arXiv subjects

Chuxu Zhang

Publications and source records attributed to Chuxu Zhang.

At least 19 recordsLinked to original sources

arXiv2026

MORL-A2C: Multi-Objective Reinforcement Learning Reranker for Optimizing Healthiness in MOPI-HFRS

Unhealthy dietary behavior continues to be a persistent public health issue in the United States, exacerbated by recommendation systems that prioritize user preference without considering nutritional health. The Multi-Objective Personalized Interpretable Health-aware Food Recommendation System (MOPI-HFRS), from which this work extends, addresses this by jointly optimizing preference, health, and diversity through Pareto-based optimization. However, this approach relies on static, per-step tradeoff solutions that fail to capture the sequential nature of dietary decision-making. We introduce MORL-A2C, a sequential decision-making extension to MOPI-HFRS targeting the health-preference axis. Leveraging frozen GNN embeddings, MORL-A2C formulates recommendation as a K-step reranking problem using an Advantage Actor-Critic algorithm with a scalarized relevance/health reward. The policy is warm-started via behavior cloning against a dot-product ranker derived from frozen embeddings. We also identify and correct a non-trivial bug in the MOPI-HFRS evaluation pipeline that understated baseline performance; all results are reported against the corrected baseline. On the macro-nutrient benchmark, MORL-A2C achieves a modest reduction in ranking quality (Recall@20: 25.64% to 23.61%, NDCG@20: 23.52% to 20.64%) in exchange for a substantial improvement in health alignment (H-Score@20: 46.05% to 69.57%), with consistent trends on the full-nutrient benchmark. These findings validate that policy-driven sequential optimization can effectively navigate the health-preference trade-off in multi-objective food recommendation.

cs.LG↗

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

Counterfactual Graph for Multi-Agent LLM Calibration

Multi-agent LLM systems often treat agreement as evidence: when many agents in a panel give the same answer, that answer is assumed to be more reliable. We show that this assumption can fail after agents communicate. Communication can induce correlated failures and false consensus, so the same vote share may reflect reliable agreement in one topology but over-confidence in another. We propose CAGE-CAL, a counterfactual agent-graph calibration framework for multi-agent LLMs. For each query, CAGE-CAL compares an observed post-communication agent graph with a matched counterfactual no-communication graph, capturing both pairwise failure correlations and group-level dependencies. Rather than simply counting how many agents agree, CAGE-CAL estimates the counterfactual shift between observed and no-communication dependence, and calibrates confidence accordingly. Across five benchmarks, CAGE-CAL improves reliability discrimination with competitive ECE, and its calibrated confidence further improves topology selection over the best fixed-topology strategy.

cs.CL↗

arXiv2026

Where LLM Annotators Fail: Label-Free Learning on Graphs with LLMs

Node classification on graphs often requires labeled nodes, yet obtaining labels at graph scale is expensive. When node attributes contain semantic content, such as paper abstracts, web pages, or product descriptions, large language models (LLMs) can provide low-cost supervision by annotating a small subset of nodes. However, these LLM-generated labels are noisy, and existing label-free graph learning methods usually treat this noise as either global or class-conditional. We find that LLM annotation errors are not only class-dependent but also region-dependent: within the same class, reliability can vary sharply across feature-space clusters. In light of this, we propose Cluster-Aware Noise Estimation (CANE), a label-free learning framework that estimates cluster-conditional LLM reliability without ground truth labels, and uses this estimate to decide which pseudo-labels to trust, and which labels to correct. Across various graph benchmarks and GNN backbones, CANE improves over the strongest label-free baselines, with the largest gains on datasets exhibiting stronger cluster-conditional noise.

cs.LG↗

arXiv2026

In-Context Optimization for Retrieval-Augmented Generation: A Gradient-Descent Perspective

In-context learning has recently been linked to implicit gradient descent in linear self-attention models, suggesting that context can induce a forward-pass update. Retrieval-augmented generation (RAG) also relies on context, but retrieved documents are usually treated as static evidence rather than signals for adaptation. We study RAG as an in-context optimization process. First, we show that one linear self-attention layer can implement one gradient-descent step on a unified linearized RAG objective covering both projection-based and dot-product retrieval interfaces. This gives an exact regime where retrieval-augmented prediction and in-context optimization coincide. We use this result not as a literal model of LLM computation, but as a guide for adapting the interaction between queries and retrieved evidence. We then test the boundary of this correspondence: it remains stable under controlled linear extensions, but becomes feature-distribution dependent under nonlinear architectures. Finally, we turn this view into a lightweight method for frozen RAG LLMs. The method keeps the retriever and backbone fixed, and predicts a context-conditioned update to a generator-side evidence-use interface. Across seven QA benchmarks, two retrievers, and two frozen LLM backbones, this forward-only update improves a shared-interface baseline, transfers to held-out tasks, and approaches test-time gradient adaptation at much lower per-query cost.

