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Weixiang Sun

Publications and source records attributed to Weixiang Sun.

At least 19 recordsLinked to original sources
arXiv2026

The Collaboration Tax: How Much LLM Multi-Agent Systems Pay to Coordinate

Multi-agent systems built from large language models are deployed widely, yet how much performance is lost when two LLMs must coordinate rather than act alone remains unclear. We formulate the collaboration tax as the team-decentralisation loss of a two-player cooperative game with private information, with two propositions characterising its sign and its equivalence to a max-superadditivity violation. We operationalise this definition on 32 solo-tractable tasks grouped by source of grounding friction and measure it on 11 models from 7 providers. The tax is structured along two no-exception axes: a category ordering across every model and a monotonic decrease with capability. The proximate mechanism is not a reasoning deficit but a four-stage conversational cascade in which agents make ungrounded claims, fail to query the partner, skip integrating both views, and accept the answer without re-derivation. The tax is mechanically predictable from conversation features and partly tractable: a prompt intervention targeting all four stages closes a substantial fraction of the gap, with the dominant bottleneck differing across categories. In heterogeneous pairs the tax is pulled toward the stronger partner rather than the additive midpoint, empirically realising the max-superadditivity violation predicted by our framework. Together these results recast collaboration in LLM systems as a measurable, predictable, and partly tractable cost.

cs.CL↗
arXiv2026

Divergent Evolution of Radial Metallicity Gradients in the Thin and Thick Disks of the Milky Way

Using 200,388 red clump stars from LAMOST and APOGEE, we investigate the radial metallicity gradients of the Galactic disk as a function of vertical height and stellar age. The thin disk displays a pronounced negative radial metallicity gradient near the Galactic mid-plane that progressively flattens with increasing $|Z|$, following $\Delta \mathrm{[Fe/H]}/\Delta R$ = $-$0.0784 $+$ 0.0776 (1 $-$ exp ($-$ $|Z|$/1.42)). The thin disk also exhibits a clear age dependence in radial metallicity gradients, evolving smoothly from a strong gradient regime for young stars to a weak gradient regime for old stars, following $\Delta \mathrm{[Fe/H]}/\Delta R$ = $-$0.0438 $+$ 0.0233 tanh (($\tau$ $-$ 11.29)/4.21). The thick disk shows weakly positive radial metallicity gradients that remain statistically invariant with respect to both vertical height and stellar age, following respectively, $\Delta \mathrm{[Fe/H]}/\Delta R$ = 0.0038 $+$ 0.0009 $|Z|$ and $\Delta \mathrm{[Fe/H]}/\Delta R$ = 0.0146 $-$ 0.0007 $\tau$. These results indicate that the thin disk retains radial metallicity gradients shaped by relatively ordered inside-out growth and long-term secular evolution processes. The thick disk exhibits spatially and temporally homogeneous radial metallicity gradients, which are consistent with a formation environment characterized by mergers of gas-rich systems and/or the turbulent ISM.

astro-ph.GA↗
arXiv2026

HoosierHelp: Benchmarking LLM Agents for Social Service Navigation

Social service navigation requires connecting help-seeking individuals to resources that satisfy their needs and specific constraints. Although LLM agents offer a promising interface for conversational resource navigation, existing benchmarks do not capture the interaction complexity and constraint-grounding demands of this setting. We introduce HoosierHelp, an interactive benchmark grounded in 3,971 Indiana public social service resources. Agents interact with simulated users, issue structured resource-search calls, handle non-ideal interactions, and select the final resources returned by the tool. HoosierHelp enhances the realism of simulated users by varying their need structure, constraint satisfiability, and behavior patterns, including impatience, rambling, unsupported requests, and self-contradiction. Experiments on 240 samples across seven LLMs show that current LLM agents remain substantially unreliable for social service navigation. Performance drops sharply on fallback-required and self-contradictory conversations, highlighting the need for agents that are more robust to complex and non-ideal user interactions.

