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Tong Zhu

Publications and source records attributed to Tong Zhu.

At least 19 recordsLinked to original sources
arXiv2026

Demystifying the Privacy-Utility Trade-off in LLM Interactions

The integration of Large Language Models into daily tasks relies on context-rich instructions, inevitably exposing sensitive user information. Current privacy-preserving methods typically employ context-agnostic static rules, causing severe utility degradation. However, the specific mechanisms governing how sanitization impacts downstream performance remain largely underexplored. To address this, we conduct a systematic analysis to deconstruct the privacy-utility trade-off, uncovering three underlying mechanisms: (1) Context-Dependent Utility, which first establishes when to sanitize by revealing that data value shifts from critical constraints to dispensable noise based on user intent; (2) Strategic Adaptation, which subsequently determines how to sanitize by dictating that the choice between removal and replacement depends on the task's reliance on factual integrity versus structural coherence; and (3) Combinatorial Interplay, which finally extends the protection scope by demonstrating that attributes form a semantic web of synergistic dependencies or antagonistic redundancies. Guided by these insights, we introduce an intent-driven local protection framework. By distilling a lightweight model Veilmind-4B to drive a dynamic extraction-sanitization-restoration pipeline, our approach reaches a low-leakage privacy point while preserving substantially higher response utility than existing privacy-oriented baselines, advancing the privacy-utility trade-off toward the Pareto frontier.

cs.AI↗
arXiv2026

Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

Unraveling reaction mechanisms is central to modern chemistry, yet automating these investigations remains challenging because computational workflows still rely heavily on expert intervention. Here we introduce ARCHE, an autonomous agentic system that integrates a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to transform mechanistic inquiry into a scalable, self-validating process. ARCHE interprets scientific questions, generates and prioritizes mechanistic hypotheses, orchestrates computational workflows, and iteratively refines conclusions based on computed evidence within a closed loop. We validate its capabilities across three increasingly demanding scenarios: reconstructing stereocontrolling transition states and validating the corresponding reaction mechanism in a previously reported asymmetric catalytic reaction; proposing and validating a plausible radical pathway through iterative hypothesis refinement for a recently discovered but unpublished $\alpha$-iodoboronate C-I cleavage reaction; and identifying a chemically interpretable descriptor that governs selectivity in nickel-catalysed migratory cross-coupling reactions. By coupling agentic reasoning with rigorous computational validation, ARCHE advances autonomous mechanistic discovery and establishes a foundation for broader machine-assisted chemical research. The code for ARCHE is publicly available at https://github.com/JetAstra/Arche-Harness.

cs.AI↗
arXiv2026

TSBench: A physics-grounded benchmark for evaluating LLM understanding of chemical reaction mechanisms

Understanding a chemical reaction requires mapping a symbolic reactant-product description onto the three-dimensional pathway through which atoms rearrange, yet chemistry benchmarks for large language models (LLMs) largely probe factual knowledge and text-based reasoning. Here we introduce TSBench, a benchmark in which an LLM agent uses structure-editing tools to construct three-dimensional transition-state (TS) guesses verified by an automated quantum-chemical pipeline, yielding a physics-grounded pass/fail verdict. Across 546 evaluations of seven frontier LLMs on 78 elementary reactions, the aggregate success rate rose from 50.4% to 66.8% under diagnosis-driven revision; the best models approached 90% on the simplest reactions, yet performance dropped sharply with mechanistic complexity. Most failed attempts produced locally plausible saddle points whose reaction paths led to the wrong reactant-product pair, revealing local geometric intuition without a robust grasp of the global reaction coordinate. TSBench establishes a mechanism-level yardstick for LLM agents in mechanism-sensitive tasks such as synthesis planning and autonomous experimentation.

physics.chem-ph↗
arXiv2026

Evidence, Logic, and Compliance: Multi-Agent Structured Graph Reasoning with Expert Arbitration for Medical Referral