cs.CL↗

arXiv2026

Bridging Modalities, Spanning Time: Structured Memory for Ultra-Long Agentic Video Reasoning

Understanding ultra-long videos such as egocentric recordings, live streams, or surveillance footage spanning days to weeks, remains a challenge. For current multimodal LLMs: even with million-token context windows, frame budgets cover only tens of minutes of densely sampled video, and most evidence is discarded before inference begins. Memory-augmented and agentic approaches help with scale, but their retrieval remains fragmented across modalities and lacks long-range narrative summaries that span days or weeks. We propose \textbf{MAGIC-Video}, a training-free framework built around a multimodal memory graph with interleaved narrative chain: the graph unifies episodic, semantic, and visual content through six typed edges and supports cross-modal retrieval, while the chain distils long-horizon entity biographies and recurring activity events. At inference time, an agentic loop interleaves graph retrieval with narrative fact injection, covering both the modality and time dimensions of ultra-long video in a single retrieval pipeline. On EgoLifeQA, Ego-R1 and MM-Lifelong, MAGIC-Video consistently outperforms strong general-purpose, long-video, and agentic baselines, with gains of 10.1, 7.4, and 5.9 points over the prior best agentic system on each benchmark. Code is available at https://github.com/lijiazheng0917/MAGIC-video.

cs.CV↗

arXiv2026

On the Safety of Graph Representation Learning

Graph representation learning (GRL) has evolved from topology-only graph embeddings to task-specific supervised GNNs, and more recently to reusable representations and graph foundation models (GFMs). However, existing evaluations mainly measure clean transfer, adaptation, and task coverage. It remains unclear whether GRL methods stay reliable when deployment stresses affect graph signals, graph contexts, label support, structural groups, or predictive evidence. We introduce GRL-Safety, a multi-axis safety evaluation benchmark for GRL. GRL-Safety evaluates twelve representative methods, spanning topology-only embedding methods, supervised GNNs, self-supervised graph models, and GFMs, on twenty-five graph datasets under standardized evaluation conditions while preserving method-native adaptation. The evaluation covers five safety axes: corruption robustness, OOD generalization, class imbalance, fairness, and interpretation, with per-axis and sub-condition reporting rather than a single aggregate score. Our analysis yields three cross-axis insights that can inspire future research. First, safety behavior is shaped by the interaction between representation design and the stressed graph factor, rather than by method family alone. Second, foundation-era methods show axis-specific strengths rather than broad safety dominance. Third, several deployment regimes remain difficult even for the best evaluated method, revealing capability gaps that require new robustness, adaptation, or training objectives beyond model selection. The benchmark, evaluation protocols, and code are available at: https://github.com/GXG-CS/GRL-Safety.

cs.LG↗

arXiv2026

Same Signal, Opposite Meaning: Direction-Informed Adaptive Learning for LLM Agents

Adaptive test-time compute for LLM agents aims to invoke extra computation only when it improves performance. Existing methods typically use confidence-, uncertainty-, or difficulty-based gates, assuming a fixed direction from the gating signal through compute need to the value of computation. This makes gating a utility-calibration problem: gating signals should align with whether extra computation improves the final outcome over the base policy. We show that this alignment is unstable: the same signal predicts rollout benefit in one setting and rollout harm in another, with reversals across environments and backbones even when the task is fixed. Wrong-direction gates can therefore worsen performance by precisely selecting harmful states. This reversal reflects a deeper distinction between compute need and compute suitability: a high uncertainty signal may indicate decision-difficult states where rollouts help compare alternatives, or intervention-unsuitable states where the current context does not support useful rollout-based improvement. Under this two-source model, fixed-direction gates are unreliable across heterogeneous settings. To address this, we propose DIAL (Direction-Informed Adaptive Learning), a sparse gate trained from signal-agnostic counterfactual exploration to learn the utility direction of state features per (environment, backbone). Across six environments and three backbones, DIAL yields a stronger overall success-cost trade-off than fixed-direction baselines.