cs.HC↗
arXiv2026

ProPlay: Procedural World Models for Self-Evolving LLM Agents

Self-evolving agents are expected to improve through interaction without external supervision, but this remains difficult in partially observable environments where agents must explore actively, learn from limited feedback, and decide when to trust prior experience. Existing LLM-agent methods often rely on memory or planning modules, yet they rarely close the loop between them to continually refine an internal understanding of environment dynamics. We introduce ProPlay, a procedural world model that supports procedure-level preplay, where agents can rehearse future procedural paths using the learned world knowledge. Rather than representing experience as isolated rules or low-level action constraints, ProPlay abstracts successful trajectories into procedures and organizes them in a procedure graph that captures causal transitions among task stages. Each transition is associated with a reliability record embedding to estimate its task-specific contribution from past outcomes. Before each episode, ProPlay simulates future procedural trajectories over known graph structures as structured soft guidance; after execution, it refines the graph using environment feedback. Experiments on public benchmarks show that ProPlay consistently improves environment understanding and self-evolution capability over strong baselines. Our code has been released in https://github.com/antman9914/proplay.

cs.LG↗
arXiv2026

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

cs.AI↗
arXiv2026

SupraBench: A Benchmark for Supramolecular Chemistry

Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.

cs.LG↗
arXiv2026

PreScam: A Benchmark for Predicting Scam Progression from Early Conversations

Conversational scams, such as romance and investment scams, are emerging as a major form of online fraud. Unlike one-shot scam lures such as fake lottery or unpaid toll messages, they unfold through multi-turn conversations in which scammers gradually manipulate victims using evolving psychological techniques. However, existing research mainly focuses on static scam detection or synthetic scams, leaving open whether language models can understand how real-world scams progress over time. We introduce PreScam, a benchmark for modeling scam progression from early conversations. Built from user-submitted scam reports, PreScam filters and structures 177,989 raw reports into 11,573 conversational scam instances spanning 20 scam categories. Each instance is hierarchically structured according to the scam lifecycle defined by the proposed scam kill chain, and further annotated at the turn level with scammer psychological actions and victim responses. We benchmark models on two tasks: real-time termination prediction, which estimates whether a conversation is approaching the termination stage, and scammer action prediction, which forecasts the scammer's subsequent actions. Results show a clear gap between surface-level fluency and progression modeling: supervised encoders substantially outperform zero-shot LLMs on real-time termination prediction, while next-action prediction remains only moderately successful even for strong LLMs. Taken together, these results show that current models can capture some scam-related cues, yet still struggle to track how risk escalates and how manipulation unfolds across turns.

cs.CL↗
arXiv2026

CiteAudit: You Cited It, But Did You Read It? A Benchmark for Verifying Scientific References in the LLM Era

Scientific research relies on citation integrity, yet large language models (LLMs) have introduced a critical risk: fabricated references that appear plausible but correspond to no real publications. As manual verification becomes infeasible and existing automated tools remain fragile, we introduce CiteAudit, a comprehensive benchmark and detection framework for hallucinated citations. We design a multi-agent verification pipeline that decomposes citation checking into metadata extraction, memory lookup, web-based retrieval, and final judgment. To evaluate this, we construct a large-scale, human-validated dataset spanning diverse domains and hallucination types. Experiments demonstrate that our framework achieves superior verification performance over state-of-the-art LLMs and commercial baselines. Our work provides the necessary infrastructure to audit citations at scale and safeguard the trustworthiness of scholarly discourse. Code is available at https://github.com/shiiiikw/CiteAudit.

cs.CL↗
arXiv2026

Policy4OOD: A Knowledge-Guided World Model for Policy Intervention Simulation against the Opioid Overdose Crisis

The opioid epidemic remains one of the most severe public health crises in the United States, yet evaluating policy interventions before implementation is difficult: multiple policies interact within a dynamic system where targeting one risk pathway may inadvertently amplify another. We argue that effective opioid policy evaluation requires three capabilities -- forecasting future outcomes under current policies, counterfactual reasoning about alternative past decisions, and optimization over candidate interventions -- and propose to unify them through world modeling. We introduce Policy4OOD, a knowledge-guided spatio-temporal world model that addresses three core challenges: what policies prescribe, where effects manifest, and when effects unfold.Policy4OOD jointly encodes policy knowledge graphs, state-level spatial dependencies, and socioeconomic time series into a policy-conditioned Transformer that forecasts future opioid outcomes.Once trained, the world model serves as a simulator: forecasting requires only a forward pass, counterfactual analysis substitutes alternative policy encodings in the historical sequence, and policy optimization employs Monte Carlo Tree Search over the learned simulator. To support this framework, we construct a state-level monthly dataset (2019--2024) integrating opioid mortality, socioeconomic indicators, and structured policy encodings. Experiments demonstrate that spatial dependencies and structured policy knowledge significantly improve forecasting accuracy, validating each architectural component and the potential of world modeling for data-driven public health decision support. Our code and data have been released in https://github.com/antman9914/Policy4OOD.

