Yifei Wang

Yifei Wang, Qi Zhang, Yisen Wang et al. · mit

Recently, contrastive learning has risen to be a promising approach for large-scale self-supervised learning. However, theoretical understanding of how it works is still unclear. In this paper, we propose a new guarantee on the downstream performance without resorting to the conditional independence assumption that is widely adopted in previous work but hardly holds in practice. Our new theory hinges on the insight that the support of different intra-class samples will become more overlapped under aggressive data augmentations, thus simply aligning the positive samples (augmented views of the same sample) could make contrastive learning cluster intra-class samples together. Based on this augmentation overlap perspective, theoretically, we obtain asymptotically closed bounds for downstream performance under weaker assumptions, and empirically, we propose an unsupervised model selection metric ARC that aligns well with downstream accuracy. Our theory suggests an alternative understanding of contrastive learning: the role of aligning positive samples is more like a surrogate task than an ultimate goal, and the overlapped augmented views (i.e., the chaos) create a ladder for contrastive learning to gradually learn class-separated representations. The code for computing ARC is available at https://github.com/zhangq327/ARC.

Yifei Wang, Qi Zhang, Tianqi Du et al. · mit

In recent years, contrastive learning achieves impressive results on self-supervised visual representation learning, but there still lacks a rigorous understanding of its learning dynamics. In this paper, we show that if we cast a contrastive objective equivalently into the feature space, then its learning dynamics admits an interpretable form. Specifically, we show that its gradient descent corresponds to a specific message passing scheme on the corresponding augmentation graph. Based on this perspective, we theoretically characterize how contrastive learning gradually learns discriminative features with the alignment update and the uniformity update. Meanwhile, this perspective also establishes an intriguing connection between contrastive learning and Message Passing Graph Neural Networks (MP-GNNs). This connection not only provides a unified understanding of many techniques independently developed in each community, but also enables us to borrow techniques from MP-GNNs to design new contrastive learning variants, such as graph attention, graph rewiring, jumpy knowledge techniques, etc. We believe that our message passing perspective not only provides a new theoretical understanding of contrastive learning dynamics, but also bridges the two seemingly independent areas together, which could inspire more interleaving studies to benefit from each other. The code is available at https://github.com/PKU-ML/Message-Passing-Contrastive-Learning.

Qi Zhang, Yifei Wang, Yisen Wang · mit

Masked Autoencoders (MAE) based on a reconstruction task have risen to be a promising paradigm for self-supervised learning (SSL) and achieve state-of-the-art performance across different benchmark datasets. However, despite its impressive empirical success, there is still limited theoretical understanding of it. In this paper, we propose a theoretical understanding of how masking matters for MAE to learn meaningful features. We establish a close connection between MAE and contrastive learning, which shows that MAE implicit aligns the mask-induced positive pairs. Built upon this connection, we develop the first downstream guarantees for MAE methods, and analyze the effect of mask ratio. Besides, as a result of the implicit alignment, we also point out the dimensional collapse issue of MAE, and propose a Uniformity-enhanced MAE (U-MAE) loss that can effectively address this issue and bring significant improvements on real-world datasets, including CIFAR-10, ImageNet-100, and ImageNet-1K. Code is available at (https://github.com/zhangq327/U-MAE).

Yichuan Mo, Dongxian Wu, Yifei Wang et al. · mit

Vision Transformers (ViTs) have recently achieved competitive performance in broad vision tasks. Unfortunately, on popular threat models, naturally trained ViTs are shown to provide no more adversarial robustness than convolutional neural networks (CNNs). Adversarial training is still required for ViTs to defend against such adversarial attacks. In this paper, we provide the first and comprehensive study on the adversarial training recipe of ViTs via extensive evaluation of various training techniques across benchmark datasets. We find that pre-training and SGD optimizer are necessary for ViTs' adversarial training. Further considering ViT as a new type of model architecture, we investigate its adversarial robustness from the perspective of its unique architectural components. We find, when randomly masking gradients from some attention blocks or masking perturbations on some patches during adversarial training, the adversarial robustness of ViTs can be remarkably improved, which may potentially open up a line of work to explore the architectural information inside the newly designed models like ViTs. Our code is available at https://github.com/mo666666/When-Adversarial-Training-Meets-Vision-Transformers.

Zeming Wei, Yifei Wang, Yiwen Guo et al. · mit, pku

Adversarial training has been widely acknowledged as the most effective method to improve the adversarial robustness against adversarial examples for Deep Neural Networks (DNNs). So far, most existing works focus on enhancing the overall model robustness, treating each class equally in both the training and testing phases. Although revealing the disparity in robustness among classes, few works try to make adversarial training fair at the class level without sacrificing overall robustness. In this paper, we are the first to theoretically and empirically investigate the preference of different classes for adversarial configurations, including perturbation margin, regularization, and weight averaging. Motivated by this, we further propose a \textbf{C}lass-wise calibrated \textbf{F}air \textbf{A}dversarial training framework, named CFA, which customizes specific training configurations for each class automatically. Experiments on benchmark datasets demonstrate that our proposed CFA can improve both overall robustness and fairness notably over other state-of-the-art methods. Code is available at \url{https://github.com/PKU-ML/CFA}.

Xiaojun Guo, Yifei Wang, Tianqi Du et al. · mit

Oversmoothing is a common phenomenon in a wide range of Graph Neural Networks (GNNs) and Transformers, where performance worsens as the number of layers increases. Instead of characterizing oversmoothing from the view of complete collapse in which representations converge to a single point, we dive into a more general perspective of dimensional collapse in which representations lie in a narrow cone. Accordingly, inspired by the effectiveness of contrastive learning in preventing dimensional collapse, we propose a novel normalization layer called ContraNorm. Intuitively, ContraNorm implicitly shatters representations in the embedding space, leading to a more uniform distribution and a slighter dimensional collapse. On the theoretical analysis, we prove that ContraNorm can alleviate both complete collapse and dimensional collapse under certain conditions. Our proposed normalization layer can be easily integrated into GNNs and Transformers with negligible parameter overhead. Experiments on various real-world datasets demonstrate the effectiveness of our proposed ContraNorm. Our implementation is available at https://github.com/PKU-ML/ContraNorm.

