arXiv subjects

Wenbin Hu

Publications and source records attributed to Wenbin Hu.

At least 19 recordsLinked to original sources

arXiv2026

DASH: Divergence-Adaptive Supervision Horizons for On-Policy Self-Distillation of Reasoning Models

Reinforcement learning with verifiable rewards (RLVR) improves the reasoning capabilities of large language models using automatically verifiable outcome signals, but these signals are typically sparse and at the sequence-level. On-policy self-distillation (OPSD) mitigates this sparsity by querying a privileged teacher at student-visited prefixes and providing dense token-level distributional supervision. Although this dense supervision alleviates signal sparsity, we find that standard OPSD still underexploits the temporal structure of the rollout. It assigns every local divergence the same coefficient, regardless of its position or the divergence sequence in which it occurs. In on-policy autoregressive generation, the same divergence magnitude can follow different discrepancy histories, reflecting different evolutions of the mismatch between the teacher and student. Since the local scalar alone cannot distinguish these temporal contexts, standard OPSD cannot adapt its token-level weights to the realized discrepancy sequence. To address this limitation, we propose Divergence-Adaptive Supervision Horizons (DASH). DASH maps the gap between each local distillation signal and the sequence-level mean to an adaptive propagation gate and then uses these gates to control backward multi-step aggregation. By doing so, DASH adjusts token-level supervision weights according to how local divergences evolve during generation. Experiments on three mathematical reasoning benchmarks across three model scales show that DASH improves over our matched vanilla OPSD reruns on every benchmark at all three scales. DASH reuses the teacher and student distributions that OPSD already computes, so the gains require no additional teacher or student forward pass. Code: https://github.com/DBtxy/DASH-OPSD

cs.AI↗

arXiv2026

RLPF: Reinforcement Learning from Performance Feedback for Code Generation

Code models are increasingly trained with execution feedback, but most training signals still stop at correctness. This leaves an important gap for systems code: two programs can pass the same tests while differing greatly in runtime. We study how to train code agents to prefer faster correct implementations, rather than treating efficiency only as an evaluation metric. The key difficulty is that runtime is a fragile reward. It is meaningful only after a program is correct, varies across tasks, and gives little guidance when most sampled programs fail to compile or run. We propose \textbf{RLPF}, reinforcement learning from performance feedback, which turns execution outcomes into a staged reward. Failed programs are ordered by execution progress, while correct programs are ranked by their relative improvement from the baseline toward the expert reference. This gives useful feedback before correctness and performance-sensitive feedback after correctness. Fine-tuning Qwen3-32B with RLPF on PerfCodeBench raises correct-and-runnable solutions from $11.1\%$ to $54.6\%$ and improves relative efficiency from $8.1\%$ to $38.6\%$. The trained model becomes competitive with stronger open-weight systems, and its optimization behavior transfers modestly to EffiBench-X. Additional studies show that model-generated references provide useful but weaker supervision, and that the full composite reward is more reliable than correctness-only or runtime-only baselines. These results suggest that code agents can be trained not only to pass tests, but also to optimize the programs they write.

cs.LG↗

arXiv2026

Isolation as a First-Class Principle for LLM-Agent System Safety: Concepts, Taxonomy, Challenges and Future Directions

The capability of LLM agents to function as the ``brain'' of a system fundamentally expands the scope of analysis beyond a standalone model. Consequently, safety is no longer only about input--output content alignment. It also concerns system behavior and real-world execution outcomes. However, the current literature is fragmented across attack types, applications, and benchmarks. This makes it hard to explain why failures such as prompt injection, tool misuse, and memory poisoning often share the same structural cause, and how they spread through an agent workflow. In this survey, we treat isolation as a first-class principle for LLM-agent system safety. By isolation, we refer to the separation of user inputs, tool access, execution channels, inter-agent communication, and environment-originated context. We organize the literature with a boundary-centric taxonomy of five boundaries: user-agent, agent-tool, agent-execution, agent-agent, and system-environment. This view helps identify where the loss of isolation first occurs, how compromise propagates across boundaries, and which defenses are most relevant at each interface. We also summarize cross-boundary failure paths, discuss open challenges, and outline a research agenda for isolation-by-construction in future agent systems.