cs.LG↗

arXiv2026

EvolveRouter: Co-Evolving Routing and Prompt for Multi-Agent Question Answering

Large language model agents often exhibit complementary strengths, making routing a promising approach for multi-agent question answering. However, existing routing methods remain limited in two important ways: they typically optimize over a fixed pool of agents without improving the agents themselves, and they often rely on rigid collaboration schemes that cannot adapt the number of participating agents to the query. We propose EvolveRouter, a trainable framework that addresses both limitations by jointly improving agent quality and collaboration structure. First, EvolveRouter couples graph-based query routing with targeted instruction refinement in a closed-loop co-evolution process, allowing router diagnostics to guide agent improvement while refined agents provide cleaner supervision for routing. Second, it introduces an adaptive inference strategy that dynamically determines the effective collaboration size for each query through router-weighted answer agreement. Together, these designs enable more capable and more efficient multi-agent reasoning. Experiments on five question answering benchmarks show that EvolveRouter consistently outperforms SOTA routing baselines in both F1 and exact match, while further analysis confirms the benefits of closed-loop refinement and adaptive collaboration.

cs.CL↗

arXiv2026

OPBench: A Graph Benchmark to Combat the Opioid Crisis

The opioid epidemic continues to ravage communities worldwide, straining healthcare systems, disrupting families, and demanding urgent computational solutions. To combat this lethal opioid crisis, graph learning methods have emerged as a promising paradigm for modeling complex drug-related phenomena. However, a significant gap remains: there is no comprehensive benchmark for systematically evaluating these methods across real-world opioid crisis scenarios. To bridge this gap, we introduce OPBench, the first comprehensive opioid benchmark comprising five datasets across three critical application domains: opioid overdose detection from healthcare claims, illicit drug trafficking detection from digital platforms, and drug misuse prediction from dietary patterns. Specifically, OPBench incorporates diverse graph structures, including heterogeneous graphs and hypergraphs, to preserve the rich and complex relational information among drug-related data. To address data scarcity, we collaborate with domain experts and authoritative institutions to curate and annotate datasets while adhering to privacy and ethical guidelines. Furthermore, we establish a unified evaluation framework with standardized protocols, predefined data splits, and reproducible baselines to facilitate fair and systematic comparison among graph learning methods. Through extensive experiments, we analyze the strengths and limitations of existing graph learning methods, thereby providing actionable insights for future research in combating the opioid crisis. Our source code and datasets are available at https://github.com/Tianyi-Billy-Ma/OPBench.

cs.LG↗

arXiv2026

BHyGNN+: Unsupervised Representation Learning for Heterophilic Hypergraphs

Hypergraph Neural Networks (HyGNNs) have demonstrated remarkable success in modeling higher-order relationships among entities. However, their performance often degrades on heterophilic hypergraphs, where nodes connected by the same hyperedge tend to have dissimilar semantic representations or belong to different classes. While several HyGNNs, including our prior work BHyGNN, have been proposed to address heterophily, their reliance on labeled data significantly limits their applicability in real-world scenarios where annotations are scarce or costly. To overcome this limitation, we introduce BHyGNN+, a self-supervised learning framework that extends BHyGNN for representation learning on heterophilic hypergraphs without requiring ground-truth labels. The core idea of BHyGNN+ is hypergraph duality, a structural transformation where the roles of nodes and hyperedges are interchanged. By contrasting augmented views of a hypergraph against its dual using cosine similarity, our framework captures essential structural patterns in a fully unsupervised manner. Notably, this duality-based formulation eliminates the need for negative samples, a common requirement in existing hypergraph contrastive learning methods that is often difficult to satisfy in practice. Extensive experiments on eleven benchmark datasets demonstrate that BHyGNN+ consistently outperforms state-of-the-art supervised and self-supervised baselines on both heterophilic and homophilic hypergraphs. Our results validate the effectiveness of leveraging hypergraph duality for self-supervised learning and establish a new paradigm for representation learning on challenging, unlabeled hypergraphs.