Zhijian Zhuo, Yifei Wang, Jinwen Ma et al. · mit

Recently, a variety of methods under the name of non-contrastive learning (like BYOL, SimSiam, SwAV, DINO) show that when equipped with some asymmetric architectural designs, aligning positive pairs alone is sufficient to attain good performance in self-supervised visual learning. Despite some understandings of some specific modules (like the predictor in BYOL), there is yet no unified theoretical understanding of how these seemingly different asymmetric designs can all avoid feature collapse, particularly considering methods that also work without the predictor (like DINO). In this work, we propose a unified theoretical understanding for existing variants of non-contrastive learning. Our theory named Rank Differential Mechanism (RDM) shows that all these asymmetric designs create a consistent rank difference in their dual-branch output features. This rank difference will provably lead to an improvement of effective dimensionality and alleviate either complete or dimensional feature collapse. Different from previous theories, our RDM theory is applicable to different asymmetric designs (with and without the predictor), and thus can serve as a unified understanding of existing non-contrastive learning methods. Besides, our RDM theory also provides practical guidelines for designing many new non-contrastive variants. We show that these variants indeed achieve comparable performance to existing methods on benchmark datasets, and some of them even outperform the baselines. Our code is available at \url{https://github.com/PKU-ML/Rank-Differential-Mechanism}.

Rundong Luo, Yifei Wang, Yisen Wang · mit

Recent works have shown that self-supervised learning can achieve remarkable robustness when integrated with adversarial training (AT). However, the robustness gap between supervised AT (sup-AT) and self-supervised AT (self-AT) remains significant. Motivated by this observation, we revisit existing self-AT methods and discover an inherent dilemma that affects self-AT robustness: either strong or weak data augmentations are harmful to self-AT, and a medium strength is insufficient to bridge the gap. To resolve this dilemma, we propose a simple remedy named DYNACL (Dynamic Adversarial Contrastive Learning). In particular, we propose an augmentation schedule that gradually anneals from a strong augmentation to a weak one to benefit from both extreme cases. Besides, we adopt a fast post-processing stage for adapting it to downstream tasks. Through extensive experiments, we show that DYNACL can improve state-of-the-art self-AT robustness by 8.84% under Auto-Attack on the CIFAR-10 dataset, and can even outperform vanilla supervised adversarial training for the first time. Our code is available at \url{https://github.com/PKU-ML/DYNACL}.

Qi Zhang, Yifei Wang, Yisen Wang · mit

Multi-modal contrastive learning (MMCL) has recently garnered considerable interest due to its superior performance in visual tasks, achieved by embedding multi-modal data, such as visual-language pairs. However, there still lack theoretical understandings of how MMCL extracts useful visual representation from multi-modal pairs, and particularly, how MMCL outperforms previous approaches like self-supervised contrastive learning (SSCL). In this paper, by drawing an intrinsic connection between MMCL and asymmetric matrix factorization, we establish the first generalization guarantees of MMCL for visual downstream tasks. Based on this framework, we further unify MMCL and SSCL by showing that MMCL implicitly performs SSCL with (pseudo) positive pairs induced by text pairs. Through this unified perspective, we characterize the advantage of MMCL by showing that text pairs induce more semantically consistent and diverse positive pairs, which, according to our analysis, provably benefit downstream generalization. Inspired by this finding, we propose CLIP-guided resampling methods to significantly improve the downstream performance of SSCL on ImageNet by leveraging multi-modal information. Code is available at https://github.com/PKU-ML/CLIP-Help-SimCLR.

Qixun Wang, Yifei Wang, Hong Zhu et al. · mit

Deep models often fail to generalize well in test domains when the data distribution differs from that in the training domain. Among numerous approaches to address this Out-of-Distribution (OOD) generalization problem, there has been a growing surge of interest in exploiting Adversarial Training (AT) to improve OOD performance. Recent works have revealed that the robust model obtained by conducting sample-wise AT also retains transferability to biased test domains. In this paper, we empirically show that sample-wise AT has limited improvement on OOD performance. Specifically, we find that AT can only maintain performance at smaller scales of perturbation while Universal AT (UAT) is more robust to larger-scale perturbations. This provides us with clues that adversarial perturbations with universal (low dimensional) structures can enhance the robustness against large data distribution shifts that are common in OOD scenarios. Inspired by this, we propose two AT variants with low-rank structures to train OOD-robust models. Extensive experiments on DomainBed benchmark show that our proposed approaches outperform Empirical Risk Minimization (ERM) and sample-wise AT. Our code is available at https://github.com/NOVAglow646/NIPS22-MAT-and-LDAT-for-OOD.

Qi Chen, Yifei Wang, Yisen Wang et al. · mit, pku

Due to the over-smoothing issue, most existing graph neural networks can only capture limited dependencies with their inherently finite aggregation layers. To overcome this limitation, we propose a new kind of graph convolution, called Graph Implicit Nonlinear Diffusion (GIND), which implicitly has access to infinite hops of neighbors while adaptively aggregating features with nonlinear diffusion to prevent over-smoothing. Notably, we show that the learned representation can be formalized as the minimizer of an explicit convex optimization objective. With this property, we can theoretically characterize the equilibrium of our GIND from an optimization perspective. More interestingly, we can induce new structural variants by modifying the corresponding optimization objective. To be specific, we can embed prior properties to the equilibrium, as well as introducing skip connections to promote training stability. Extensive experiments show that GIND is good at capturing long-range dependencies, and performs well on both homophilic and heterophilic graphs with nonlinear diffusion. Moreover, we show that the optimization-induced variants of our models can boost the performance and improve training stability and efficiency as well. As a result, our GIND obtains significant improvements on both node-level and graph-level tasks.

Yifei Wang, Yisen Wang, Jiansheng Yang et al. · mit

Adversarial Training (AT) is known as an effective approach to enhance the robustness of deep neural networks. Recently researchers notice that robust models with AT have good generative ability and can synthesize realistic images, while the reason behind it is yet under-explored. In this paper, we demystify this phenomenon by developing a unified probabilistic framework, called Contrastive Energy-based Models (CEM). On the one hand, we provide the first probabilistic characterization of AT through a unified understanding of robustness and generative ability. On the other hand, our unified framework can be extended to the unsupervised scenario, which interprets unsupervised contrastive learning as an important sampling of CEM. Based on these, we propose a principled method to develop adversarial learning and sampling methods. Experiments show that the sampling methods derived from our framework improve the sample quality in both supervised and unsupervised learning. Notably, our unsupervised adversarial sampling method achieves an Inception score of 9.61 on CIFAR-10, which is superior to previous energy-based models and comparable to state-of-the-art generative models.

Yifei Wang, Qichao Ying, Zhenxing Qian et al. · mit

Videos can be easily tampered, copied and redistributed by attackers for illegal and monetary usage. Such behaviors severely jeopardize the interest of content owners. Despite huge efforts made in digital video watermarking for copyright protection, typical distortions in video transmission including signal attacks, geometric attacks and temporal synchronization attacks can still easily erase the embedded signal. Among them, temporal synchronization attacks which include frame dropping, frame insertion and frame rate conversion is one of the most prevalent attacks. To address this issue, we present a new video watermarking based on joint Dual-Tree Cosine Wavelet Transformation (DTCWT) and Singular Value Decomposition (SVD), which is resistant to frame rate conversion. We first extract a set of candidate coefficient by applying SVD decomposition after DTCWT transform. Then, we simulate the watermark embedding by adjusting the shape of candidate coefficient. Finally, we perform group-level watermarking that includes moderate temporal redundancy to resist temporal desynchronization attacks. Extensive experimental results show that the proposed scheme is more resilient to temporal desynchronization attacks and performs better than the existing blind video watermarking schemes.

