输入标题、作者或关键词，从 12,113 篇学术成果中精准定位
Theory · Interpretability and Visualization
Central to the widespread use of t-distributed stochastic neighbor embedding (t-SNE) is the conviction that it produces visualizations whose structure roughly matches that of the input. To the contrary, we prove that (1) the strength of the input clustering, and (2) the extremity of outlier points, cannot be reliably inferred from the t-SNE output. We demonstrate the prevalence of these failure modes in practice as well.
Applications · Physics
In the context of over-parameterization, there is a line of work demonstrating that randomly initialized (stochastic) gradient descent (GD) converges to a globally optimal solution at a linear convergence rate for the quadratic loss function. However, the convergence rate of GD for training two-layer neural networks exhibits poor dependence on the sample size and the Gram matrix, leading to a slow training process. In this paper, we show that for training two-layer $\text{ReLU}^3$ Physics-Informed Neural Networks (PINNs), the learning rate can be improved from the smallest eigenvalue of the limiting Gram matrix to the reciprocal of the largest eigenvalue, implying that GD actually enjoys a faster convergence rate. Despite such improvements, the convergence rate is still tied to the least eigenvalue of the Gram matrix, leading to slow convergence. We then develop the positive definiteness of Gram matrices with general smooth activation functions and provide the convergence analysis of natural gradient descent (NGD) in training two-layer PINNs, demonstrating that the maximal learning rate can be $\mathcal{O}(1)$ and at this rate, the convergence rate is independent of the Gram matrix. In particular, for smooth activation functions, the convergence rate of NGD is quadratic. Numerical experiments are conducted to verify our theoretical results.
Applications · Physics
Neural operators offer powerful approaches for solving parametric partial differential equations, but extending them to spherical domains remains challenging due to the need to preserve intrinsic geometry while avoiding distortions that break rotational consistency. Existing spherical operators rely on rotational equivariance but often lack the flexibility for real-world complexity. We propose a generalized operator-design framework based on designable Green’s function and its harmonic expansion, establishing a solid operator-theoretic foundation for spherical learning. Based on this, we propose an absolute and relative position-dependent Green’s function that enables flexible balance of equivariance and invariance for real-world modeling. The resulting operator, Green's-function Spherical Neural Operator (GSNO) with a novel spectral learning method, can adapt to non-equivariant systems while retaining spherical geometry, spectral efficiency and grid invariance. To exploit GSNO, we develop SHNet, a hierarchical architecture that combines multi-scale spectral modeling with spherical up-down sampling, enhancing global feature representation. Evaluations on diffusion MRI, shallow water dynamics, and global weather forecasting, GSNO and SHNet consistently outperform state-of-the-art methods. The theoretical and experimental results position GSNO as a principled and generalized framework for spherical operator learning, bridging rigorous theory with real-world complexity. The code is available at: https://github.com/haot2025/GSNO.
Computer Vision · Image and Video Generation
The development of video diffusion models unveils a significant challenge: the substantial computational demands. To mitigate this challenge, we note that the reverse process of diffusion exhibits an inherent entropy-reducing nature. Given the inter-frame redundancy in video modality, maintaining full frame rates in high-entropy stages is unnecessary. Based on this insight, we propose TPDiff, a unified framework to enhance training and inference efficiency. By dividing diffusion into several stages, our framework progressively increases frame rate along the diffusion process with only the last stage operating on full frame rate, thereby optimizing computational efficiency. To train the multi-stage diffusion model, we introduce a dedicated training framework: stage-wise diffusion. By solving the partitioned probability flow ordinary differential equations (ODE) of diffusion under aligned data and noise, our training strategy is applicable to various diffusion forms and further enhances training efficiency. Comprehensive experimental evaluations validate the generality of our method, demonstrating 50% reduction in training cost and 1.5x improvement in inference efficiency.
