SearcharxivSearch

arXiv subjects

Wanyu Lin

Publications and source records attributed to Wanyu Lin.

At least 19 recordsLinked to original sources

REIN: Bridging the Gap between Reasoning and Reliability via Reflection and Abstention Alignment

Large reasoning models (LRMs) are prone to hallucination, which undermines their reliability and poses challenges for safe deployment. Hallucinations in LRMs arise from two distinct failure sources: reasoning hallucination, where flawed inference steps propagate to an incorrect conclusion, and knowledge hallucination, where the model lacks the requisite factual knowledge to answer the query. To address reasoning hallucination, we propose REIN, an alignment framework that trains LRMs to produce a structured reasoning sequence, $\texttt{ } $$\rightarrow$ $\texttt{ } $$\rightarrow$ $\texttt{ }$, enabling explicit self-reflection before committing to a final answer. To address knowledge hallucination, REIN introduces a reward mechanism that encourages explicit abstention (e.g., "I don't know") when none of the sampled reasoning chains yields a correct answer, allowing the model to refrain from unsupported predictions. Extensive evaluations on mathematical and commonsense reasoning benchmarks show that REIN consistently improves selective accuracy, reduces incorrect-but-self-endorsed responses, and maintains high coverage compared with competitive baselines. Notably, REIN achieves these gains within a single forward pass, without requiring process supervision, inference-time controllers, external search, or multi-round critiques. Experiments on multiple backbones show that REIN reduces the hallucination proxy by $58\sim72\%$ relative to the base models while maintaining $86\sim91\%$ average coverage, and improves selective accuracy on attempted questions by $6.6\sim14.2\%$.

cs.AI

BANDMAS: Causality-Inspired Semantic Packet Scheduling for Bandwidth-Efficient Multi-Agent Collaboration

LLM-based multi-agent systems make decisions based on the aggregated information via exchanging messages across specialized agents. Forwarding every generated message among agents increases application-layer traffic. Yet, it introduces tremendous input tokens for agent processing, potentially raising inference latency and computational overhead. Existing approaches attempt to address the above issues by pruning agents or discarding redundant messages. Nevertheless, such agent-level or message-level optimization results in insufficient evidence supporting for final decisions or still containing redundant message transmissions. To address these challenges, we propose BANDMAS, a multi-agent collaboration framework that models inter-agent communications as task-oriented traffic, which enables efficient transmission via causality-inspired replay valuation. Specifically, we decompose messages into several data packets by analyzing their semantic features such as evidence and requests. The system only transmits these packets if their predicted replay-derived contribution exceeds their resource cost. Consequently, BANDMAS is able to adaptively schedule communication packets while adhering to bandwidth, latency, deadline, and receiver context constraints. On frozen Qwen3-4B traffic across SciFact, HotpotQA, and FanOutQA, our framework reduces application-layer bytes by 53.2\% to 77.3\% at selected caps and attains the highest mean task metric among constrained methods on all three workloads.

cs.MA

AgentSnare: Learning to Delay, Divert, and Defuse Autonomous Penetration Agents

Large language model (LLM) agents automate penetration testing through an observation-action loop, selecting actions based on observations returned by tools. This dependence allows defenders to inject deceptive observations that can mislead the agent's decision-making process. However, existing defenses rely heavily on static, isolated artifacts planted in the environment prior to an attack. Advanced agents can progressively recognize and bypass these artifacts, ultimately refocusing their exploitation attempts on the real target. To address this issue, we introduce AgentSnare, a trajectory-adaptive deception system that dynamically unfolds a decoy environment to continually steer the penetration agent away from the real target. Specifically, AgentSnare employs an artifact-construction policy model that constructs candidate artifacts conditioned on the agent's interaction history and decoy state. AgentSnare then validates these candidates and incrementally incorporates valid artifacts into a factually consistent decoy environment, thereby delaying the attack by absorbing its tool calls, diverting its post-entry trajectory within the decoy, and defusing it by inducing completion reports grounded in decoy evidence. Across 15 CVE-Bench web applications and three attacker models, AgentSnare absorbs 46.8% of the agent's tool calls in the decoy and retains 55.9% of post-entry actions there, while 90.0% of completion attempts are grounded in decoy evidence; across all 45 attacker-CVE pairs, no real target is successfully exploited at pass@3.