Xiaojun Guo, Yifei Wang, Zeming Wei et al. · pku

With the prosperity of contrastive learning for visual representation learning (VCL), it is also adapted to the graph domain and yields promising performance. However, through a systematic study of various graph contrastive learning (GCL) methods, we observe that some common phenomena among existing GCL methods that are quite different from the original VCL methods, including 1) positive samples are not a must for GCL; 2) negative samples are not necessary for graph classification, neither for node classification when adopting specific normalization modules; 3) data augmentations have much less influence on GCL, as simple domain-agnostic augmentations (e.g., Gaussian noise) can also attain fairly good performance. By uncovering how the implicit inductive bias of GNNs works in contrastive learning, we theoretically provide insights into the above intriguing properties of GCL. Rather than directly porting existing VCL methods to GCL, we advocate for more attention toward the unique architecture of graph learning and consider its implicit influence when designing GCL methods. Code is available at https: //github.com/PKU-ML/ArchitectureMattersGCL.

Jialin Yang, Dongfu Jiang, Lipeng He et al. · amazon-science, utoronto

As Large Language Models (LLMs) become integral to software development workflows, their ability to generate structured outputs has become critically important. We introduce StructEval, a comprehensive benchmark for evaluating LLMs' capabilities in producing both non-renderable (JSON, YAML, CSV) and renderable (HTML, React, SVG) structured formats. Unlike prior benchmarks, StructEval systematically evaluates structural fidelity across diverse formats through two paradigms: 1) generation tasks, producing structured output from natural language prompts, and \textbf{2)} conversion tasks, translating between structured formats. Our benchmark encompasses 18 formats and 44 types of task, with novel metrics for format adherence and structural correctness. Results reveal significant performance gaps-even state-of-the-art models like o1-mini achieve only 75.58 average score, with open-source alternatives lagging approximately 10 points behind. We find generation tasks more challenging than conversion tasks, and producing correct visual content more difficult than generating text-only structures.

Matthias Eisenmann, Annika Reinke, Vivienn Weru et al. · utoronto

The number of international benchmarking competitions is steadily increasing in various fields of machine learning (ML) research and practice. So far, however, little is known about the common practice as well as bottlenecks faced by the community in tackling the research questions posed. To shed light on the status quo of algorithm development in the specific field of biomedical imaging analysis, we designed an international survey that was issued to all participants of challenges conducted in conjunction with the IEEE ISBI 2021 and MICCAI 2021 conferences (80 competitions in total). The survey covered participants' expertise and working environments, their chosen strategies, as well as algorithm characteristics. A median of 72% challenge participants took part in the survey. According to our results, knowledge exchange was the primary incentive (70%) for participation, while the reception of prize money played only a minor role (16%). While a median of 80 working hours was spent on method development, a large portion of participants stated that they did not have enough time for method development (32%). 25% perceived the infrastructure to be a bottleneck. Overall, 94% of all solutions were deep learning-based. Of these, 84% were based on standard architectures. 43% of the respondents reported that the data samples (e.g., images) were too large to be processed at once. This was most commonly addressed by patch-based training (69%), downsampling (37%), and solving 3D analysis tasks as a series of 2D tasks. K-fold cross-validation on the training set was performed by only 37% of the participants and only 50% of the participants performed ensembling based on multiple identical models (61%) or heterogeneous models (39%). 48% of the respondents applied postprocessing steps.

Yifei Wang, Tavor Baharav, Yanjun Han et al. · stanford

In the infinite-armed bandit problem, each arm's average reward is sampled from an unknown distribution, and each arm can be sampled further to obtain noisy estimates of the average reward of that arm. Prior work focuses on identifying the best arm, i.e., estimating the maximum of the average reward distribution. We consider a general class of distribution functionals beyond the maximum, and propose unified meta algorithms for both the offline and online settings, achieving optimal sample complexities. We show that online estimation, where the learner can sequentially choose whether to sample a new or existing arm, offers no advantage over the offline setting for estimating the mean functional, but significantly reduces the sample complexity for other functionals such as the median, maximum, and trimmed mean. The matching lower bounds utilize several different Wasserstein distances. For the special case of median estimation, we identify a curious thresholding phenomenon on the indistinguishability between Gaussian convolutions with respect to the noise level, which may be of independent interest.

Jingyi Cui, Weiran Huang, Yifei Wang et al. · mit

Contrastive learning has shown outstanding performances in both supervised and unsupervised learning, and has recently been introduced to solve weakly supervised learning problems such as semi-supervised learning and noisy label learning. Despite the empirical evidence showing that semi-supervised labels improve the representations of contrastive learning, it remains unknown if noisy supervised information can be directly used in training instead of after manual denoising. Therefore, to explore the mechanical differences between semi-supervised and noisy-labeled information in helping contrastive learning, we establish a unified theoretical framework of contrastive learning under weak supervision. Specifically, we investigate the most intuitive paradigm of jointly training supervised and unsupervised contrastive losses. By translating the weakly supervised information into a similarity graph under the framework of spectral clustering based on the posterior probability of weak labels, we establish the downstream classification error bound. We prove that semi-supervised labels improve the downstream error bound whereas noisy labels have limited effects under such a paradigm. Our theoretical findings here provide new insights for the community to rethink the role of weak supervision in helping contrastive learning.

Zeming Wei, Yifei Wang, Ang Li et al. · pku

Large Language Models (LLMs) have shown remarkable success in various tasks, yet their safety and the risk of generating harmful content remain pressing concerns. In this paper, we delve into the potential of In-Context Learning (ICL) to modulate the alignment of LLMs. Specifically, we propose the In-Context Attack (ICA) which employs harmful demonstrations to subvert LLMs, and the In-Context Defense (ICD) which bolsters model resilience through examples that demonstrate refusal to produce harmful responses. We offer theoretical insights to elucidate how a limited set of in-context demonstrations can pivotally influence the safety alignment of LLMs. Through extensive experiments, we demonstrate the efficacy of ICA and ICD in respectively elevating and mitigating the success rates of jailbreaking prompts. Our findings illuminate the profound influence of ICL on LLM behavior, opening new avenues for improving the safety of LLMs.

Lin Li, Yifei Wang, Chawin Sitawarin et al.