cs.LG↗
arXiv2026

Temporal Graph Pattern Machine

Temporal graph learning is pivotal for deciphering dynamic systems, where the core challenge lies in explicitly modeling the underlying evolving patterns that govern network transformation. However, prevailing methods are predominantly task-centric and rely on restrictive assumptions -- such as short-term dependency modeling, static neighborhood semantics, and retrospective time usage. These constraints hinder the discovery of transferable temporal evolution mechanisms. To address this, we propose the Temporal Graph Pattern Machine (TGPM), a foundation framework that shifts the focus toward directly learning generalized evolving patterns. TGPM conceptualizes each interaction as an interaction patch synthesized via temporally-biased random walks, thereby capturing multi-scale structural semantics and long-range dependencies that extend beyond immediate neighborhoods. These patches are processed by a Transformer-based backbone designed to capture global temporal regularities while adapting to context-specific interaction dynamics. To further empower the model, we introduce a suite of self-supervised pre-training tasks -- specifically masked token modeling and next-time prediction -- to explicitly encode the fundamental laws of network evolution. Extensive experiments on temporal link prediction and temporal node classification show that TGPM consistently ranks among the top-performing methods, demonstrating exceptional cross-domain transferability. Our code has been released in https://github.com/antman9914/TGPM.

cs.LG↗
arXiv2026

Why Reasoning Fails to Plan: A Planning-Centric Analysis of Long-Horizon Decision Making in LLM Agents

Large language model (LLM)-based agents exhibit strong step-by-step reasoning capabilities over short horizons, yet often fail to sustain coherent behavior over long planning horizons. We argue that this failure reflects a fundamental mismatch: step-wise reasoning induces a form of step-wise greedy policy that is adequate for short horizons but fails in long-horizon planning, where early actions must account for delayed consequences. From this planning-centric perspective, we study LLM-based agents in deterministic, fully structured environments with explicit state transitions and evaluation signals. Our analysis reveals a core failure mode of reasoning-based policies: locally optimal choices induced by step-wise scoring lead to early myopic commitments that are systematically amplified over time and difficult to recover from. We introduce FLARE (Future-aware Lookahead with Reward Estimation) as a minimal instantiation of future-aware planning to enforce explicit lookahead, value propagation, and limited commitment in a single model, allowing downstream outcomes to influence early decisions. Across multiple benchmarks, agent frameworks, and LLM backbones, FLARE consistently improves task performance and planning-level behavior, frequently allowing LLaMA-8B with FLARE to outperform GPT-4o with standard step-by-step reasoning. These results establish a clear distinction between reasoning and planning.

cs.AI↗
arXiv2026

Molecular Representations in Implicit Functional Space via Hyper-Networks

Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point clouds, mapped to fixed-dimensional embeddings, and then used for task-specific prediction. This paradigm treats molecules as discrete objects, despite their intrinsically continuous and field-like physical nature. We argue that molecular learning can instead be formulated as learning in function space. Specifically, we model each molecule as a continuous function over three-dimensional (3D) space and treat this molecular field as the primary object of representation. From this perspective, conventional molecular representations arise as particular sampling schemes of an underlying continuous object. We instantiate this formulation with MolField, a hyper-network-based framework that learns distributions over molecular fields. To ensure physical consistency, these functions are defined over canonicalized coordinates, yielding invariance to global SE(3) transformations. To enable learning directly over functions, we introduce a structured weight tokenization and train a sequence-based hyper-network to model a shared prior over molecular fields. We evaluate MolField on molecular dynamics and property prediction. Our results show that treating molecules as continuous functions fundamentally changes how molecular representations generalize across tasks and yields downstream behavior that is stable to how molecules are discretized or queried.