cs.CR

Adopting Reinforcement Learning with Verifiable Rewards for Molecular Generation

Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design. Current methods primarily rely on supervised training or fine-tuning with limited datasets, which are insufficient to capture complex molecular design objectives. While some approaches attempt to guide generation toward specific goals, they often lack direct optimization mechanisms, making it difficult to align generated molecules with desired properties. To tackle these challenges, we propose \textbf{LLMol}, a principled reinforcement learning framework that directly incorporates verifiable rewards for targeted molecule generation. The key insight is to formulate molecular design as a goal-conditioned sequence prediction task, where verifiable rewards serve as explicit supervision to drive generation toward desired objectives. LLMol follows a two-stage training paradigm combining supervised learning and reinforcement learning. In the first stage, large language models are supervised fine-tuned to capture chemical syntax and molecular distributions. In the second stage, we introduce Reinforcement Learning with Verifiable Rewards (RLVR), which directly integrates property-based reward signals to guide molecular generation toward task-specific objectives. To address the high variance and instability common in discrete sequence optimization, we adopt Group Relative Policy Optimization (GRPO), a stable on-policy algorithm that smooths reward signals and improves training robustness. This framework enables LLMol to effectively handle a range of molecular design tasks, including single-property targeting (e.g., penalized logP, QED) and structure-constrained optimization. Experimental results demonstrate that LLMol consistently outperforms existing methods, achieving higher success rates and improved efficiency across diverse molecular benchmarks.

cs.LG

Post-Training Shifts Confidence: A Three-Stage Analysis of How SFT, RL, and OPD Shape CoT Calibration

Large language models have made strong reasoning gains through supervised fine-tuning, reinforcement learning, and on-policy distillation, yet these post-training methods are usually evaluated only by final-answer accuracy. We study how they reshape confidence during reasoning. We introduce a three-stage calibration framework that evaluates confidence before, during, and after chain-of-thought generation, corresponding to difficulty estimation, early termination, and answer aggregation. Through a controlled comparison on mathematical reasoning benchmarks, we find that OPD provides the most useful pre-reasoning confidence, SFT gives the strongest online signal for early stopping, and RL produces the most reliable trace-level signal for aggregation. We further show that confidence reliability is position-dependent: RL confidence becomes informative after a path-commitment phase, while OPD confidence is useful early but can become inversely calibrated later. Based on this observation, we propose PosConf, a position-aware confidence strategy that uses confidence only from reliable relative-position intervals. PosConf improves RL answer aggregation by 6.1 points over majority voting and consistently improves OPD early stopping under tight token budgets, with gains up to 4.3 points by avoiding its later inverse-calibration region, showing that \emph{confidence in reasoning models should be used both stage-wise and position-awarely}. Our code is available at https://github.com/EIT-NLP/Post-Training-Calibration.

cs.CL

Dynamic Model Merging Made Slim

Model merging enables the reuse of fine-tuned models without joint training or access to original data. Dynamic merging further improves flexibility by selectively activating task-relevant parameters and efficiently composing experts across multiple tasks. However, existing dynamic methods either maintain a full shared model with tiny experts or allocate excessive capacity to experts, leading to suboptimal accuracy--efficiency trade-offs. To address this, we propose DiDi-Merging, a slim dynamic merging framework that leverages differentiable rank allocation to balance shared and expert parameters. By formulating parameter budgeting as differentiable rank optimization in low-rank modules and introducing a data-free refinement step to recover task fidelity, DiDi-Merging matches prior dynamic baselines at only 1.24x the parameters of a single fine-tuned model and surpasses them at 1.4x, substantially more compact than methods requiring > 2x storage. DiDi-Merging applies across vision, language, and multimodal tasks.