Existing works have made great progress in improving adversarial robustness, but typically test their method only on data from the same distribution as the training data, i.e. in-distribution (ID) testing. As a result, it is unclear how such robustness generalizes under input distribution shifts, i.e. out-of-distribution (OOD) testing. This omission is concerning as such distribution shifts are unavoidable when methods are deployed in the wild. To address this issue we propose a benchmark named OODRobustBench to comprehensively assess OOD adversarial robustness using 23 dataset-wise shifts (i.e. naturalistic shifts in input distribution) and 6 threat-wise shifts (i.e., unforeseen adversarial threat models). OODRobustBench is used to assess 706 robust models using 60.7K adversarial evaluations. This large-scale analysis shows that: 1) adversarial robustness suffers from a severe OOD generalization issue; 2) ID robustness correlates strongly with OOD robustness in a positive linear way. The latter enables the prediction of OOD robustness from ID robustness. We then predict and verify that existing methods are unlikely to achieve high OOD robustness. Novel methods are therefore required to achieve OOD robustness beyond our prediction. To facilitate the development of these methods, we investigate a wide range of techniques and identify several promising directions. Code and models are available at: https://github.com/OODRobustBench/OODRobustBench.

Shiji Xin, Yifei Wang, Jingtong Su et al. · mit

Despite impressive success in many tasks, deep learning models are shown to rely on spurious features, which will catastrophically fail when generalized to out-of-distribution (OOD) data. Invariant Risk Minimization (IRM) is proposed to alleviate this issue by extracting domain-invariant features for OOD generalization. Nevertheless, recent work shows that IRM is only effective for a certain type of distribution shift (e.g., correlation shift) while it fails for other cases (e.g., diversity shift). Meanwhile, another thread of method, Adversarial Training (AT), has shown better domain transfer performance, suggesting that it has the potential to be an effective candidate for extracting domain-invariant features. This paper investigates this possibility by exploring the similarity between the IRM and AT objectives. Inspired by this connection, we propose Domainwise Adversarial Training (DAT), an AT-inspired method for alleviating distribution shift by domain-specific perturbations. Extensive experiments show that our proposed DAT can effectively remove domain-varying features and improve OOD generalization under both correlation shift and diversity shift.

Yifei Wang, Peng Chen, Mert Pilanci et al. · mit

The computation of Wasserstein gradient direction is essential for posterior sampling problems and scientific computing. The approximation of the Wasserstein gradient with finite samples requires solving a variational problem. We study the variational problem in the family of two-layer networks with squared-ReLU activations, towards which we derive a semi-definite programming (SDP) relaxation. This SDP can be viewed as an approximation of the Wasserstein gradient in a broader function family including two-layer networks. By solving the convex SDP, we obtain the optimal approximation of the Wasserstein gradient direction in this class of functions. Numerical experiments including PDE-constrained Bayesian inference and parameter estimation in COVID-19 modeling demonstrate the effectiveness of the proposed method.

Yangxiao Cai, Peng Liang, Yifei Wang et al.

With the advancements of Large Language Models (LLMs), an increasing number of open-source software projects are using LLMs as their core functional component. Although research and practice on LLMs are capturing considerable interest, no dedicated studies explored the challenges faced by practitioners of LLM open-source projects, the causes of these challenges, and potential solutions. To fill this research gap, we conducted an empirical study to understand the issues that practitioners encounter when developing and using LLM open-source software, the possible causes of these issues, and potential solutions. We collected all closed issues from 15 LLM open-source projects and labelled issues that met our requirements. We then randomly selected 994 issues from the labelled issues as the sample for data extraction and analysis to understand the prevalent issues, their underlying causes, and potential solutions. Our study results show that (1) Model Issue is the most common issue faced by practitioners, (2) Model Problem, Configuration and Connection Problem, and Feature and Method Problem are identified as the most frequent causes of the issues, and (3) Optimize Model is the predominant solution to the issues. Based on the study results, we provide implications for practitioners and researchers of LLM open-source projects.

Yifei Wang, Yixuan Hua, Emmanuel Candés et al. · mit

The practice of deep learning has shown that neural networks generalize remarkably well even with an extreme number of learned parameters. This appears to contradict traditional statistical wisdom, in which a trade-off between model complexity and fit to the data is essential. We aim to address this discrepancy by adopting a convex optimization and sparse recovery perspective. We consider the training and generalization properties of two-layer ReLU networks with standard weight decay regularization. Under certain regularity assumptions on the data, we show that ReLU networks with an arbitrary number of parameters learn only simple models that explain the data. This is analogous to the recovery of the sparsest linear model in compressed sensing. For ReLU networks and their variants with skip connections or normalization layers, we present isometry conditions that ensure the exact recovery of planted neurons. For randomly generated data, we show the existence of a phase transition in recovering planted neural network models, which is easy to describe: whenever the ratio between the number of samples and the dimension exceeds a numerical threshold, the recovery succeeds with high probability; otherwise, it fails with high probability. Surprisingly, ReLU networks learn simple and sparse models that generalize well even when the labels are noisy . The phase transition phenomenon is confirmed through numerical experiments.

Jiangyan Ma, Yifei Wang, Yisen Wang

Spectral embedding is a powerful graph embedding technique that has received a lot of attention recently due to its effectiveness on Graph Transformers. However, from a theoretical perspective, the universal expressive power of spectral embedding comes at the price of losing two important invariance properties of graphs, sign and basis invariance, which also limits its effectiveness on graph data. To remedy this issue, many previous methods developed costly approaches to learn new invariants and suffer from high computation complexity. In this work, we explore a minimal approach that resolves the ambiguity issues by directly finding canonical directions for the eigenvectors, named Laplacian Canonization (LC). As a pure pre-processing method, LC is light-weighted and can be applied to any existing GNNs. We provide a thorough investigation, from theory to algorithm, on this approach, and discover an efficient algorithm named Maximal Axis Projection (MAP) that works for both sign and basis invariance and successfully canonizes more than 90% of all eigenvectors. Experiments on real-world benchmark datasets like ZINC, MOLTOX21, and MOLPCBA show that MAP consistently outperforms existing methods while bringing minimal computation overhead. Code is available at https://github.com/PKU-ML/LaplacianCanonization.

Ang Li, Yifei Wang, Yiwen Guo et al.

The existence of adversarial examples has been a mystery for years and attracted much interest. A well-known theory by \citet{ilyas2019adversarial} explains adversarial vulnerability from a data perspective by showing that one can extract non-robust features from adversarial examples and these features alone are useful for classification. However, the explanation remains quite counter-intuitive since non-robust features are mostly noise features to humans. In this paper, we re-examine the theory from a larger context by incorporating multiple learning paradigms. Notably, we find that contrary to their good usefulness under supervised learning, non-robust features attain poor usefulness when transferred to other self-supervised learning paradigms, such as contrastive learning, masked image modeling, and diffusion models. It reveals that non-robust features are not really as useful as robust or natural features that enjoy good transferability between these paradigms. Meanwhile, for robustness, we also show that naturally trained encoders from robust features are largely non-robust under AutoAttack. Our cross-paradigm examination suggests that the non-robust features are not really useful but more like paradigm-wise shortcuts, and robust features alone might be insufficient to attain reliable model robustness. Code is available at \url{https://github.com/PKU-ML/AdvNotRealFeatures}.