Applications · Health
Chain-of-Thought (CoT) reasoning has proven effective in enhancing large language models by encouraging step-by-step intermediate reasoning, and recent advances have extended this paradigm to Multimodal Large Language Models (MLLMs). In the medical domain, where diagnostic decisions depend on nuanced visual cues and sequential reasoning, CoT aligns naturally with clinical thinking processes. However, current benchmarks for medical image understanding generally focus on the final answer while ignoring the reasoning path. An opaque process lacks reliable bases for judgment, making it difficult to assist doctors in diagnosis. To address this gap, we introduce a new M3CoTBench benchmark specifically designed to evaluate the correctness, efficiency, impact, and consistency of CoT reasoning in medical image understanding. M3CoTBench features (1) a diverse, multi-level difficulty dataset covering 24 examination types, (2) 13 varying-difficulty tasks, (3) a suite of CoT-specific evaluation metrics (correctness, efficiency, impact, and consistency) tailored to clinical reasoning, and (4) a performance analysis of multiple MLLMs. M3CoTBench systematically evaluates CoT reasoning across diverse medical imaging tasks, revealing current limitations of MLLMs in generating reliable and clinically interpretable reasoning, and aims to foster the development of transparent, trustworthy, and diagnostically accurate AI systems for healthcare.
Applications · Health
Pretrained medical foundation models (FMs) have shown strong generalization across diverse imaging tasks, such as disease classification in radiology and tumor grading in histopathology. While recent advances in parameter-efficient finetuning have enabled effective adaptation of FMs to downstream tasks, these approaches are typically designed for a single modality. In contrast, many clinical workflows rely on joint diagnosis from heterogeneous domains, such as radiology and pathology, where fully leveraging the representation capacity of multiple FMs remains an open challenge. To address this gap, we propose Concept Tuning and Fusing (CTF), a parameter-efficient framework that uses clinically grounded concepts as a shared semantic interface to enable cross-modal co-adaptation before fusion. By incorporating task-specific concepts that are relevant across modalities, CTF aligns radiology and pathology representations, thereby enhancing their complementarity and enabling interpretation. We further design a Global–Context–Shared Prompt (GCSP) mechanism, which employs a small set of learnable tokens to capture domain-specific priors, shared patient-level information, and cross-domain context. The resulting concept alignment scores from each modality are then fused to produce a final prediction. Extensive experiments demonstrate that CTF outperforms strong unimodal, latent-fusion, and adapter-based baselines (e.g., AUC 0.903 on TCGA-GBMLGG). Notably, CTF achieves these gains without finetuning the full FMs, requiring only 0.15\% additional parameters, thus highlighting the effectiveness of concept-based multimodal co-adaptation. Our code is available at: https://github.com/HKU-MedAI/CTF.
Applications · Genetics, Cell Biology, Health, etc
A central goal in systems biology and drug discovery is to predict the transcriptional response of cells to perturbations. This task is challenging due to the noisy, sparse nature of single-cell measurements and the fact that perturbations often induce population-level shifts rather than changes in individual cells. Existing deep learning methods typically assume cell-level correspondences, limiting their ability to capture such global effects. We present **scDFM**, a generative framework based on conditional flow matching that models the full distribution of perturbed cells conditioned on control states. By incorporating an MMD objective, our method aligns perturbed and control populations beyond cell-level correspondences. To further improve robustness to sparsity and noise, we propose the Perturbation-Aware Differential Transformer architecture (PAD-Transformer), a backbone that leverages gene interaction graphs and differential attention to capture context-specific expression changes. **scDFM** outperforms prior methods across multiple genetic and drug perturbation benchmarks, excelling in both unseen and combinatorial settings. In the combinatorial setting, it reduces MSE by 19.6\% over the strongest baseline. These results highlight the importance of distribution-level generative modeling for robust $\textit{in silico}$ perturbation prediction. The code is available at https://github.com/AI4Science-WestlakeU/scDFM.