cs.LG↗
arXiv2025

Food4All: An Agentic Framework and Benchmark for Food Resource Navigation with Adaptive User Understanding

Food assistance referral requires conversational agents to translate underspecified, often noisy help-seeking dialogues into locally valid resource recommendations. We present Food4All, an agentic food-resource referral framework and benchmark grounded in 686 structured Indiana food resources. Food4All couples a food-specific search tool with 300 multi-turn evaluation tasks spanning single food needs, composite cases with access or document constraints, and five non-ideal user interaction traits: unreasonable demands, rambling responses, impatience, incomplete answers, and inconsistent information. We evaluate six Large Language Models (LLMs) on requirement grounding, resource retrieval, final referral correctness, and interaction efficiency. Although the strongest model achieves 96.33% referral accuracy, our diagnostics reveal persistent failures in grounding schedule, eligibility, intake, and document constraints, as well as failures to preserve valid retrieved resources in the final recommendation. Trait-level analysis further shows that different non-ideal behaviors stress different parts of the referral pipeline. Food4All provides a controlled testbed for studying tool-calling agents in constraint-sensitive food assistance referral under realistic user interaction challenges.

cs.CL↗
arXiv2025

LLMs4All: A Review of Large Language Models Across Academic Disciplines

Cutting-edge Artificial Intelligence (AI) techniques keep reshaping our view of the world. For example, Large Language Models (LLMs) based applications such as ChatGPT have shown the capability of generating human-like conversation on extensive topics. Due to the impressive performance on a variety of language-related tasks (e.g., open-domain question answering, translation, and document summarization), one can envision the far-reaching impacts that can be brought by the LLMs with broader real-world applications (e.g., customer service, education and accessibility, and scientific discovery). Inspired by their success, this paper will offer an overview of state-of-the-art LLMs and their integration into a wide range of academic disciplines, including: (1) arts, letters, and law (e.g., history, philosophy, political science, arts and architecture, law), (2) economics and business (e.g., finance, economics, accounting, marketing), and (3) science and engineering (e.g., mathematics, physics and mechanical engineering, chemistry and chemical engineering, life sciences and bioengineering, earth sciences and civil engineering, computer science and electrical engineering). Integrating humanity and technology, in this paper, we will explore how LLMs are shaping research and practice in these fields, while also discussing key limitations, open challenges, and future directions in the era of generative AI. The review of how LLMs are engaged across disciplines-along with key observations and insights-can help researchers and practitioners interested in exploiting LLMs to advance their works in diverse real-world applications.

cs.CL↗
arXiv2025

SAMed-2: Selective Memory Enhanced Medical Segment Anything Model

Recent "segment anything" efforts show promise by learning from large-scale data, but adapting such models directly to medical images remains challenging due to the complexity of medical data, noisy annotations, and continual learning requirements across diverse modalities and anatomical structures. In this work, we propose SAMed-2, a new foundation model for medical image segmentation built upon the SAM-2 architecture. Specifically, we introduce a temporal adapter into the image encoder to capture image correlations and a confidence-driven memory mechanism to store high-certainty features for later retrieval. This memory-based strategy counters the pervasive noise in large-scale medical datasets and mitigates catastrophic forgetting when encountering new tasks or modalities. To train and evaluate SAMed-2, we curate MedBank-100k, a comprehensive dataset spanning seven imaging modalities and 21 medical segmentation tasks. Our experiments on both internal benchmarks and 10 external datasets demonstrate superior performance over state-of-the-art baselines in multi-task scenarios. The code is available at: https://github.com/ZhilingYan/Medical-SAM-Bench.

cs.CV↗
arXiv2025

IQE-CLIP: Instance-aware Query Embedding for Zero-/Few-shot Anomaly Detection in Medical Domain