Yifei Wang, Yupan Wang, Zeyu Zhang et al. · mit

Unsupervised/self-supervised graph neural networks (GNN) are vulnerable to inherent randomness in the input graph data which greatly affects the performance of the model in downstream tasks. In this paper, we alleviate the interference of graph randomness and learn appropriate representations of nodes without label information. To this end, we propose USER, an unsupervised robust version of graph neural networks that is based on structural entropy. We analyze the property of intrinsic connectivity and define intrinsic connectivity graph. We also identify the rank of the adjacency matrix as a crucial factor in revealing a graph that provides the same embeddings as the intrinsic connectivity graph. We then introduce structural entropy in the objective function to capture such a graph. Extensive experiments conducted on clustering and link prediction tasks under random-noises and meta-attack over three datasets show USER outperforms benchmarks and is robust to heavier randomness.

Yifei Wang, Liangchen Li, Jiansheng Yang et al.

Adversarial Training (AT) has become arguably the state-of-the-art algorithm for extracting robust features. However, researchers recently notice that AT suffers from severe robust overfitting problems, particularly after learning rate (LR) decay. In this paper, we explain this phenomenon by viewing adversarial training as a dynamic minimax game between the model trainer and the attacker. Specifically, we analyze how LR decay breaks the balance between the minimax game by empowering the trainer with a stronger memorization ability, and show such imbalance induces robust overfitting as a result of memorizing non-robust features. We validate this understanding with extensive experiments, and provide a holistic view of robust overfitting from the dynamics of both the two game players. This understanding further inspires us to alleviate robust overfitting by rebalancing the two players by either regularizing the trainer's capacity or improving the attack strength. Experiments show that the proposed ReBalanced Adversarial Training (ReBAT) can attain good robustness and does not suffer from robust overfitting even after very long training. Code is available at https://github.com/PKU-ML/ReBAT.

Qi Zhang, Yifei Wang, Yisen Wang

Existing contrastive learning methods rely on pairwise sample contrast $z_x^\top z_{x'}$ to learn data representations, but the learned features often lack clear interpretability from a human perspective. Theoretically, it lacks feature identifiability and different initialization may lead to totally different features. In this paper, we study a new method named tri-factor contrastive learning (triCL) that involves a 3-factor contrast in the form of $z_x^\top S z_{x'}$, where $S=\text{diag}(s_1,\dots,s_k)$ is a learnable diagonal matrix that automatically captures the importance of each feature. We show that by this simple extension, triCL can not only obtain identifiable features that eliminate randomness but also obtain more interpretable features that are ordered according to the importance matrix $S$. We show that features with high importance have nice interpretability by capturing common classwise features, and obtain superior performance when evaluated for image retrieval using a few features. The proposed triCL objective is general and can be applied to different contrastive learning methods like SimCLR and CLIP. We believe that it is a better alternative to existing 2-factor contrastive learning by improving its identifiability and interpretability with minimal overhead. Code is available at https://github.com/PKU-ML/Tri-factor-Contrastive-Learning.

Tianqi Du, Yifei Wang, Yisen Wang

In the realm of self-supervised learning (SSL), masked image modeling (MIM) has gained popularity alongside contrastive learning methods. MIM involves reconstructing masked regions of input images using their unmasked portions. A notable subset of MIM methodologies employs discrete tokens as the reconstruction target, but the theoretical underpinnings of this choice remain underexplored. In this paper, we explore the role of these discrete tokens, aiming to unravel their benefits and limitations. Building upon the connection between MIM and contrastive learning, we provide a comprehensive theoretical understanding on how discrete tokenization affects the model's generalization capabilities. Furthermore, we propose a novel metric named TCAS, which is specifically designed to assess the effectiveness of discrete tokens within the MIM framework. Inspired by this metric, we contribute an innovative tokenizer design and propose a corresponding MIM method named ClusterMIM. It demonstrates superior performance on a variety of benchmark datasets and ViT backbones. Code is available at https://github.com/PKU-ML/ClusterMIM.

Chiyue Wei, Cong Guo, Bowen Duan et al.

Large language model (LLM) serving is fundamentally limited by inefficient hardware utilization. Autoregressive (AR) decoding underutilizes GPUs due to its strictly sequential execution, while diffusion LLMs (DLLMs) improve throughput by decoding multiple tokens per iteration. However, fixed block-size diffusion decoding exhibits strong load sensitivity: large blocks exploit idle GPU resources under low load, but saturate early and incur substantial redundant computation under high load. As a result, throughput gains vanish beyond saturation, and no single decoding granularity performs well across dynamic serving workloads. We present Optimus, a serving system that enables elastic decoding for diffusion LLMs by dynamically adapting decoding granularity to runtime load. The key idea is to treat decoding granularity as a runtime control variable, balancing GPU utilization and token efficiency. Optimus combines chunked decoding, which enables fine-grained execution without retraining, with saturation-aware scheduling, a closed-loop mechanism that selects chunk sizes based on runtime conditions. Together with system-level optimizations and customized attention kernels, Optimus achieves significant performance improvements while preserving model accuracy. Experiments show that Optimus delivers up to 6.1x throughput improvement over AR decoding and 4.3x improvement over fixed-block diffusion LLM, while maintaining stable performance across diverse load regimes and improving end-to-end serving capacity under latency constraints. The source code is available at https://github.com/dubcyfor3/Optimus.

Qi Zhang, Tianqi Du, Haotian Huang et al.

In recent years, the rise of generative self-supervised learning (SSL) paradigms has exhibited impressive performance across visual, language, and multi-modal domains. While the varied designs of generative SSL objectives lead to distinct properties in downstream tasks, a theoretical understanding of these differences remains largely unexplored. In this paper, we establish the first theoretical comparisons between two leading generative SSL paradigms: autoregressive SSL and masked SSL. Through establishing theoretical frameworks, we elucidate the strengths and limitations of autoregressive and masked SSL within the primary evaluation tasks of classification and content generation. Our findings demonstrate that in classification tasks, the flexibility of targeted tokens in masked SSL fosters more inter-sample connections compared to the fixed position of target tokens in autoregressive SSL, which yields superior clustering performance. In content generation tasks, the misalignment between the flexible lengths of test samples and the fixed length of unmasked texts in masked SSL (vs. flexible lengths of conditional texts in autoregressive SSL) hinders its generation performance. To leverage each other's strengths and mitigate weaknesses, we propose diversity-enhanced autoregressive and variable-length masked objectives, which substantially improve the classification performance of autoregressive SSL and the generation performance of masked SSL. Code is available at https://github.com/PKU-ML/LookAheadLookAround.