Applications · Chemistry and Drug Discovery
Protein sequence design must balance designability, defined as the ability to recover a target backbone, with multiple, often competing, developability properties such as solubility, thermostability, and expression. Existing approaches address these properties through post hoc mutation, inference-time biasing, or retraining on property-specific subsets, yet they are target dependent and demand substantial domain expertise or careful hyperparameter tuning. In this paper, we introduce ProtAlign, a multi-objective preference alignment framework that fine-tunes pretrained inverse folding models to satisfy diverse developability objectives while preserving structural fidelity. ProtAlign employs a semi-online Direct Preference Optimization strategy with a flexible preference margin to mitigate conflicts among competing objectives and constructs preference pairs using in silico property predictors. Applied to the widely used ProteinMPNN backbone, the resulting model MoMPNN enhances developability without compromising designability across tasks including sequence design for CATH 4.3 crystal structures, de novo generated backbones, and real-world binder design scenarios, making it an appealing framework for practical protein sequence design.
Social Aspects · Accountability, Transparency and Interpretability
Compression methods, including quantization, distillation, and pruning, improve the computational efficiency of large reasoning models (LRMs). However, existing studies either fail to sufficiently compare all three compression methods on LRMs or lack in-depth interpretation analysis. In this paper, we investigate how the reasoning capabilities of LRMs are compromised during compression, through performance benchmarking and mechanistic interpretation. To uncover the effects of compression on reasoning performance, we benchmark quantized, distilled, and pruned DeepSeek-R1 models on four reasoning datasets (AIME 2024, FOLIO, Temporal Sequences, and MuSiQue). To precisely locate compression effects on model weights, we adapt difference of means and attribution patching techniques, focusing on the activation of every linear component in compressed LRMs, to interpret fine-grained causal relationships between weights and various reasoning capabilities. This fine-grained interpretation addresses a fundamental question of compression: which weights are the most important for reasoning? Overall, we find dynamically quantized 2.51-bit R1 reaches close-to-R1 performance. With empirical verification, we present three main findings that generalize across both R1 and non-R1 LRMs: (1) Weight count has a greater impact on LRMs' knowledge memorization than reasoning, highlighting the risks of pruning and distillation; (2) The MLP up projection in the final layer of distilled LRMs is one of the most important components, offering a new perspective on locating critical weights - a fundamental problem in model compression; and (3) Current quantization methods overly compress the final-layer modules and MLP gate projections, so protecting just 2% of all weights that are excessively compressed can raise average accuracy by 6.57%, greatly surpassing the state-of-the-art.
Social Aspects · Trustworthy Machine Learning
Due to the distributed nature of Federated Learning (FL) systems, each local client has access to the global model, which poses a critical risk of model leakage. Existing works have explored injecting watermarks into local models to enable intellectual property protection. However, these methods either focus on non-traceable watermarks or traceable but white-box watermarks. We identify a gap in the literature regarding the formal definition of traceable black-box watermarking and the formulation of the problem of injecting such watermarks into FL systems. In this work, we first formalize the problem of injecting traceable black-box watermarks into FL. Based on the problem, we propose a novel server-side watermarking method, $\mathbf{TraMark}$, which creates a traceable watermarked model for each client, enabling verification of model leakage in black-box settings. To achieve this, $\mathbf{TraMark}$ partitions the model parameter space into two distinct regions: the main task region and the watermarking region. Subsequently, a personalized global model is constructed for each client by aggregating only the main task region while preserving the watermarking region. Each model then learns a unique watermark exclusively within the watermarking region using a distinct watermark dataset before being sent back to the local client. Extensive results across various FL systems demonstrate that $\mathbf{TraMark}$ ensures the traceability of all watermarked models while preserving their main task performance. The code is available at \url{https://github.com/JiiahaoXU/TraMark}.
