ensure optimal performance. Furthermore, we utilize non-uniform quantization to further compress the storage of checkpoints. We extensively evaluate our proposed ExCP framework on several models ranging from 410M to 7B parameters and demonstrate significant storage reduction while maintaining strong performance. For instance, we achieve approximately $70\times$ compression for the Pythia-410M model, with the final performance being as accurate as the original model on various downstream tasks. Codes will be available at https://github.com/Gaffey/ExCP.

Social Aspects · Trustworthy Machine Learning

Yangyi Li, Aobo Chen, Wei Qian, Chenxu Zhao, Divya Lidder, Mengdi Huai

The efficient and theoretically sound uncertainty quantification is crucial for building trust in deep learning models. This has spurred a growing interest in conformal prediction (CP), a powerful technique that provides a model-agnostic and distribution-free method for obtaining conformal prediction sets with theoretical guarantees. However, the vulnerabilities of such CP methods with regard to dedicated data poisoning attacks have not been studied previously. To bridge this gap, for the first time, we in this paper propose a new class of black-box data poisoning attacks against CP, where the adversary aims to cause the desired manipulations of some specific examples' prediction uncertainty results (instead of misclassifications). Additionally, we design novel optimization frameworks for our proposed attacks. Further, we conduct extensive experiments to validate the effectiveness of our attacks on various settings (e.g., the full and split CP settings). Notably, our extensive experiments show that our attacks are more effective in manipulating uncertainty results than traditional poisoning attacks that aim at inducing misclassifications, and existing defenses against conventional attacks are ineffective against our proposed attacks.

Deep Learning · Large Language Models

hanqi li, Lu Chen, Da Ma, Zijian Wu, Su Zhu, Kai Yu

Large language models have ushered in a new era of artificial intelligence research. However, their substantial training costs hinder further development and widespread adoption. In this paper, inspired by the redundancy in the parameters of large language models, we propose a novel training paradigm: Evolving Subnetwork Training (EST). EST samples subnetworks from the layers of the large language model and from commonly used modules within each layer, Multi-Head Attention (MHA) and Multi-Layer Perceptron (MLP). By gradually increasing the size of the subnetworks during the training process, EST can save the cost of training. We apply EST to train GPT2 model and TinyLlama model, resulting in 26.7% FLOPs saving for GPT2 and 25.0% for TinyLlama without an increase in loss on the pre-training dataset. Moreover, EST leads to performance improvements in downstream tasks, indicating that it benefits generalization. Additionally, we provide intuitive theoretical studies based on training dynamics and Dropout theory to ensure the feasibility of EST.

Xiang Li, Yinpeng Chen, Chung-Ching Lin, Hao Chen, Kai Hu, Rita Singh, Bhiksha Raj, Lijuan Wang, Zicheng Liu

This paper presents a novel approach to object completion, with the primary goal of reconstructing a complete object from its partially visible components. Our method, named MaskComp, delineates the completion process through iterative stages of generation and segmentation. In each iteration, the object mask is provided as an additional condition to boost image generation, and, in return, the generated images can lead to a more accurate mask by fusing the segmentation of images. We demonstrate that the combination of one generation and one segmentation stage effectively functions as a mask denoiser. Through alternation between the generation and segmentation stages, the partial object mask is progressively refined, providing precise shape guidance and yielding superior object completion results. Our experiments demonstrate the superiority of MaskComp over existing approaches, e.g., ControlNet and Stable Diffusion, establishing it as an effective solution for object completion.

Applications · Computer Vision

Yuke Li, Guangyi Chen, Ben Abramowitz, Stefano Anzellotti, Donglai Wei

Few-shot action recognition aims at quickly adapting a pre-trained model to the novel data with a distribution shift using only a limited number of samples. Key challenges include how to identify and leverage the transferable knowledge learned by the pre-trained model. We therefore propose CDTD, or Causal Domain-Invariant Temporal Dynamics for knowledge transfer. To identify the temporally invariant and variant representations, we employ the causal representation learning methods for unsupervised pertaining, and then tune the classifier with supervisions in next stage. Specifically, we assume the domain information can be well estimated and the pre-trained temporal dynamic generation and transition models can be well transferred. During adaptation, we fix the transferable temporal dynamics and update the image encoder and domain estimator. The efficacy of our approach is revealed by the superior accuracy of CDTD over leading alternatives across standard few-shot action recognition datasets.