Hong Zhu, Runpeng Yu, Xing Tang et al. · mit

Data in the real-world classification problems are always imbalanced or long-tailed, wherein the majority classes have the most of the samples that dominate the model training. In such setting, the naive model tends to have poor performance on the minority classes. Previously, a variety of loss modifications have been proposed to address the long-tailed leaning problem, while these methods either treat the samples in the same class indiscriminatingly or lack a theoretical guarantee. In this paper, we propose two novel approaches based on CVaR (Conditional Value at Risk) to improve the performance of long-tailed learning with a solid theoretical ground. Specifically, we firstly introduce a Label-Aware Bounded CVaR (LAB-CVaR) loss to overcome the pessimistic result of the original CVaR, and further design the optimal weight bounds for LAB-CVaR theoretically. Based on LAB-CVaR, we additionally propose a LAB-CVaR with logit adjustment (LAB-CVaR-logit) loss to stabilize the optimization process, where we also offer the theoretical support. Extensive experiments on real-world datasets with long-tailed label distributions verify the superiority of our proposed methods.

Alex Leviyev, Joshua Chen, Yifei Wang et al.

Stein variational gradient descent (SVGD) is a general-purpose optimization-based sampling algorithm that has recently exploded in popularity, but is limited by two issues: it is known to produce biased samples, and it can be slow to converge on complicated distributions. A recently proposed stochastic variant of SVGD (sSVGD) addresses the first issue, producing unbiased samples by incorporating a special noise into the SVGD dynamics such that asymptotic convergence is guaranteed. Meanwhile, Stein variational Newton (SVN), a Newton-like extension of SVGD, dramatically accelerates the convergence of SVGD by incorporating Hessian information into the dynamics, but also produces biased samples. In this paper we derive, and provide a practical implementation of, a stochastic variant of SVN (sSVN) which is both asymptotically correct and converges rapidly. We demonstrate the effectiveness of our algorithm on a difficult class of test problems -- the Hybrid Rosenbrock density -- and show that sSVN converges using three orders of magnitude fewer gradient evaluations of the log likelihood than its stochastic SVGD counterpart. Our results show that sSVN is a promising approach to accelerating high-precision Bayesian inference tasks with modest-dimension, $d\sim\mathcal{O}(10)$.

Yifei Wang, Tianlin Li, Xiaohan Zhang et al.

Inference optimization is a vital technique for deploying LLMs at scale. Compilation is the most widely adopted optimization technique for LLMs. While it assumes semantic equivalence between the original and compiled graphs, we first uncover its numerical side effects can be maliciously exploited to implant stealthy backdoors in LLMs. We propose a unified optimization-triggered attack framework comprising two complementary strategies. Without any modification to the compiler or hardware, one strategy flips predictions for specific inputs only when the model is compiled, while the other uses a universal trigger that remains dormant under uncompiled execution but hijacks arbitrary inputs once compilation optimization is applied. Both attacks bypass standard safety evaluations run without compilation. We empirically demonstrate that these optimization-triggered backdoors achieve attack success rates averaging 90% across four mainstream open-source LLMs and four tasks, while clean accuracy is preserved at nearly 100% under all settings. Our findings reveal a novel attack surface at the intersection of optimization and security in the LLM deployment pipeline, and we investigate practical defenses to mitigate this threat.

Qi Zhang, Yifei Wang, Xiaohan Wang et al.

In recent years, pre-trained large language models have achieved remarkable success across diverse tasks. Besides the pivotal role of self-supervised pre-training, their effectiveness in downstream applications also depends critically on the post-training process, which adapts models to task-specific data and objectives. However, this process inevitably introduces model shifts that can influence performance in different domains, and how such shifts transfer remains poorly understood. To open up the black box, we propose the SAE-based Transferability Score (STS), a new metric that leverages sparse autoencoders (SAEs) to forecast post-training transferability. Taking supervised fine-tuning as an example, STS identifies shifted dimensions in SAE representations and calculates their correlations with downstream domains, enabling reliable estimation of transferability \textit{before} fine-tuning. Extensive experiments across multiple models and domains show that STS accurately predicts the transferability of supervised fine-tuning, achieving Pearson correlation coefficients above 0.7 with actual performance changes. Beyond this, we take an initial step toward extending STS to reinforcement learning. We believe that STS can serve as an {\color{black} interpretable} tool for guiding post-training strategies in LLMs. Code is available at https://github.com/PKU-ML/STS.

Qi Zhang, Yifei Wang, Yisen Wang

Recently, self-supervised contrastive learning has achieved great success on various tasks. However, its underlying working mechanism is yet unclear. In this paper, we first provide the tightest bounds based on the widely adopted assumption of conditional independence. Further, we relax the conditional independence assumption to a more practical assumption of augmentation overlap and derive the asymptotically closed bounds for the downstream performance. Our proposed augmentation overlap theory hinges on the insight that the support of different intra-class samples will become more overlapped under aggressive data augmentations, thus simply aligning the positive samples (augmented views of the same sample) could make contrastive learning cluster intra-class samples together. Moreover, from the newly derived augmentation overlap perspective, we develop an unsupervised metric for the representation evaluation of contrastive learning, which aligns well with the downstream performance almost without relying on additional modules. Code is available at https://github.com/PKU-ML/GARC.

Wenbiao Yan, Jihua Zhu, Yiyang Zhou et al.

Multi-view clustering can make use of multi-source information for unsupervised clustering. Most existing methods focus on learning a fused representation matrix, while ignoring the influence of private information and noise. To address this limitation, we introduce a novel Multi-view Semantic Consistency based Information Bottleneck for clustering (MSCIB). Specifically, MSCIB pursues semantic consistency to improve the learning process of information bottleneck for different views. It conducts the alignment operation of multiple views in the semantic space and jointly achieves the valuable consistent information of multi-view data. In this way, the learned semantic consistency from multi-view data can improve the information bottleneck to more exactly distinguish the consistent information and learn a unified feature representation with more discriminative consistent information for clustering. Experiments on various types of multi-view datasets show that MSCIB achieves state-of-the-art performance.

Yiyang Zhou, Qinghai Zheng, Wenbiao Yan et al.

Multi-view clustering can explore consistent information from different views to guide clustering. Most existing works focus on pursuing shallow consistency in the feature space and integrating the information of multiple views into a unified representation for clustering. These methods did not fully consider and explore the consistency in the semantic space. To address this issue, we proposed a novel Multi-level Consistency Collaborative learning framework (MCoCo) for multi-view clustering. Specifically, MCoCo jointly learns cluster assignments of multiple views in feature space and aligns semantic labels of different views in semantic space by contrastive learning. Further, we designed a multi-level consistency collaboration strategy, which utilizes the consistent information of semantic space as a self-supervised signal to collaborate with the cluster assignments in feature space. Thus, different levels of spaces collaborate with each other while achieving their own consistency goals, which makes MCoCo fully mine the consistent information of different views without fusion. Compared with state-of-the-art methods, extensive experiments demonstrate the effectiveness and superiority of our method.