Multimodal large language models (MLLMs) have demonstrated impressive capabilities across various tasks but still struggle with complex mathematical reasoning. Prior work has mainly focused on dataset construction and method optimization, while often overlooking two critical aspects: comprehensive knowledge-driven design and model-centric data space modeling. We introduce WE-MATH 2.0, a unified system that integrates a structured mathematical knowledge hierarchy, model-centric data space modeling, and a reinforcement learning (RL)-based training paradigm to enhance the mathematical reasoning abilities of MLLMs. Our contributions are fourfold: (1) MathBook Knowledge System: a five-level hierarchy covering 491 knowledge points and 1,819 fundamental principles; (2) MathBook-Standard and MathBook-Pro: datasets that ensure broad conceptual coverage and robust training through dual expansion, a three-dimensional difficulty space, and seven progressive variants per problem; (3) MathBook-RL: a two-stage RL framework including Cold-Start Fine-Tuning to align models with knowledge-oriented chain-of-thought reasoning, and Progressive Alignment RL leveraging average-reward learning with dynamic data scheduling for progressive difficulty alignment; (4) MathBookEval: a benchmark covering all 491 knowledge points with diverse reasoning step distributions. Experimental results show that MathBook-RL achieves competitive performance on four widely used benchmarks and demonstrates strong results on MathBookEval, suggesting promising generalization in mathematical reasoning.
Social Aspects · Everything Else
Large language model (LLM) unlearning is critical in real-world applications where it is necessary to efficiently remove the influence of private, copyrighted, or harmful data from some users. Existing utility-centric unlearning metrics (based on model utility) may fail to accurately evaluate the extent of unlearning in realistic settings such as when the forget and retain sets have semantically similar content and/or retraining the model from scratch on the retain set is impractical. This paper presents the first data-centric unlearning metric for LLMs called WaterDrum that exploits robust text watermarking to overcome these limitations. We introduce new benchmark datasets (with different levels of data similarity) for LLM unlearning that can be used to rigorously evaluate unlearning algorithms via WaterDrum.
Social Aspects · Everything Else
Current AI safety frameworks, which often treat harmfulness as binary, lack the flexibility to handle borderline cases where humans meaningfully disagree. To build more pluralistic systems, it is essential to move beyond consensus and instead understand where and why disagreements arise. We introduce PluriHarms, a benchmark designed to systematically study human harm judgments across two key dimensions—the harm axis (benign to harmful) and the agreement axis (agreement to disagreement). Our scalable framework generates prompts that capture diverse AI harms and human values while targeting cases with high disagreement rates, validated by human data. The benchmark includes 150 prompts with 15,000 ratings from 100 human annotators, enriched with demographic and psychological traits and prompt-level features of harmful actions, effects, and values. Our analyses show that prompts that relate to imminent risks and tangible harms amplify perceived harmfulness, while annotator traits (e.g., toxicity experience, education) and their interactions with prompt content explain systematic disagreement. We benchmark AI safety models and alignment methods on PluriHarms, finding that while personalization significantly improves prediction of human harm judgments, considerable room remains for future progress. By explicitly targeting value diversity and disagreement, our work provides a principled benchmark for moving beyond "one-size-fits-all" safety toward pluralistically safe AI.
Social Aspects · Fairness, Equity, Justice and Safety
Large language model (LLM) unlearning aims to surgically remove the influence of undesired data or knowledge from an existing model while preserving its utility on unrelated tasks. This paradigm has shown promise in addressing privacy and safety concerns. However, recent findings reveal that unlearning effects are often *fragile*: post-unlearning manipulations such as weight quantization or fine-tuning can quickly neutralize the intended forgetting. Prior efforts to improve robustness primarily reformulate unlearning objectives by explicitly assuming the role of vulnerability sources. In this work, we take a different perspective by investigating the role of the *optimizer*, independent of unlearning objectives and formulations, in shaping unlearning robustness. We show that the "*grade*" of the optimizer, defined by the level of information it exploits, ranging from zeroth-order (gradient-free) to first-order (gradient-based) to second-order (Hessian-based), is tightly linked to the resilience of unlearning. Surprisingly, we find that downgrading the optimizer, such as using zeroth-order methods or compressed-gradient variants (*e.g.,* gradient sign-based optimizers), often leads to stronger robustness. While these optimizers produce noisier and less precise updates, they encourage convergence to harder-to-disturb basins in the loss landscape, thereby resisting post-training perturbations. By connecting zeroth-order methods with randomized smoothing, we further highlight their natural advantage for robust unlearning. Motivated by these insights, we propose a *hybrid optimizer* that combines first-order and zeroth-order updates, preserving unlearning efficacy while enhancing robustness. Extensive experiments on the MUSE and WMDP benchmarks, across multiple LLM unlearning algorithms, validate that our approach achieves more resilient forgetting without sacrificing unlearning quality.