cs.LG↗

arXiv2026

Generalizing GNNs with Tokenized Mixture of Experts

Deployed graph neural networks (GNNs) are frozen at deployment yet must fit clean data, generalize under distribution shifts, and remain stable to perturbations. We show that static inference induces a fundamental tradeoff: improving stability requires reducing reliance on shift-sensitive features, leaving an irreducible worst-case generalization floor. Instance-conditional routing can break this ceiling, but is fragile because shifts can mislead routing and perturbations can make routing fluctuate. We capture these effects via two decompositions separating coverage vs selection, and base sensitivity vs fluctuation amplification. Based on these insights, we propose STEM-GNN, a pretrain-then-finetune framework with a mixture-of-experts encoder for diverse computation paths, a vector-quantized token interface to stabilize encoder-to-head signals, and a Lipschitz-regularized head to bound output amplification. Across nine node, link, and graph benchmarks, STEM-GNN achieves a stronger three-way balance, improving robustness to degree/homophily shifts and to feature/edge corruptions while remaining competitive on clean graphs.

cs.LG↗

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↗

arXiv2026

Graph is a Substrate Across Data Modalities

Graphs provide a natural representation of relational structure that arises across diverse domains. Despite this ubiquity, graph structure is typically learned in a modality- and task-isolated manner, where graph representations are constructed within individual task contexts and discarded thereafter. As a result, structural regularities across modalities and tasks are repeatedly reconstructed rather than accumulated at the level of intermediate graph representations. This motivates a representation-learning question: how should graph structure be organized so that it can persist and accumulate across heterogeneous modalities and tasks? We adopt a representation-centric perspective in which graph structure is treated as a structural substrate that persists across learning contexts. To instantiate this perspective, we propose G-Substrate, a graph substrate framework that organizes learning around shared graph structures. G-Substrate comprises two complementary mechanisms: a unified structural schema that ensures compatibility among graph representations across heterogeneous modalities and tasks, and an interleaved role-based training strategy that exposes the same graph structure to multiple functional roles during learning. Experiments across multiple domains, modalities, and tasks show that G-Substrate outperforms task-isolated and naive multi-task learning methods. The codebase, model, and datasets are available at https://github.com/zmli6/G-Substrate.

cs.LG↗

arXiv2026

GLEN-Bench: A Graph-Language based Benchmark for Nutritional Health

Nutritional interventions are important for managing chronic health conditions, but current computational methods provide limited support for personalized dietary guidance. We identify three key gaps: (1) dietary pattern studies often ignore real-world constraints such as socioeconomic status, comorbidities, and limited food access; (2) recommendation systems rarely explain why a particular food helps a given patient; and (3) no unified benchmark evaluates methods across the connected tasks needed for nutritional interventions. We introduce GLEN-Bench, the first comprehensive graph-language based benchmark for nutritional health assessment. We combine NHANES health records, FNDDS food composition data, and USDA food-access metrics to build a knowledge graph that links demographics, health conditions, dietary behaviors, poverty-related constraints, and nutrient needs. We test the benchmark using opioid use disorder, where models must detect subtle nutritional differences across disease stages. GLEN-Bench includes three linked tasks: risk detection identifies at-risk individuals from dietary and socioeconomic patterns; recommendation suggests personalized foods that meet clinical needs within resource constraints; and question answering provides graph-grounded, natural-language explanations to facilitate comprehension. We evaluate these graph-language approaches, including graph neural networks, large language models, and hybrid architectures, to establish solid baselines and identify practical design choices. Our analysis identifies clear dietary patterns linked to health risks, providing insights that can guide practical interventions.

cs.CL↗

arXiv2026

LongDA: Benchmarking LLM Agents for Long-Document Data Analysis

We introduce LongDA, a data analysis benchmark for evaluating LLM-based agents under documentation-intensive analytical workflows. In contrast to existing benchmarks that assume well-specified schemas and inputs, LongDA targets real-world settings in which navigating long documentation and complex data is the primary bottleneck. To this end, we manually curate raw data files, long and heterogeneous documentation, and expert-written publications from 17 publicly available U.S. national surveys, from which we extract 505 analytical queries grounded in real analytical practice. Solving these queries requires agents to first retrieve and integrate key information from multiple unstructured documents, before performing multi-step computations and writing executable code, which remains challenging for existing data analysis agents. To support the systematic evaluation under this setting, we develop LongTA, a tool-augmented agent framework that enables document access, retrieval, and code execution, and evaluate a range of proprietary and open-source models. Our experiments reveal substantial performance gaps even among state-of-the-art models, highlighting the challenges researchers should consider before applying LLM agents for decision support in real-world, high-stakes analytical settings.

cs.DL↗