Xiaohua Wang, Muzhao Tian, Yuqi Zeng et al.

Reinforcement Learning from Human Feedback (RLHF) and related alignment paradigms have become central to steering large language models (LLMs) and multimodal large language models (MLLMs) toward human-preferred behaviors. However, these approaches introduce a systemic vulnerability: reward hacking, where models exploit imperfections in learned reward signals to maximize proxy objectives without fulfilling true task intent. As models scale and optimization intensifies, such exploitation manifests as verbosity bias, sycophancy, hallucinated justification, benchmark overfitting, and, in multimodal settings, perception--reasoning decoupling and evaluator manipulation. Recent evidence further suggests that seemingly benign shortcut behaviors can generalize into broader forms of misalignment, including deception and strategic gaming of oversight mechanisms. In this survey, we propose the Proxy Compression Hypothesis (PCH) as a unifying framework for understanding reward hacking. We formalize reward hacking as an emergent consequence of optimizing expressive policies against compressed reward representations of high-dimensional human objectives. Under this view, reward hacking arises from the interaction of objective compression, optimization amplification, and evaluator--policy co-adaptation. This perspective unifies empirical phenomena across RLHF, RLAIF, and RLVR regimes, and explains how local shortcut learning can generalize into broader forms of misalignment, including deception and strategic manipulation of oversight mechanisms. We further organize detection and mitigation strategies according to how they intervene on compression, amplification, or co-adaptation dynamics. By framing reward hacking as a structural instability of proxy-based alignment under scale, we highlight open challenges in scalable oversight, multimodal grounding, and agentic autonomy.

Yifei Wang, Ruiyin Li, Peng Liang et al.

Recent advancements in Large Language Models (LLMs) have demonstrated significant potential across a wide range of software engineering tasks, including software design, an area traditionally regarded as highly dependent on human expertise and judgment. However, there has been little research focusing on how LLMs are used in software design, nor on the associated benefits and drawbacks. This paper aims to bridge this gap by empirically investigating how software developers utilize LLMs in the context of software design. We conduct a mixed-methods study, combining a mining study of 291 developer-ChatGPT conversations shared on GitHub with a survey of 65 software practitioners. Our findings reveal nine distinct categories of design tasks supported by ChatGPT, including architecture design, data model design, and the use of design patterns. We further characterize developer-ChatGPT interactions, showing that developers primarily use ChatGPT for knowledge acquisition and design-related code generation, with most tasks situated at the detailed design level. The study identifies seven key benefits of utilizing LLMs in software design as perceived by developers, such as better technology selection and the early detection of design flaws. We also uncover six limitations, including the generation of overly lengthy and difficult-to-read outputs, the creation of inexecutable or incorrect code, and a heavy reliance on context that can lead to hallucinated results. These findings provide an evidence-based characterization of current LLM use in software design from both open-source and practitioner perspectives, highlighting a tension between perceived benefits and limitations, which lays a foundation for future research and the development of effective techniques and tools to integrate LLMs into software design practices.

Yan Xie, Tiansheng Wen, Tangda Huang et al.

Scaling Transformers to ultra-long contexts is bottlenecked by the $O(n^2 d)$ cost of self-attention. Existing methods reduce this cost along the sequence axis through local windows, kernel approximations, or token-level sparsity, but these approaches consistently degrade accuracy. In this paper, we instead explore an orthogonal axis: feature sparsity. We propose Sparse Feature Attention (SFA), where queries and keys are represented as $k$-sparse codes that preserve high-dimensional expressivity while reducing the cost of attention from $Θ(n^2 d)$ to $Θ(n^2 k^2/d)$. To make this efficient at scale, we introduce FlashSFA, an IO-aware kernel that extends FlashAttention to operate directly on sparse overlaps without materializing dense score matrices. Across GPT-2 and Qwen3 pretraining, SFA matches dense baselines while improving speed by up to $2.5\times$ and reducing FLOPs and KV-cache by nearly 50\%. On synthetic and downstream benchmarks, SFA preserves retrieval accuracy and robustness at long contexts, outperforming short-embedding baselines that collapse feature diversity. These results establish feature-level sparsity as a complementary and underexplored axis for efficient attention, enabling Transformers to scale to orders-of-magnitude longer contexts with minimal quality loss. Code is available at https://github.com/YannX1e/Sparse-Feature-Attention.

Lixuan Guo, Yifei Wang, Tiansheng Wen et al.

Multi-vector retrieval (MVR) models, exemplified by ColBERT, have established new benchmarks in retrieval accuracy by preserving fine-grained token-level interactions. However, this granularity imposes prohibitive storage and retrieval efficiency bottlenecks: to manage the immense memory footprint and computational overhead of billion-scale token vectors, state-of-the-art systems are forced to rely on aggressive dimension reduction and complex clustering (e.g., K-means). This compromise introduces two critical limitations: excessive indexing latency of clustering large-scale corpora and semantic information loss inherent to compression. In this paper, we propose Single-stage Sparse Retrieval (SSR}, a paradigm shift that replaces expensive clustering with efficient sparse coding. Instead of compressing features into low-dimensional dense vectors, we utilize Sparse Autoencoder (SAE) to project token embeddings into a high-dimensional but highly sparse representation. This transformation enables us to bypass vector clustering entirely and leverage inverted indexing for precise, high-throughput retrieval. Extensive experiments on the BEIR benchmark demonstrate that SSR achieves a "trifecta" of improvements: it reduces indexing time by 15x compared to ColBERTv2, halves retrieval latency, and simultaneously improves retrieval performance over leading baselines.

Yifei Wang, Shiyang Chen, Guobin Chen et al.

This work considers the task of representation learning on the attributed relational graph (ARG). Both the nodes and edges in an ARG are associated with attributes/features allowing ARGs to encode rich structural information widely observed in real applications. Existing graph neural networks offer limited ability to capture complex interactions within local structural contexts, which hinders them from taking advantage of the expression power of ARGs. We propose Motif Convolution Module (MCM), a new motif-based graph representation learning technique to better utilize local structural information. The ability to handle continuous edge and node features is one of MCM's advantages over existing motif-based models. MCM builds a motif vocabulary in an unsupervised way and deploys a novel motif convolution operation to extract the local structural context of individual nodes, which is then used to learn higher-level node representations via multilayer perceptron and/or message passing in graph neural networks. When compared with other graph learning approaches to classifying synthetic graphs, our approach is substantially better in capturing structural context. We also demonstrate the performance and explainability advantages of our approach by applying it to several molecular benchmarks.