In-context learning (ICL) has demonstrated significant performance improvements in transformer-based large models. This study identifies two key factors influencing ICL generalisation under complex non-i.i.d. scenario: algorithmic stability and distributional discrepancy. First, we establish a stability bound for transformer-based models trained with mini-batch gradient descent, revealing how specific optimization configurations interact with the smoothness of the loss landscape to ensure the stability of non-linear Transformers. Next, we introduce a distribution-level discrepancy measure that highlights the importance of aligning the ICL prompt distribution with the training data distribution to achieve effective generalisation. Building on these insights, we derive a generalisation error bound for ICL with asymptotic convergence guarantees, which further reveals that token-wise prediction errors accumulate over time and even lead to generalisation collapse if the prediction length is not properly constrained. Finally, empirical evaluations are provided to validate our theoretical findings.
Social Aspects · Fairness, Equity, Justice and Safety
Jailbreaking refers to techniques that bypass the safety alignment of large language models (LLMs) to elicit harmful outputs, and automated red-teaming has become a key approach for detecting such vulnerabilities before deployment. However, most existing red-teaming methods operate directly in text space, where they tend to generate semantically similar prompts and thus fail to probe the broader spectrum of latent vulnerabilities within a model. To address this limitation, we shift the exploration of jailbreak strategies from conventional text space to the model’s latent activation space and propose STAR (**ST**rategy-driven **A**utomatic Jailbreak **R**ed-teaming), a black-box framework for systematically generating jailbreak prompts. STAR is composed of two modules: (i) strategy generation module, which extracts the principal components of existing strategies and recombines them to generate novel ones; and (ii) prompt generation module, which translates abstract strategies into concrete jailbreak prompts with high success rates. Experimental results show that STAR substantially outperforms state-of-the-art baselines in terms of both attack success rate and strategy diversity. These findings highlight critical vulnerabilities in current alignment techniques and establish STAR as a more powerful paradigm for comprehensive LLM security evaluation.
Social Aspects · Fairness, Equity, Justice and Safety
Large Language Models (LLMs) have become foundational tools in natural language processing, powering a wide range of applications and research. Many studies have shown that LLMs share significant similarities with the human brain. Neuroscience research has found that a small subset of biological neurons in the human brain are crucial for core cognitive functions, which raises a fundamental question: do LLMs also contain a small subset of critical neurons? In this paper, we investigate this question by proposing a Perturbation-based Causal Identification of Critical Neurons method to systematically locate such critical neurons in LLMs. Our findings reveal three key insights: (1) LLMs contain ultra-sparse critical neuron sets. Disrupting these critical neurons can cause a 72B-parameter model with over 1.1 billion neurons to completely collapse, with perplexity increasing by up to 20 orders of magnitude; (2) These critical neurons are not uniformly distributed, but tend to concentrate in the outer layers, particularly within the MLP down\_proj components; (3) Performance degradation exhibits sharp phase transitions, rather than a gradual decline, when these critical neurons are disrupted. Through comprehensive experiments across diverse model architectures and scales, we provide deeper analysis of these phenomena and their implications for LLM robustness and interpretability. These findings can offer guidance for developing more robust model architectures and improving deployment security in safety-critical applications. Our code is available at https://github.com/qqqqqqqzx/The-Achilles-Heel-of-LLMs.