cs.LG

Evolving Idea Graphs with Learnable Edits-and-Commits for Multi-Agent Scientific Ideation

LLM-empowered multi-agent systems offer new potential to accelerate scientific discovery by generating novel research ideas. However, existing methods typically coordinate agents through temporary texts, such as drafts or chat logs; it is difficult to pinpoint the weaknesses in the generated ideas and how the agents refine them. To this end, we introduce \textbf{Evolving Idea Graphs} (EIG), a graph-based multi-agent scientific ideation framework that can generate high-performance research ideas across various benchmark-native metrics, such as novelty, feasibility, and clarity. Instead of coordinating solely through texts, EIG represents a partially formed proposal as an evolving idea graph, where nodes capture scientific claims and edges encode relations (e.g., support and conflict), enabling unresolved weaknesses to remain identifiable throughout the idea evolving process. Specifically, a learned two-head controller operates over the evolving graph to guide the ideation: one head selects graph edits for agents to execute, while the other decides when the graph is ready for commit as final proposal synthesis. On AI Idea Bench 2025 and LiveIdeaBench, EIG outperforms all compared systems on both automatic benchmark scores and blind expert ratings. Ablations further show that explicit graph state provides the main performance gains, and learned edit-and-commit control adds consistent improvements.

cs.MA

Scalable Dielectric Tensor Predictions for Inorganic Materials using Equivariant Graph Neural Networks

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on specially-designed network architectures to enforce O(3) equivariance. However, to preserve equivariance, these specially-designed models restrict the update of equivariant features during message passing to linear transformations or gated equivariant nonlinearities. The inability to implicitly characterize more complex nonlinear structures may reduce the predictive accuracy of the model. In this study, we introduce a frame-averaging-based approach to achieve equivariant dielectric tensor prediction. We propose GoeCTP, an O(3)-equivariant framework that predicts dielectric tensors without imposing any structural restrictions on the backbone network. We benchmark its performance against several state-of-the-art models and further employ it for large-scale virtual screening of thermodynamically stable materials from the Materials Project database. GoeCTP successfully identifies various promising candidates, such as Zr(InBr$_3$)$_2$ (band gap $E_g = 2.41$ eV, dielectric constant $\overline{\varepsilon} = 194.72$) and SeI$_2$ (anisotropy ratio $\alpha_r = 96.763$), demonstrating its accuracy and efficiency in accelerating the discovery of advanced inorganic dielectric materials.

cond-mat.mtrl-sci

HybridFlow: Resource-Adaptive Subtask Routing for Efficient Edge-Cloud LLM Inference

Edge-cloud collaborative inference is becoming a practical necessity for LLM-powered edge devices: on-device models often cannot afford the required reasoning capability, while cloud-only inference could be prohibitively costly and slow under strict latency and token/API budgets. However, existing edge-cloud collaboration methods often route per query or fixed steps simply based-on the estimated difficulty. Such coarse and static heuristics overlook subtask dependencies, missing opportunities for parallel execution and budget-adaptive routing. To this end, we propose \textbf{HybridFlow}, a resource-adaptive edge-cloud inference framework that (i) builds a dependency-aware DAG for each query and executes newly unlocked subtasks in parallel, reducing end-to-end latency; (ii) routes each subtask online to the edge or cloud via a learned benefit--cost utility model that dynamically trades accuracy gains against token/API and latency budgets, thereby reducing unnecessary cloud usage while preserving reasoning quality. Across GPQA, MMLU-Pro, AIME24, and LiveBench-Reasoning, HybridFlow improves the cost-accuracy trade-off, reducing latency and cloud API usage while maintaining competitive accuracy against strong structured reasoning baselines.

cs.DC

S-DAG: A Subject-Based Directed Acyclic Graph for Multi-Agent Heterogeneous Reasoning