cs.AI↗

arXiv2026

SING: Synthetic Intention Graph for Scalable Active Tool Discovery in LLM Agents

Large language model (LLM) agents increasingly rely on agent harnesses that manage context, tools, and multi-turn execution, making tools a central interface for acting in realistic digital environments. As harness-connected tool ecosystems expand to hundreds or thousands of APIs, services, and task-specific skills, exhaustive tool schema injection becomes costly and imposes a closed-world assumption that limits agents to a predefined static inventory. Retrieval-augmented tool selection offers a natural alternative, but existing one-shot retrieval methods often fail to align isolated tool descriptions with the agent's true task intention, especially in long-horizon tasks where required capabilities emerge through decomposition, observations, and newly induced subgoals. We propose SING, an intention-aware active tool discovery framework that builds an intention-tool graph linking user intentions, tool capabilities, and tool collaboration patterns, and dynamically retrieves tools according to evolving task states. Using a unified corpus of 7,471 tools, we evaluate SING on three real-world tool-use benchmarks. SING improves Global Recall@5 by up to 59.8% and downstream success rate by up to 28.9% over baselines, while reducing full-corpus tool-schema exposure by 99.8%, demonstrating that intention-aware graph structure enables more accurate and context-efficient tool discovery in large-scale agentic ecosystems.

cs.CL↗

arXiv2026

UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations

Current 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs microscopic quantum behaviors. Consequently, these purely topological models suffer from critical representational blind spots, particularly in capturing long-range electron delocalization and non-covalent interactions, imposing a severe theoretical ceiling on predicting complex quantum properties. To bridge this physical gap and standardize research in electron density-enhanced molecular learning, we first construct the large-scale UniField-ED Benchmark. Comprising the QM9-ED and QMugs-ED datasets, this benchmark provides natively aligned discrete graphs and high-fidelity ED point clouds. Building upon this data infrastructure, we introduce UniField, an SE(3)-equivariant multimodal architecture that intrinsically intertwines discrete topological graphs with continuous quantum electronic environments. Extensive empirical evaluations across all three benchmarks demonstrate that UniField establishes new state-of-the-art performance. Specifically, UniField achieves a 14.8% improvement in overall predictive performance against the leading topology-only SOTA on the ED5-OE benchmark, alongside a 37.0% performance gain over top pure-ED models. Furthermore, on the complex drug-like dataset QMugs-ED, it yields a striking 28.2% average precision improvement across frontier orbital properties. Alongside new SOTA results on QM9-ED, our method establishes a rigorous foundation for next-generation computational chemistry. Code and datasets are anonymously available at https://anonymous.4open.science/r/UniField-ED-5B1B.

physics.chem-ph↗

arXiv2026

When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors

Accurate prediction of molecular properties underpins drug discovery and material design, yet even state-of-the-art models remain vulnerable to localized failure modes that aggregate metrics cannot detect. The places where molecular similarity should be most helpful are also places where standard evaluation can be most misleading. Property cliffs expose this gap: structurally similar molecules can still differ sharply in target property, so models with competitive overall performance may fail in high-risk local neighborhoods. To expose and mitigate this failure mode, CliffSplit, a cliff-aware evaluation protocol that constructs locally supported, cliff-exposed test cases, and CliffLoss, a model-agnostic train-only mitigation mechanism for cliff-sensitive errors, are introduced. Experiments on three QM9 targets and three MoleculeNet tasks across five backbones show that CliffSplit reveals at least 15% higher error in cliff-heavy QM9 regions, while CliffLoss reduces the cliff-to-smooth error gap by up to 30% on Lipophilicity and improves overall MAE by 9.7%. Together, these results turn molecular similarity failure from a descriptive anomaly into a benchmarked evaluation problem for molecular machine learning. The code is available at https://anonymous.4open.science/r/Cliff_Loss.

cs.LG↗

arXiv2026

Rethinking Molecular OOD Generalization via Target-Aware Source Selection

Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap, predisposing models to shortcut learning and overestimating their true extrapolation capability; meanwhile, conventional domain adaptation paradigms suffer under extreme structural shifts, as blindly aligning heterogeneous source libraries injects topological noise and triggers negative transfer. To address these two challenges, scaffold-cluster out-of-distribution performance evaluation benchmark (SCOPE-BENCH), a benchmark built on cluster-level partitioning in an explicit physicochemical descriptor space, is proposed alongside policy optimization for multi-source adaptation (POMA), a framework that formulates knowledge transfer as a retrieve-compose-adapt pipeline: labeled source scaffolds structurally close to the unlabeled target are first identified as proxy targets; a reinforcement learning policy then adaptively selects the optimal source subset from an exponentially large candidate pool; and dual-scale domain adaptation is finally performed at macroscopic topological and microscopic pharmacophore scales. Evaluations show that prediction errors of state-of-the-art 3D molecular models surge by up to 8.0x on SCOPE-BENCH with a mean of 5.9x, while POMA achieves up to an 11.2% reduction in mean absolute error with an average relative improvement of 6.2% across diverse backbone architectures. Code is available at https://anonymous.4open.science/r/Molecular-OOD-Code-73F6.