Medical referral (directing patients to the appropriate hospital department) is a complex decision-making process requiring the synthesis of multimodal data, including patient narratives, laboratory indicators, and radiology imaging. While Large Language Models (LLMs) have advanced medical dialogue systems, they struggle with real-world referral tasks due to two primary limitations: (1) Information Overload, where models fixate on high-frequency disease terms while overlooking subtle but critical urgency indicators; and (2) Unstructured Collaboration, where existing multi-agent frameworks rely on loose dialogue that leads to semantic drift and confirmation bias. To address these challenges, we introduce MASGR (Multi-Agent Structured Graph Reasoning), a framework that treats referral not as a classification task but as a structured graph construction problem. MASGR deploys specialized agents to extract evidence from distinct modalities and coordinates them through a clinical reasoning graph. This graph forces agents to establish explicit logical connections between conflicting evidence. Furthermore, we integrate a knowledge-guided arbitration mechanism that prioritizes patient safety rules over standard diagnostic classification. Extensive experiments on real-world medical records demonstrate that MASGR significantly outperforms state-of-the-art LLMs and existing multi-agent systems, particularly in complex cases requiring the balancing of chronic disease management and emergency intervention. The AI contribution lies in the Multi-Agent Structured Graph Reasoning framework that transforms unstructured multi-agent dialogue into a verifiable logical graph construction. The engineering application is demonstrated through its deployment in a complex healthcare decision-making system to optimize the precision of complex medical referrals.

cs.MA↗
arXiv2026

PhysECD: A Physics-Constrained E(3)-Equivariant Framework for Electronic Circular Dichroism Spectrum Prediction

The electronic circular dichroism (ECD) spectrum is a primary experimental probe for assigning the absolute configuration of chiral molecules, yet interpreting a measured spectrum requires time-dependent density functional theory (TDDFT) calculations that can cost hours per molecule and must be repeated for every candidate stereoisomer and conformation. We present PhysECD, a physics-constrained, parity-aware E(3)-equivariant framework that bypasses computationally expensive TDDFT and predicts ECD spectra directly from the 3D structure of an individual conformer. Instead of regressing the spectrum as an opaque sequence, PhysECD predicts the physical quantities that generate it: per-state excitation energies and electric and magnetic transition dipoles. These quantities determine the rotatory strength R -- the dot product of the two dipoles, a pseudoscalar that reverses sign under mirror reflection -- and yield the final spectrum through a differentiable Gaussian-broadening formula derived from the underlying physics. The parity structure of the equivariant features guarantees the correct chiroptical symmetry: reflecting a molecule exactly negates the predicted spectrum. On the CMCDS dataset, PhysECD attains a per-molecule spectral Pearson correlation of 0.642 (mean) / 0.822 (median), substantially exceeding prior learned predictors while remaining physically interpretable. Experiments across multiple backbones further show that the framework is backbone-agnostic, paving the way for real-time assignment of absolute configuration.

physics.chem-ph↗
arXiv2026

Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation

Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding because conventional saddle-point searches require expensive quantum-mechanical calculations. Recent machine-learning approaches have accelerated TS generation by predicting structures from reaction endpoint information, but they primarily learn geometric correspondence between endpoints and TSs, leaving the structural transformations underlying elementary reactions implicitly represented. To address this limitation, we introduce TransTS, a reaction-transformation-aware framework for generalizable TS generation from atom-mapped reactant-product pairs. TransTS explicitly learns atom-level structural transformations between reaction endpoints and integrates them with a unified atom-aligned geometric representation of reactants, TSs and products, enabling reaction-aware equivariant generation of TS geometries. TransTS is designed to provide reliable TS initial guesses for subsequent quantum-chemical refinement, where generated structures are evaluated not only by geometric similarity but also by their ability to converge to validated saddle points and recover the intended reaction pathways. Across IID and zero-shot OOD benchmarks, TransTS demonstrates improved TS initialization quality, with particularly strong generalization to unseen reaction distributions. On the challenging GDB-10-rxn and GDB-17-rxn OOD benchmarks, TransTS generates TS candidates that more frequently converge to validated saddle points and recover the intended elementary reactions after refinement than existing approaches under the same training regime. Scaling reaction coverage and model capacity further improves both geometric fidelity and refinement outcomes.