Large Language Models (LLMs) have achieved impressive performance in complex reasoning problems. Their effectiveness highly depends on the specific nature of the task, especially the required domain knowledge. Existing approaches, such as mixture-of-experts, typically operate at the task level; they are too coarse to effectively solve the heterogeneous problems involving multiple subjects. This work proposes a novel framework that performs fine-grained analysis at subject level equipped with a designated multi-agent collaboration strategy for addressing heterogeneous problem reasoning. Specifically, given an input query, we first employ a Graph Neural Network to identify the relevant subjects and infer their interdependencies to generate an \textit{Subject-based Directed Acyclic Graph} (S-DAG), where nodes represent subjects and edges encode information flow. Then we profile the LLM models by assigning each model a subject-specific expertise score, and select the top-performing one for matching corresponding subject of the S-DAG. Such subject-model matching enables graph-structured multi-agent collaboration where information flows from the starting model to the ending model over S-DAG. We curate and release multi-subject subsets of standard benchmarks (MMLU-Pro, GPQA, MedMCQA) to better reflect complex, real-world reasoning tasks. Extensive experiments show that our approach significantly outperforms existing task-level model selection and multi-agent collaboration baselines in accuracy and efficiency. These results highlight the effectiveness of subject-aware reasoning and structured collaboration in addressing complex and multi-subject problems.

cs.MA

The Compositional Architecture of Regret in Large Language Models

Regret in Large Language Models refers to their explicit regret expression when presented with evidence contradicting their previously generated misinformation. Studying the regret mechanism is crucial for enhancing model reliability and helps in revealing how cognition is coded in neural networks. To understand this mechanism, we need to first identify regret expressions in model outputs, then analyze their internal representation. This analysis requires examining the model's hidden states, where information processing occurs at the neuron level. However, this faces three key challenges: (1) the absence of specialized datasets capturing regret expressions, (2) the lack of metrics to find the optimal regret representation layer, and (3) the lack of metrics for identifying and analyzing regret neurons. Addressing these limitations, we propose: (1) a workflow for constructing a comprehensive regret dataset through strategically designed prompting scenarios, (2) the Supervised Compression-Decoupling Index (S-CDI) metric to identify optimal regret representation layers, and (3) the Regret Dominance Score (RDS) metric to identify regret neurons and the Group Impact Coefficient (GIC) to analyze activation patterns. Our experimental results successfully identified the optimal regret representation layer using the S-CDI metric, which significantly enhanced performance in probe classification experiments. Additionally, we discovered an M-shaped decoupling pattern across model layers, revealing how information processing alternates between coupling and decoupling phases. Through the RDS metric, we categorized neurons into three distinct functional groups: regret neurons, non-regret neurons, and dual neurons.

cs.CL

Understanding and Mitigating Cross-lingual Privacy Leakage via Language-specific and Universal Privacy Neurons

Large Language Models (LLMs) trained on massive data capture rich information embedded in the training data. However, this also introduces the risk of privacy leakage, particularly involving personally identifiable information (PII). Although previous studies have shown that this risk can be mitigated through methods such as privacy neurons, they all assume that both the (sensitive) training data and user queries are in English. We show that they cannot defend against the privacy leakage in cross-lingual contexts: even if the training data is exclusively in one language, these (private) models may still reveal private information when queried in another language. In this work, we first investigate the information flow of cross-lingual privacy leakage to give a better understanding. We find that LLMs process private information in the middle layers, where representations are largely shared across languages. The risk of leakage peaks when converted to a language-specific space in later layers. Based on this, we identify privacy-universal neurons and language-specific privacy neurons. Privacy-universal neurons influence privacy leakage across all languages, while language-specific privacy neurons are only related to specific languages. By deactivating these neurons, the cross-lingual privacy leakage risk is reduced by 23.3%-31.6%.