cs.LG↗

arXiv2026

PerfCodeBench: Benchmarking LLMs for System-Level High-Performance Code Optimization

Large language models (LLMs) can often generate functionally correct code, but their ability to produce efficient implementations for performance-critical systems tasks remains limited. Existing code benchmarks mainly emphasize correctness or algorithmic problem solving, while realistic systems-level optimization is still underexplored. To address this gap, we introduce PerfCodeBench, an executable benchmark for evaluating LLMs on high-performance code optimization. The tasks require system-level implementation choices, hardware-aware optimization, and careful handling of performance bottlenecks. Each task includes executable correctness checks, a baseline implementation, and a reference optimized solution. This allows us to evaluate both correctness and runtime-oriented efficiency. Our evaluation on a broad set of state-of-the-art LLMs shows a clear gap between model-generated code and expert-optimized implementations. The gap is especially large on tasks involving parallelism and GPU operations. Current models also show weaknesses in cross-language robustness and in consistently reaching expert-level efficiency. These results suggest that performance-aware evaluation are still needed. LLMs should move beyond generating merely correct code toward producing efficient systems software. We submit the benchmark data, evaluation infrastructure, and complete logs of all LLMs-generated code at https://anonymous.4open.science/r/perfcodebench-7CDE.

cs.SE↗

arXiv2026

From Single-Step Edit Response to Multi-Step Molecular Optimization

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select one local structural edit from a candidate set that is strictly filtered by chemical feasibility rules. This level mismatch between supervision and decision makes oracle-in-the-loop search unstable in molecular optimization. Regressing on property differences between molecule pairs improves data efficiency but relies on oracle-in-the-loop search, entangling transformation effects with global context and providing limited guidance for selecting the next feasible edit, often resorting to oracle-in-the-loop search. For this reason, we propose a response-oriented discrete edit optimization approach comprising two tightly coupled components: a single-step molecular edit response predictor (SMER) and a multi-step planner that composes local predictions into optimization trajectories via guided tree search (SMER-Opt). The approach learns a directional evaluation model over edit actions to support constraint-aware planning. It mines weakly related molecule pairs and decomposes their structural differences into minimal edit units, turning endpoint property annotations into process-level supervision and yielding reusable, transferable action primitives. A directional edit evaluator then scores feasible candidate edits by their likelihood of moving the molecule toward the desired property change, substantially reducing dependence on external evaluator queries at decision time. Code is available at https://anonymous.4open.science/r/SMER.

cs.AI↗

arXiv2026

GraphSculptor: Sculpting Pre-training Coreset for Graph Self-supervised Learning

Graph self-supervised learning typically relies on large-scale unlabeled datasets, heavily inflating computational costs. However, empirical evidence suggests that these datasets contain substantial redundancy-our analysis reveals that uniformly subsampling 50% of graphs retains over 96% of downstream performance. To exploit this redundancy, we introduce GraphSculptor for pre-training coreset construction. Unlike methods dependent on additional training-time signals or limited solely to topological statistics, GraphSculptor provides a label-free solution that constructs coresets via two complementary perspectives: intrinsic structure and contextual semantics. Concretely, structural diversity is quantified using intrinsic graph statistics, yielding a structural feature vector for each graph, while semantic diversity is captured by utilizing a pre-trained language model to encode descriptions generated via graph-to-text. GraphSculptor integrates these signals into a unified metric space and performs cluster-aware selection to preserve joint structural-semantic diversity. We further derive a theoretical bound on the loss gap between coreset and full-data pre-training, offering theoretical motivation for our selection formulation. Extensive experiments demonstrate that GraphSculptor effectively sculpts the dataset: a 10% coreset achieves 99.6% of full-data performance while reducing pre-training time by nearly 90%, offering a scalable solution for data-efficient graph pre-training.

cs.LG↗

arXiv2026

ContextLens: Modeling Imperfect Privacy and Safety Context for Legal Compliance

Individuals' concerns about data privacy and AI safety are highly contextualized and extend beyond sensitive patterns. Addressing these issues requires reasoning about the context to identify and mitigate potential risks. Though researchers have widely explored using large language models (LLMs) as evaluators for contextualized safety and privacy assessments, these efforts typically assume the availability of complete and clear context, whereas real-world contexts tend to be ambiguous and incomplete. In this paper, we propose ContextLens, a semi-rule-based framework that leverages LLMs to ground the input context in the legal domain and explicitly identify both known and unknown factors for legal compliance. Instead of directly assessing safety outcomes, our ContextLens instructs LLMs to answer a set of crafted questions that span over applicability, general principles and detailed provisions to assess compliance with pre-defined priorities and rules. We conduct extensive experiments on existing compliance benchmarks that cover the General Data Protection Regulation (GDPR) and the EU AI Act. The results suggest that our ContextLens can significantly improve LLMs' compliance assessment and surpass existing baselines without any training. Additionally, our ContextLens can further identify the ambiguous and missing factors.