physics.chem-ph↗
arXiv2026

Rethinking Scientific Discovery in the Agentic Era

Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature grounding, model use, simulation, validation, and knowledge reuse. This paper presents \textbf{SCION (Scientific Collaborative Innovation with Agentic Organizational Nexus)}, an agentic scientific operating system that acts as an \textbf{organizational nexus}. Through a Science Agent serving as a \textbf{Meta-Harness}, SCION connects scientific tasks, tools, agents, artifacts, and memory, transforming research into an executable, auditable, and reusable operational process. At its core is the \textbf{Research Execution Plan (REP)}, which compiles high-level scientific intent into staged objectives, dependencies, verification checkpoints, tool requirements, expected artifacts, and fallback conditions. SCION further integrates hierarchical multi-agent execution, profile-driven specialization, selective context construction, governed delegation, and layered epistemic memory to support long-horizon scientific work. We formulate discovery under SCION as \textbf{Target-conditioned Inverse Search} and extend it to hidden-target settings through batch active search under finite experimental budgets. Applications in materials analysis, molecule design, and protein or antibody screening, together with experiments on scientific reading, idea generation, molecule generation, and antibody screening, show that SCION outperforms existing autonomous research-agent baselines, especially in decomposition, verification, refinement, and memory reuse. Overall, SCION shifts AI from isolated tools toward a coordinated operational layer for traceable and reusable scientific innovation.

cs.CL↗
arXiv2026

EvoPolicyGym: Evaluating Autonomous Policy Evolution in Interactive Environments

Autonomous agents are increasingly expected to improve executable policies through feedback, yet existing evaluations often collapse this process into a final score or confound it with open-ended software-engineering progress. We introduce Autonomous Policy Evolution, a controlled evaluation setting in which a harness-model agent repeatedly edits an executable policy system under a fixed interaction budget. We instantiate this setting in EvoPolicyGym, a benchmark built from compact interactive RL environments that evaluates how agents iteratively improve explored policies. On the EvoPolicyGym suite, GPT-5.5 achieves the strongest aggregate rank score and top-two performance on all 16 environments. Beyond leaderboard results, EvoPolicyGym also provides trajectory-level diagnostics that distinguish how agents allocate budget, convert feedback into parametric tuning. These analyses show that strong autonomous policy evolution depends not only on isolated task wins, but on discovering task-appropriate mechanisms and refining policies under bounded feedback.

cs.AI↗
arXiv2026

Microscopic Nonreciprocity-Governed Topological Boundary Flows in Active Matter

We connect microscopic nonreciprocity to chiral boundary transport in a minimal frustrated Vicsek--Kuramoto model. Unlike field-level constructions, a low-angular-harmonic closure of particle dynamics yields the non-Hermitian operator. Direction-independent polar projector limits permit wave-number compactification, and the Sakaguchi phase lag reverses the polar spin weights, producing $C=\pm2$ where the closure is nonsingular and the projector remains globally isolated. Strip edge-mode propagation agrees with particle circulation. Crucially, chirality and defect tolerance are distinct: before pattern onset, boundary streams retain chirality on regular convex boundaries but are vulnerable to strong isolated defects; an interior vortex lattice supports a counterpropagating edge stream with substantially stronger defect tolerance in the tested geometries. Thus spectral topology selects a chiral boundary branch, while pattern formation supports its robust nonlinear realization.

cond-mat.stat-mech↗
arXiv2026

PseudoBench: Measuring How Agentic Auto-Research Fuels Pseudoscience

As Large Language Model based agents enter autonomous scientific research, their ability to resist pseudoscience becomes increasingly important. Otherwise, such systems may rapidly generate plausible yet misleading studies that contaminate academic literature and erode trust in science. We present PseudoBench, an adversarial benchmark for evaluating whether agentic auto-research systems can identify and resist pseudoscientific narratives. PseudoBench contains 200 curated pseudoscientific claim-evidence pairs across five domains and evaluates agents through an end-to-end research pipeline from experiments to writing. Testing seven state-of-the-art agents, we find that current systems readily produce persuasive reports that align with pseudoscientific premises with near-zero refusal rates and the highest resistance of only 27.4%. Stronger agents risk packaging pseudoscience in more sophisticated scientific language, increasing its apparent credibility. These findings reveal an alarming capacity to fuel pseudoscience, calling for scientific alignment before widespread deployment.

cs.AI↗
arXiv2026

CERES: A Cryogenic Experiment to Reconstruct Energy Systematics in TeO$_{2}$ bolometers