cs.CL

Knowledge Fusion of Large Language Models Via Modular SkillPacks

Cross-capability transfer is a key challenge in large language model (LLM) research, with applications in multi-task integration, model compression, and continual learning. Recent works like FuseLLM and FuseChat have demonstrated the potential of transferring multiple model capabilities to lightweight models, enhancing adaptability and efficiency, which motivates our investigation into more efficient cross-capability transfer methods. However, existing approaches primarily focus on small, homogeneous models, limiting their applicability. For large, heterogeneous models, knowledge distillation with full-parameter fine-tuning often overlooks the student model's intrinsic capacity and risks catastrophic forgetting, while PEFT methods struggle to effectively absorb knowledge from source LLMs. To address these issues, we introduce GraftLLM, a novel method that stores source model capabilities in a target model with SkillPack format. This approach preserves general capabilities, reduces parameter conflicts, and supports forget-free continual learning and model fusion. We employ a module-aware adaptive compression strategy to compress parameter updates, ensuring efficient storage while maintaining task-specific knowledge. The resulting SkillPack serves as a compact and transferable knowledge carrier, ideal for heterogeneous model fusion and continual learning. Experiments across various scenarios demonstrate that GraftLLM outperforms existing techniques in knowledge transfer, knowledge fusion, and forget-free learning, providing a scalable and efficient solution for cross-capability transfer. The code is publicly available at: https://github.com/duguodong7/GraftLLM.

cs.AI

Latent Imputation before Prediction: A New Computational Paradigm for De Novo Peptide Sequencing

De novo peptide sequencing is a fundamental computational technique for ascertaining amino acid sequences of peptides directly from tandem mass spectrometry data, eliminating the need for reference databases. Cutting-edge models usually encode the observed mass spectra into latent representations from which peptides are predicted autoregressively. However, the issue of missing fragmentation, attributable to factors such as suboptimal fragmentation efficiency and instrumental constraints, presents a formidable challenge in practical applications. To tackle this obstacle, we propose a novel computational paradigm called \underline{\textbf{L}}atent \underline{\textbf{I}}mputation before \underline{\textbf{P}}rediction (LIPNovo). LIPNovo is devised to compensate for missing fragmentation information within observed spectra before executing the final peptide prediction. Rather than generating raw missing data, LIPNovo performs imputation in the latent space, guided by the theoretical peak profile of the target peptide sequence. The imputation process is conceptualized as a set-prediction problem, utilizing a set of learnable peak queries to reason about the relationships among observed peaks and directly generate the latent representations of theoretical peaks through optimal bipartite matching. In this way, LIPNovo manages to supplement missing information during inference and thus boosts performance. Despite its simplicity, experiments on three benchmark datasets demonstrate that LIPNovo outperforms state-of-the-art methods by large margins. Code is available at \href{https://github.com/usr922/LIPNovo}{https://github.com/usr922/LIPNovo}.

cs.CE

Local-Global Associative Frames for Symmetry-Preserving Crystal Structure Modeling

Crystal structures are defined by the periodic arrangement of atoms in 3D space, inherently making them equivariant to SO(3) group. A fundamental requirement for crystal property prediction is that the model's output should remain invariant to arbitrary rotational transformations of the input structure. One promising strategy to achieve this invariance is to align the given crystal structure into a canonical orientation with appropriately computed rotations, or called frames. However, existing work either only considers a global frame or solely relies on more advanced local frames based on atoms' local structure. A global frame is too coarse to capture the local structure heterogeneity of the crystal, while local frames may inadvertently disrupt crystal symmetry, limiting their expressivity. In this work, we revisit the frame design problem for crystalline materials and propose a novel approach to construct expressive Symmetry-Preserving Frames, dubbed as SPFrame, for modeling crystal structures. Specifically, this local-global associative frame constructs invariant local frames rather than equivariant ones, thereby preserving the symmetry of the crystal. In parallel, it integrates global structural information to construct an equivariant global frame to enforce SO(3) invariance. Extensive experimental results demonstrate that SPFrame consistently outperforms traditional frame construction techniques and existing crystal property prediction baselines across multiple benchmark tasks.