cs.CL↗

arXiv2026

GrandGuard: Taxonomy, Benchmark, and Safeguards for Elderly-Chatbot Interaction Safety

As older adults increasingly use LLM-based chatbots for companionship and assistance, a safety gap is emerging. Older adults may face vulnerabilities from social isolation, limited digital literacy, and cognitive decline, yet existing safety benchmarks largely target general harms and overlook elderly-specific risks. For example, a prompt such as "how to repair a ceiling light alone in the dark" may be benign for most users but poses a serious fall risk for older adults with mobility limitations. We introduce GrandGuard, the first comprehensive framework for assessing and mitigating elderly-specific contextual risks in LLM interactions. We develop a three-level taxonomy with 50 fine-grained risk types across mental well-being, financial, medical, toxicity, and privacy domains, grounded in real-world incidents, community discussions, and analysis of stakeholder studies. Using this taxonomy, we construct a benchmark of 10,404 labeled prompts and responses, showing that several leading LLMs mishandle elderly-specific contextual risks in over 50% of cases. We mitigate these failures with two safeguards: a fine-tuned Llama-Guard-3 and a policy-enhanced gpt-oss-safeguard-20b, achieving up to 96.2% and 90.9% unsafe-prompt detection accuracy, respectively. GrandGuard lays the groundwork for AI systems that move beyond general safety to support aging populations.

cs.HC↗

arXiv2026

OmniCompliance-100K: A Multi-Domain, Rule-Grounded, Real-World Safety Compliance Dataset

Ensuring the safety and compliance of large language models (LLMs) is of paramount importance. However, existing LLM safety datasets often rely on ad-hoc taxonomies for data generation and suffer from a significant shortage of rule-grounded, real-world cases that are essential for robustly protecting LLMs. In this work, we address this critical gap by constructing a comprehensive safety dataset from a compliance perspective. Using a powerful web-searching agent, we collect a rule-grounded, real-world case dataset OmniCompliance-100K, sourced from multi-domain authoritative references. The dataset spans 74 regulations and policies across a wide range of domains, including security and privacy regulations, content safety and user data privacy policies from leading AI companies and social media platforms, financial security requirements, medical device risk management standards, educational integrity guidelines, and protections of fundamental human rights. In total, our dataset contains 12,985 distinct rules and 106,009 associated real-world compliance cases. Our analysis confirms a strong alignment between the rules and their corresponding cases. We further conduct extensive benchmarking experiments to evaluate the safety and compliance capabilities of advanced LLMs across different model scales. Our experiments reveal several interesting findings that have great potential to offer valuable insights for future LLM safety research.

cs.CL↗

arXiv2026

Variational Bayesian Flow Network for Graph Generation

Graph generation aims to sample discrete node and edge attributes while satisfying coupled structural constraints. Diffusion models for graphs often adopt largely factorized forward-noising, and many flow-matching methods start from factorized reference noise and coordinate-wise interpolation, so node-edge coupling is not encoded by the generative geometry and must be recovered implicitly by the core network, which can be brittle after discrete decoding. Bayesian Flow Networks (BFNs) evolve distribution parameters and naturally support discrete generation. But classical BFNs typically rely on factorized beliefs and independent channels, which limit geometric evidence fusion. We propose Variational Bayesian Flow Network (VBFN), which performs a variational lifting to a tractable joint Gaussian variational belief family governed by structured precisions. Each Bayesian update reduces to solving a symmetric positive definite linear system, enabling coupled node and edge updates within a single fusion step. We construct sample-agnostic sparse precisions from a representation-induced dependency graph, thereby avoiding label leakage while enforcing node-edge consistency. On synthetic and molecular graph datasets, VBFN improves fidelity and diversity, and surpasses baseline methods.

cs.LG↗

arXiv2026

PCEvo: Path-Consistent Molecular Representation via Virtual Evolutionary

Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are expensive to obtain and therefore limited in availability. Under the few-shot setting, models trained with scarce supervision often learn brittle structure-property relationships, resulting in substantially higher prediction errors and reduced generalization to unseen molecules. To address this limitation, we propose PCEvo, a path-consistent representation method that learns from virtual paths through dynamic structural evolution. PCEvo enumerates multiple chemically feasible edit paths between retrieved similar molecular pairs under topological dependency constraints. It transforms the labels of the two molecules into stepwise supervision along each virtual evolutionary path. It introduces a path-consistency objective that enforces prediction invariance across alternative paths connecting the same two molecules. Comprehensive experiments on the QM9 and MoleculeNet datasets demonstrate that PCEvo substantially improves the few-shot generalization performance of baseline methods. The code is available at https://anonymous.4open.science/r/PCEvo-4BF2.