Cryogenic calorimetric detectors are a powerful tool in the search for rare events such as neutrinoless double beta decay ($0\nu\beta \beta$), due to their excellent energy resolution and low intrinsic background. The performance of these detectors depends critically on a precise understanding of their energy scale and energy resolution. Recent studies suggest that both energy scale and energy resolution may vary depending on the spatial location and topology of energy deposition within the detector, indicating the presence of previously uncharacterized systematic effects. The Cryogenic Experiment to Reconstruct Energy Systematics (CERES) is a dedicated experiment designed to directly measure the position dependence of calorimetric response in Tellurium Dioxide (TeO$_{2}$) crystals. This paper details the experimental design, current status, and future upgrade plans for CERES.

physics.ins-det↗
arXiv2026

$\pi$-Bench: Evaluating Proactive Personal Assistant Agents in Long-Horizon Workflows

The rise of personal assistant agents, e.g., OpenClaw, highlights the growing potential of large language models to support users across everyday life and work. A core challenge in these settings is proactive assistance, since users often begin with underspecified requests and leave important needs, constraints, or preferences unstated. However, existing benchmarks rarely evaluate whether agents can identify and act on such hidden intents before they are explicitly stated, especially in sustained multi-turn interactions where user needs emerge gradually. To address this gap, we introduce $\pi$-Bench, a benchmark for proactive assistance comprising 100 multi-turn tasks across 5 domain-specific user personas. By incorporating hidden user intents, inter-task dependencies, and cross-session continuity, $\pi$-Bench evaluates agents' ability to anticipate and address user needs over extended interactions, jointly measuring proactivity and task completion in long-horizon trajectories that better reflect real-world use. Experiments show (1) proactive assistance remains challenging, (2) a clear distinction between task completion and proactivity, and (3) the value of prior interaction for proactive intent resolution in later tasks.

cs.AI↗
arXiv2026

Achieving Gold-Medal-Level Olympiad Reasoning via Simple and Unified Scaling

Recent progress in reasoning models has substantially advanced long-horizon mathematical and scientific problem solving, with several systems now reaching gold-medal-level performance on International Mathematical Olympiad (IMO) and International Physics Olympiad (IPhO) problems. In this paper, we introduce a simple and unified recipe for converting a post-trained reasoning backbone into a rigorous olympiad-level solver. The recipe first uses a reverse-perplexity curriculum for SFT to instill rigorous proof-search and self-checking behaviors, then scales these behaviors through a two-stage RL pipeline that progresses from RL with verifiable rewards to more delicate proof-level RL, and finally boosts solving performance with test-time scaling. Applying this recipe, we train a 30B-A3B backbone with SFT on around 340K sub-8K-token trajectories followed by 200 RL steps. The resulting model, SU-01, supports stable reasoning on difficult problems with trajectories exceeding 100K tokens, while achieving gold-medal-level performance on mathematical and physical olympiad competitions, including IMO 2025/USAMO 2026 and IPhO 2024/2025. It also demonstrates strong generalization of scientific reasoning to domains beyond mathematics and physics.

cs.AI↗
arXiv2026

Common-agency Games for Multi-Objective Test-Time Alignment

Aligning large language models (LLMs) with human preferences is inherently multi-objective: different users and evaluation criteria impose heterogeneous and often conflicting requirements on model outputs. We propose CAGE (Common-Agency Games for Alignment), a training-free, game-theoretic framework for multi-objective test-time alignment. CAGE models alignment objectives as strategic principals that allocate token-level incentives to a shared LLM, inducing an equilibrium policy that captures the joint effect of competing objectives. We develop an efficient algorithm based on equilibrium problems with equilibrium constraints (EPEC) to compute this equilibrium, and establish theoretical guarantees including existence and uniqueness of the equilibrium policy, convergence and stability of the algorithm, and no-regret learning dynamics. Empirically, CAGE enables flexible and fine-grained trade-offs across objectives at inference time, consistently outperforming existing test-time alignment methods while requiring no retraining. It further supports weak-to-strong generalization, making multi-objective alignment practical in resource-constrained settings.