cs.CE

HPS: Hard Preference Sampling for Human Preference Alignment

Aligning Large Language Model (LLM) responses with human preferences is vital for building safe and controllable AI systems. While preference optimization methods based on Plackett-Luce (PL) and Bradley-Terry (BT) models have shown promise, they face challenges such as poor handling of harmful content, inefficient use of dispreferred responses, and, specifically for PL, high computational costs. To address these issues, we propose Hard Preference Sampling (HPS), a novel framework for robust and efficient human preference alignment. HPS introduces a training loss that prioritizes the most preferred response while rejecting all dispreferred and harmful ones. It emphasizes "hard" dispreferred responses -- those closely resembling preferred ones -- to enhance the model's rejection capabilities. By leveraging a single-sample Monte Carlo sampling strategy, HPS reduces computational overhead while maintaining alignment quality. Theoretically, HPS improves sample efficiency over existing PL methods and maximizes the reward margin between preferred and dispreferred responses, ensuring clearer distinctions. Experiments on HH-RLHF and PKU-Safety datasets validate HPS's effectiveness, achieving comparable BLEU and reward scores while greatly improving reward margins and thus reducing harmful content generation.

cs.AI

FedMUA: Exploring the Vulnerabilities of Federated Learning to Malicious Unlearning Attacks

Recently, the practical needs of ``the right to be forgotten'' in federated learning gave birth to a paradigm known as federated unlearning, which enables the server to forget personal data upon the client's removal request. Existing studies on federated unlearning have primarily focused on efficiently eliminating the influence of requested data from the client's model without retraining from scratch, however, they have rarely doubted the reliability of the global model posed by the discrepancy between its prediction performance before and after unlearning. To bridge this gap, we take the first step by introducing a novel malicious unlearning attack dubbed FedMUA, aiming to unveil potential vulnerabilities emerging from federated learning during the unlearning process. The crux of FedMUA is to mislead the global model into unlearning more information associated with the influential samples for the target sample than anticipated, thus inducing adverse effects on target samples from other clients. To achieve this, we design a novel two-step method, known as Influential Sample Identification and Malicious Unlearning Generation, to identify and subsequently generate malicious feature unlearning requests within the influential samples. By doing so, we can significantly alter the predictions pertaining to the target sample by initiating the malicious feature unlearning requests, leading to the deliberate manipulation for the user adversely. Additionally, we design a new defense mechanism that is highly resilient against malicious unlearning attacks. Extensive experiments on three realistic datasets reveal that FedMUA effectively induces misclassification on target samples and can achieve an 80% attack success rate by triggering only 0.3% malicious unlearning requests.

cs.CR

Accelerating AIGC Services with Latent Action Diffusion Scheduling in Edge Networks

Artificial Intelligence Generated Content (AIGC) has gained significant popularity for creating diverse content. Current AIGC models primarily focus on content quality within a centralized framework, resulting in a high service delay and negative user experiences. However, not only does the workload of an AIGC task depend on the AIGC model's complexity rather than the amount of data, but the large model and its multi-layer encoder structure also result in a huge demand for computational and memory resources. These unique characteristics pose new challenges in its modeling, deployment, and scheduling at edge networks. Thus, we model an offloading problem among edges for providing real AIGC services and propose LAD-TS, a novel Latent Action Diffusion-based Task Scheduling method that orchestrates multiple edge servers for expedited AIGC services. The LAD-TS generates a near-optimal offloading decision by leveraging the diffusion model's conditional generation capability and the reinforcement learning's environment interaction ability, thereby minimizing the service delays under multiple resource constraints. Meanwhile, a latent action diffusion strategy is designed to guide decision generation by utilizing historical action probability, enabling rapid achievement of near-optimal decisions. Furthermore, we develop DEdgeAI, a prototype edge system with a refined AIGC model deployment to implement and evaluate our LAD-TS method. DEdgeAI provides a real AIGC service for users, demonstrating up to 29.18% shorter service delays than the current five representative AIGC platforms. We release our open-source code at https://github.com/ChangfuXu/DEdgeAI/.

cs.LG