Weixu Zhang, Yifei Wang, Yuanfeng Song et al.

The emergence of natural language processing has revolutionized the way users interact with tabular data, enabling a shift from traditional query languages and manual plotting to more intuitive, language-based interfaces. The rise of large language models (LLMs) such as ChatGPT and its successors has further advanced this field, opening new avenues for natural language processing techniques. This survey presents a comprehensive overview of natural language interfaces for tabular data querying and visualization, which allow users to interact with data using natural language queries. We introduce the fundamental concepts and techniques underlying these interfaces with a particular emphasis on semantic parsing, the key technology facilitating the translation from natural language to SQL queries or data visualization commands. We then delve into the recent advancements in Text-to-SQL and Text-to-Vis problems from the perspectives of datasets, methodologies, metrics, and system designs. This includes a deep dive into the influence of LLMs, highlighting their strengths, limitations, and potential for future improvements. Through this survey, we aim to provide a roadmap for researchers and practitioners interested in developing and applying natural language interfaces for data interaction in the era of large language models.

Haifeng Wang, Hua Wu, Tian Wu et al.

In this report, we introduce ERNIE 5.0, a natively autoregressive foundation model desinged for unified multimodal understanding and generation across text, image, video, and audio. All modalities are trained from scratch under a unified next-group-of-tokens prediction objective, based on an ultra-sparse mixture-of-experts (MoE) architecture with modality-agnostic expert routing. To address practical challenges in large-scale deployment under diverse resource constraints, ERNIE 5.0 adopts a novel elastic training paradigm. Within a single pre-training run, the model learns a family of sub-models with varying depths, expert capacities, and routing sparsity, enabling flexible trade-offs among performance, model size, and inference latency in memory- or time-constrained scenarios. Moreover, we systematically address the challenges of scaling reinforcement learning to unified foundation models, thereby guaranteeing efficient and stable post-training under ultra-sparse MoE architectures and diverse multimodal settings. Extensive experiments demonstrate that ERNIE 5.0 achieves strong and balanced performance across multiple modalities. To the best of our knowledge, among publicly disclosed models, ERNIE 5.0 represents the first production-scale realization of a trillion-parameter unified autoregressive model that supports both multimodal understanding and generation. To facilitate further research, we present detailed visualizations of modality-agnostic expert routing in the unified model, alongside comprehensive empirical analysis of elastic training, aiming to offer profound insights to the community.

Tiansheng Wen, Yifei Wang, Aosong Feng et al.

Mixture-of-Experts (MoE) architectures scale large language models (LLMs) by activating only a subset of experts per token, but the standard TopK routing assigns the same fixed number of experts to all tokens, ignoring their varying complexity. Prior adaptive routing methods introduce additional modules and hyperparameters, often requiring costly retraining from scratch. We propose Sequence-level TopK (SeqTopK), a minimal modification that shifts the expert budget from the token level to the sequence level. By selecting the top $T \cdot K$ experts across all $T$ tokens, SeqTopK enables end-to-end learned dynamic allocation -- assigning more experts to difficult tokens and fewer to easy ones -- while preserving the same overall budget. SeqTopK requires only a few lines of code, adds less than 1% overhead, and remains fully compatible with pretrained MoE models. Experiments across math, coding, law, and writing show consistent improvements over TopK and prior parameter-free adaptive methods, with gains that become substantially larger under higher sparsity (up to 16.9%). These results highlight SeqTopK as a simple, efficient, and scalable routing strategy, particularly well-suited for the extreme sparsity regimes of next-generation LLMs. Code is available at https://github.com/Y-Research-SBU/SeqTopK.

Yifei Wang, Yuheng Chen, Wanting Wen et al.

In this paper, we investigate whether Large Language Models (LLMs) actively recall or retrieve their internal repositories of factual knowledge when faced with reasoning tasks. Through an analysis of LLMs' internal factual recall at each reasoning step via Knowledge Neurons, we reveal that LLMs fail to harness the critical factual associations under certain circumstances. Instead, they tend to opt for alternative, shortcut-like pathways to answer reasoning questions. By manually manipulating the recall process of parametric knowledge in LLMs, we demonstrate that enhancing this recall process directly improves reasoning performance whereas suppressing it leads to notable degradation. Furthermore, we assess the effect of Chain-of-Thought (CoT) prompting, a powerful technique for addressing complex reasoning tasks. Our findings indicate that CoT can intensify the recall of factual knowledge by encouraging LLMs to engage in orderly and reliable reasoning. Furthermore, we explored how contextual conflicts affect the retrieval of facts during the reasoning process to gain a comprehensive understanding of the factual recall behaviors of LLMs. Code and data will be available soon.

Pengqian Han, Jiamou Liu, Tianzhe Bao et al.

Trajectory prediction is a challenging task that aims to predict the future trajectory of vehicles or pedestrians over a short time horizon based on their historical positions. The main reason is that the trajectory is a kind of complex data, including spatial and temporal information, which is crucial for accurate prediction. Intuitively, the more information the model can capture, the more precise the future trajectory can be predicted. However, previous works based on deep learning methods processed spatial and temporal information separately, leading to inadequate spatial information capture, which means they failed to capture the complete spatial information. Therefore, it is of significance to capture information more fully and effectively on vehicle interactions. In this study, we introduced an integrated 3D graph that incorporates both spatial and temporal edges. Based on this, we proposed the integrated 3D graph, which considers the cross-time interaction information. In specific, we design a Spatial-Temporal Fusion (STF) model including Multi-layer perceptions (MLP) and Graph Attention (GAT) to capture the spatial and temporal information historical trajectories simultaneously on the 3D graph. Our experiment on the ApolloScape Trajectory Datasets shows that the proposed STF outperforms several baseline methods, especially on the long-time-horizon trajectory prediction.

Tong Yang, Yifei Wang, Long Sha et al.

Knowledge graph (KG) representation learning aims to encode entities and relations into dense continuous vector spaces such that knowledge contained in a dataset could be consistently represented. Dense embeddings trained from KG datasets benefit a variety of downstream tasks such as KG completion and link prediction. However, existing KG embedding methods fell short to provide a systematic solution for the global consistency of knowledge representation. We developed a mathematical language for KG based on an observation of their inherent algebraic structure, which we termed as Knowledgebra. By analyzing five distinct algebraic properties, we proved that the semigroup is the most reasonable algebraic structure for the relation embedding of a general knowledge graph. We implemented an instantiation model, SemE, using simple matrix semigroups, which exhibits state-of-the-art performance on standard datasets. Moreover, we proposed a regularization-based method to integrate chain-like logic rules derived from human knowledge into embedding training, which further demonstrates the power of the developed language. As far as we know, by applying abstract algebra in statistical learning, this work develops the first formal language for general knowledge graphs, and also sheds light on the problem of neural-symbolic integration from an algebraic perspective.