cs.GT↗
arXiv2026

Persistent Visual Memory: Sustaining Perception for Deep Generation in LVLMs

While autoregressive Large Vision-Language Models (LVLMs) demonstrate remarkable proficiency in multimodal tasks, they face a "Visual Signal Dilution" phenomenon, where the accumulation of textual history expands the attention partition function, causing visual attention to decay inversely with generated sequence length. To counteract this, we propose Persistent Visual Memory (PVM), a lightweight learnable module designed to strengthen sustained, on-demand access to visual evidence. Integrated as a parallel branch alongside the Feed-Forward Network (FFN) in LVLMs, PVM establishes a distance-agnostic retrieval pathway that directly provides visual embeddings for enhanced visual perception, thereby structurally mitigating the signal suppression inherent to deep generation. Extensive experiments on Qwen3-VL models demonstrate that PVM brings notable improvements with negligible parameter overhead, delivering consistent average accuracy gains across both 4B and 8B scales, particularly in complex reasoning tasks that demand persistent visual perception. Furthermore, in-depth analysis reveals that PVM shows improved robustness in longer generations and accelerates internal prediction convergence.

cs.CV↗
arXiv2026

Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra

Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular conformations is still challenging, primarily due to spectral ambiguities caused by conformational heterogeneity, which are difficult to resolve. To address this limitation, we propose Vib2Conf, a deep learning model directly discriminating 3D molecular conformations from vibrational spectra. We implement an attentional resampler to distill conformation-sensitive features from sparse spectral signals, and integrate Mixture-of-Experts (MoE) to partition the conformational space for precise geometric mapping. These modules enable Vib2Conf to achieve state-of-the-art top-1 recall exceeding 95% on traditional spectrum-structure benchmarks, including QM9S, VB-Mols, and QMe14S. More importantly, Vib2Conf can discriminate near-isomeric conformers with a top-1 recall of 82.06% on VB-Confs test set, where conformational isomers differ by a root-mean-square deviation (RMSD) of only ~1 {\AA}. In general, Vib2Conf is a promising method for fine-grained spectrum-to-conformation analysis.

physics.chem-ph↗
arXiv2026

ExFusion: Efficient Transformer Training via Multi-Experts Fusion

Mixture-of-Experts (MoE) models substantially improve performance by increasing the capacity of dense architectures. However, directly training MoE models requires considerable computational resources and introduces extra overhead in parameter storage and deployment. Therefore, it is critical to develop an approach that leverages the multi-expert capability of MoE to enhance performance while incurring minimal additional cost. To this end, we propose a novel pre-training approach, termed ExFusion, which improves the efficiency of Transformer training through multi-expert fusion. Specifically, during the initialization phase, ExFusion upcycles the feed-forward network (FFN) of the Transformer into a multi-expert configuration, where each expert is assigned a weight for later parameter fusion. During training, these weights allow multiple experts to be fused into a single unified expert equivalent to the original FFN, which is subsequently used for forward computation. As a result, ExFusion introduces multi-expert characteristics into the training process while incurring only marginal computational cost compared to standard dense training. After training, the learned weights are used to integrate multi-experts into a single unified expert, thereby eliminating additional overhead in storage and deployment. Extensive experiments on a variety of computer vision and natural language processing tasks demonstrate the effectiveness of the proposed method.

cs.CV↗
arXiv2026

GEMS: Agent-Native Multimodal Generation with Memory and Skills

Recent multimodal generation models have achieved remarkable progress on general-purpose generation tasks, yet continue to struggle with complex instructions and specialized downstream tasks. Inspired by the success of advanced agent frameworks such as Claude Code, we propose \textbf{GEMS} (Agent-Native Multimodal \textbf{GE}neration with \textbf{M}emory and \textbf{S}kills), a framework that pushes beyond the inherent limitations of foundational models on both general and downstream tasks. GEMS is built upon three core components. Agent Loop introduces a structured multi-agent framework that iteratively improves generation quality through closed-loop optimization. Agent Memory provides a persistent, trajectory-level memory that hierarchically stores both factual states and compressed experiential summaries, enabling a global view of the optimization process while reducing redundancy. Agent Skill offers an extensible collection of domain-specific expertise with on-demand loading, allowing the system to effectively handle diverse downstream applications. Across five mainstream tasks and four downstream tasks, evaluated on multiple generative backends, GEMS consistently achieves significant performance gains. Most notably, it enables the lightweight 6B model Z-Image-Turbo to surpass the state-of-the-art Nano Banana 2 on GenEval2, demonstrating the effectiveness of agent harness in extending model capabilities beyond their original limits.

cs.CV↗