Recently, the rapid advancements of vision-language models, such as CLIP, leads to significant progress in zero-/few-shot anomaly detection (ZFSAD) tasks. However, most existing CLIP-based ZFSAD methods commonly assume prior knowledge of categories and rely on carefully crafted prompts tailored to specific scenarios. While such meticulously designed text prompts effectively capture semantic information in the textual space, they fall short of distinguishing normal and anomalous instances within the joint embedding space. Moreover, these ZFSAD methods are predominantly explored in industrial scenarios, with few efforts conducted to medical tasks. To this end, we propose an innovative framework for ZFSAD tasks in medical domain, denoted as IQE-CLIP. We reveal that query embeddings, which incorporate both textual and instance-aware visual information, are better indicators for abnormalities. Specifically, we first introduce class-based prompting tokens and learnable prompting tokens for better adaptation of CLIP to the medical domain. Then, we design an instance-aware query module (IQM) to extract region-level contextual information from both text prompts and visual features, enabling the generation of query embeddings that are more sensitive to anomalies. Extensive experiments conducted on six medical datasets demonstrate that IQE-CLIP achieves state-of-the-art performance on both zero-shot and few-shot tasks. We release our code and data at https://github.com/hongh0/IQE-CLIP/.

cs.CV↗
arXiv2025

EfficientLLM: Efficiency in Large Language Models

Large Language Models (LLMs) have driven significant progress, yet their growing parameter counts and context windows incur prohibitive compute, energy, and monetary costs. We introduce EfficientLLM, a novel benchmark and the first comprehensive empirical study evaluating efficiency techniques for LLMs at scale. Conducted on a production-class cluster (48xGH200, 8xH200 GPUs), our study systematically explores three key axes: (1) architecture pretraining (efficient attention variants: MQA, GQA, MLA, NSA; sparse Mixture-of-Experts (MoE)), (2) fine-tuning (parameter-efficient methods: LoRA, RSLoRA, DoRA), and (3) inference (quantization methods: int4, float16). We define six fine-grained metrics (Memory Utilization, Compute Utilization, Latency, Throughput, Energy Consumption, Compression Rate) to capture hardware saturation, latency-throughput balance, and carbon cost. Evaluating over 100 model-technique pairs (0.5B-72B parameters), we derive three core insights: (i) Efficiency involves quantifiable trade-offs: no single method is universally optimal; e.g., MoE reduces FLOPs and improves accuracy but increases VRAM by 40%, while int4 quantization cuts memory/energy by up to 3.9x at a 3-5% accuracy drop. (ii) Optima are task- and scale-dependent: MQA offers optimal memory-latency trade-offs for constrained devices, MLA achieves lowest perplexity for quality-critical tasks, and RSLoRA surpasses LoRA efficiency only beyond 14B parameters. (iii) Techniques generalize across modalities: we extend evaluations to Large Vision Models (Stable Diffusion 3.5, Wan 2.1) and Vision-Language Models (Qwen2.5-VL), confirming effective transferability. By open-sourcing datasets, evaluation pipelines, and leaderboards, EfficientLLM provides essential guidance for researchers and engineers navigating the efficiency-performance landscape of next-generation foundation models.

cs.CL↗
arXiv2025

The Kinematic Signature of the Warp and Waves in the Milky Way Disk

Using over 170,000 red clump (RC) stars selected from LAMOST and APOGEE, we conduct a detailed analysis of the stellar $V_{Z}$ as a function of $L_{Z}$ (or $R_{g}$) across different $\phi$ bins for various disk populations. The $V_{Z}$ of the whole RC sample stars exhibits a wave-like pattern superimposed on an exponentially increasing trend, indicating the contribution from disk warp, disk flare and disk waves. Our results across various populations suggest that the thin disk is similar to the whole RC sample behavior, while the thick disk displays a wave-like pattern superimposed on a linearly increasing trend, meaning that the features of disk warp and waves are present in both thin and thick disks, and the disk flare feature is only present in the thin disk. These results indicate that the disk warp is potentially driven by secular processes like disk perturbations from intergalactic magnetic fields and a misaligned dark halo. The line-of-node of the disk warp of various populations displays a slight difference, with $\phi_{0}$ = 5.68 $\pm$ 2.91 degree for the whole RC sample stars, $\phi_{0}$ = 5.78 $\pm$ 2.89 degree for the thin disk stars, and $\phi_{0}$ = 4.10 $\pm$ 3.43 degree for the thick disk stars.

astro-ph.GA↗