q-bio.BM↗

arXiv2025

FP-AbDiff: Improving Score-based Antibody Design by Capturing Nonequilibrium Dynamics through the Underlying Fokker-Planck Equation

Computational antibody design holds immense promise for therapeutic discovery, yet existing generative models are fundamentally limited by two core challenges: (i) a lack of dynamical consistency, which yields physically implausible structures, and (ii) poor generalization due to data scarcity and structural bias. We introduce FP-AbDiff, the first antibody generator to enforce Fokker-Planck Equation (FPE) physics along the entire generative trajectory. Our method minimizes a novel FPE residual loss over the mixed manifold of CDR geometries (R^3 x SO(3)), compelling locally-learned denoising scores to assemble into a globally coherent probability flow. This physics-informed regularizer is synergistically integrated with deep biological priors within a state-of-the-art SE(3)-equivariant diffusion framework. Rigorous evaluation on the RAbD benchmark confirms that FP-AbDiff establishes a new state-of-the-art. In de novo CDR-H3 design, it achieves a mean Root Mean Square Deviation of 0.99 {\AA} when superposing on the variable region, a 25% improvement over the previous state-of-the-art model, AbX, and the highest reported Contact Amino Acid Recovery of 39.91%. This superiority is underscored in the more challenging six-CDR co-design task, where our model delivers consistently superior geometric precision, cutting the average full-chain Root Mean Square Deviation by ~15%, and crucially, achieves the highest full-chain Amino Acid Recovery on the functionally dominant CDR-H3 loop (45.67%). By aligning generative dynamics with physical laws, FP-AbDiff enhances robustness and generalizability, establishing a principled approach for physically faithful and functionally viable antibody design.

cs.LG↗

arXiv2025

Transport-Coupled Bayesian Flows for Molecular Graph Generation

Molecular graph generation (MGG) is essentially a multi-class generative task, aimed at predicting categories of atoms and bonds under strict chemical and structural constraints. However, many prevailing diffusion paradigms learn to regress numerical embeddings and rely on a hard discretization rule during sampling to recover discrete labels. This introduces a fundamental discrepancy between training and sampling. While models are trained for point-wise numerical fidelity, the sampling process fundamentally relies on crossing categorical decision boundaries. This discrepancy forces the model to expend efforts on intra-class variations that become irrelevant after discretization, ultimately compromising diversity, structural statistics, and generalization performance. Therefore, we propose TopBF, a unified framework that (i) performs MGG directly in continuous parameter distributions, (ii) learns graph-topological understanding through a Quasi-Wasserstein optimal-transport coupling under geodesic costs, and (iii) supports controllable, property-conditioned generation during sampling without retraining the base model. TopBF innovatively employs cumulative distribution function (CDF) to compute category probabilities induced by the Gaussian channel, thereby unifying the training objective with the sampling discretization operation. Experiments on QM9 and ZINC250k demonstrate superior structural fidelity and efficient generation with improved performance.

cs.LG↗

arXiv2025

GSPR: Aligning LLM Safeguards as Generalizable Safety Policy Reasoners

As large language models (LLMs) are integrated into numerous applications, LLMs' safety becomes critical for both application developers and intended users. Currently, great efforts have been made to develop safety benchmarks with fine-grained taxonomies. However, these benchmarks' taxonomies are disparate with different safety policies. Thus, existing safeguards trained on these benchmarks are either coarse-grained to only distinguish between "safe'' and "unsafe,'' or constrained by the specified narrow risk taxonomies. To leverage these fine-grained safety policies across multiple safety taxonomies, we propose GSPR, a Generalizable Safety Policy Reasoner to identify unsafe inputs and outputs with violated safety taxonomies and concise explanations. Unlike prior safeguards which only cover a fixed set of risk factors, GSPR incentivizes its reasoning capability with varied safety taxonomies through reinforcement learning. Our GSPR can be trained across multiple safety benchmarks with distinct taxonomies and naturally exhibits powerful generalization ability. We conduct extensive experiments to show that GSPR significantly improves existing safety guardrails' reasoning capabilities for both safety and category prediction tasks. Moreover, GSPR also achieves the least inference token costs with explanations.

cs.CR↗