Social Aspects · Fairness, Equity, Justice and Safety
Modern large language models (LLMs) such as GPT, Claude, and Gemini have transformed the way we learn, work, and communicate. Yet, their ability to produce highly human-like text raises serious concerns about misinformation and academic integrity, making it an urgent need for reliable algorithms to detect LLM-generated content. In this paper, we start by presenting a geometric approach to demystify rewrite-based detection algorithms, revealing their underlying rationale and demonstrating their generalization ability. Building on this insight, we introduce a novel rewrite-based detection algorithm that adaptively learns the distance between the original and rewritten text. Theoretically, we demonstrate that employing an adaptively learned distance function is more effective for detection than using a fixed distance. Empirically, we conduct extensive experiments with over 100 settings, and find that our approach demonstrates superior performance over baseline algorithms in the majority of scenarios. In particular, it achieves relative improvements from 54.3% to 75.4% over the strongest baseline across different target LLMs (e.g., GPT, Claude, and Gemini). A python implementation of our proposal is publicly available at https://github.com/Mamba413/L2D.
Social Aspects · Fairness, Equity, Justice and Safety
Vision-Language Models (VLMs) are increasingly deployed as autonomous agents to navigate mobile Graphical User Interfaces (GUIs). However, their operation within dynamic on-device ecosystems, which include notifications, pop-ups, and inter-app interactions, exposes them to a unique and underexplored threat vector: environmental injection. Unlike traditional prompt-based attacks that manipulate textual instructions, environmental injection contaminates the agent's visual perception by inserting adversarial UI elements, such as deceptive overlays or spoofed notifications, directly into the GUI. This bypasses textual safeguards and can derail agent execution, leading to privacy leakage, financial loss, or irreversible device compromise. To systematically evaluate this threat, we introduce GhostEI-Bench, the first benchmark dedicated to assessing mobile agents under environmental injection attacks within dynamic, executable environments. Moving beyond static image-based assessments, our benchmark injects adversarial events into realistic application workflows inside fully operational Android emulators, assessing agent performance across a range of critical risk scenarios. We also introduce a novel evaluation protocol where a judge LLM performs fine-grained failure analysis by reviewing the agent's action trajectory alongside the corresponding sequence of screenshots. This protocol identifies the precise point of failure, whether in perception, recognition, or reasoning. Our comprehensive evaluation of state-of-the-art agents reveals their profound vulnerability to deceptive environmental cues. The results demonstrate that current models systematically fail to perceive and reason about manipulated UIs. GhostEI-Bench provides an essential framework for quantifying and mitigating this emerging threat, paving the way for the development of more robust and secure embodied agents.
Social Aspects · Fairness, Equity, Justice and Safety
Retrieval-Augmented Generation (RAG) systems enhance large language models (LLMs) by incorporating external knowledge bases, significantly improving their factual accuracy and contextual relevance. However, this integration also introduces new privacy vulnerabilities. Existing privacy attacks on RAG systems may trigger data leakage, but they often fail to accurately isolate knowledge base-derived content within mixed responses and perform poorly in multi-domain settings. In this paper, we propose a novel black-box attack framework that exploits knowledge asymmetry between RAG systems and standard LLMs to enable fine-grained privacy extraction across heterogeneous knowledge domains. Our approach decomposes adversarial queries to maximize information divergence between the models, then applies semantic relationship scoring to resolve lexical and syntactic ambiguities. These features are used to train a neural classifier capable of precisely identifying response segments that contain private or sensitive information. Unlike prior methods, our framework generalizes to unseen domains through iterative refinement without requiring prior knowledge of the corpus. Experimental results show that our method achieves over 90\% extraction accuracy in single-domain scenarios and 80\% in multi-domain settings, outperforming baselines by over 30\% in key evaluation metrics. These results represent the first systematic solution for fine-grained privacy localization in RAG systems, exposing critical security vulnerabilities and paving the way for stronger, more resilient defenses.