Xukai Zhao

Yuxing Lu, Yushuhong Lin, Wenqi Shi et al.

Clinical practice is not the selection of an answer from enumerated options: a physician gathers heterogeneous information incrementally and commits to sequential, irreversible decisions under uncertainty. Static benchmarks cannot probe and existing interactive medical benchmarks each compromise on at least one of them. We present ClinEnv, an interactive benchmark that evaluates LLMs as attending physicians over real inpatient admissions under a paradigm we term Longitudinal Inpatient Simulation. Each case is automatically constructed into an ordered sequence of decision stages; at every stage the model must actively query four specialized agents before committing to medications, procedures, and diagnoses. ClinEnv scores both what the model decides, through deterministic ontology-grounded matching, and how it gathers information. Across seven models, the strongest reaches only 0.31 decision F1, and outcome quality is sharply decoupled from process quality. Difficulty concentrates in management decisions and later stages, where models recover discharge diagnoses far more reliably than management actions (0.51 vs. 0.17 F1) and continue to issue redundant queries as cases progress. ClinEnv makes this information-acquisition gap, invisible to outcome-only evaluation, directly measurable.

Yuxing Lu, Yucheng Hu, Xukai Zhao et al.

Multi-agent systems built from prompted large language models can improve multi-round reasoning, yet most existing pipelines rely on fixed, trajectory-wide communication patterns that are poorly matched to the stage-dependent needs of iterative problem solving. We introduce DyTopo, a manager-guided multi-agent framework that reconstructs a sparse directed communication graph at each round. Conditioned on the manager's round goal, each agent outputs lightweight natural-language query (need) and \key (offer) descriptors; DyTopo embeds these descriptors and performs semantic matching, routing private messages only along the induced edges. Across code generation and mathematical reasoning benchmarks and four LLM backbones, DyTopo consistently outperforms over the strongest baseline (avg. +6.2). Beyond accuracy, DyTopo yields an interpretable coordination trace via the evolving graphs, enabling qualitative inspection of how communication pathways reconfigure across rounds.

Yuxing Lu, Xukai Zhao, Wei Wu et al.

The knowledge base in a retrieval-augmented generation (RAG) system is typically assembled once and never revised, even though the facts a query requires are often fragmented across documents and buried in irrelevant content. We argue that the knowledge base should be treated as a trainable component and propose WriteBack-RAG, a framework that uses labeled examples to identify where retrieval succeeds, isolate the relevant documents, and distill them into compact knowledge units that are indexed alongside the original corpus. Because the method modifies only the corpus, it can be applied once as an offline preprocessing step and combined with any RAG pipeline. Across four RAG methods, six benchmarks, and two LLM backbones, WriteBack-RAG improves every evaluated setting, with gains averaging +2.14%. Cross-method transfer experiments further show that the distilled knowledge benefits RAG pipelines other than the one used to produce it, confirming that the improvement resides in the corpus itself.

Yuxing Lu, Sin Yee Goi, Xukai Zhao et al. · pku

Biomedical knowledge graphs (BKGs) have emerged as powerful tools for organizing and leveraging the vast and complex data found across the biomedical field. Yet, current reviews of BKGs often limit their scope to specific domains or methods, overlooking the broader landscape and the rapid technological progress reshaping it. In this survey, we address this gap by offering a systematic review of BKGs from three core perspectives: domains, tasks, and applications. We begin by examining how BKGs are constructed from diverse data sources, including molecular interactions, pharmacological datasets, and clinical records. Next, we discuss the essential tasks enabled by BKGs, focusing on knowledge management, retrieval, reasoning, and interpretation. Finally, we highlight real-world applications in precision medicine, drug discovery, and scientific research, illustrating the translational impact of BKGs across multiple sectors. By synthesizing these perspectives into a unified framework, this survey not only clarifies the current state of BKG research but also establishes a foundation for future exploration, enabling both innovative methodological advances and practical implementations.

Yuxing Lu, Yucheng Hu, Nan Sun et al.

Configuration optimization remains a critical bottleneck in machine learning, requiring coordinated tuning across model architecture, training strategy, feature engineering, and hyperparameters. Traditional approaches treat these dimensions independently and lack interpretability, while recent automated methods struggle with dynamic adaptability and semantic reasoning about optimization decisions. We introduce Language-Guided Tuning (LGT), a novel framework that employs multi-agent Large Language Models to intelligently optimize configurations through natural language reasoning. We apply textual gradients - qualitative feedback signals that complement numerical optimization by providing semantic understanding of training dynamics and configuration interdependencies. LGT coordinates three specialized agents: an Advisor that proposes configuration changes, an Evaluator that assesses progress, and an Optimizer that refines the decision-making process, creating a self-improving feedback loop. Through comprehensive evaluation on six diverse datasets, LGT demonstrates substantial improvements over traditional optimization methods, achieving performance gains while maintaining high interpretability.

Yuxing Lu, Xukai Zhao, J. Ben Tamo et al. · pku

Large Language Models (LLMs) have demonstrated remarkable capabilities on general text; however, their proficiency in specialized scientific domains that require deep, interconnected knowledge remains largely uncharacterized. Metabolomics presents unique challenges with its complex biochemical pathways, heterogeneous identifier systems, and fragmented databases. To systematically evaluate LLM capabilities in this domain, we introduce MetaBench, the first benchmark for metabolomics assessment. Curated from authoritative public resources, MetaBench evaluates five capabilities essential for metabolomics research: knowledge, understanding, grounding, reasoning, and research. Our evaluation of 25 open- and closed-source LLMs reveals distinct performance patterns across metabolomics tasks: while models perform well on text generation tasks, cross-database identifier grounding remains challenging even with retrieval augmentation. Model performance also decreases on long-tail metabolites with sparse annotations. With MetaBench, we provide essential infrastructure for developing and evaluating metabolomics AI systems, enabling systematic progress toward reliable computational tools for metabolomics research.

Yuxing Lu, Gecheng Fu, Wei Wu et al. · pku

Existing medical RAG systems mainly leverage knowledge from medical knowledge bases, neglecting the crucial role of experiential knowledge derived from similar patient cases -- a key component of human clinical reasoning. To bridge this gap, we propose DoctorRAG, a RAG framework that emulates doctor-like reasoning by integrating both explicit clinical knowledge and implicit case-based experience. DoctorRAG enhances retrieval precision by first allocating conceptual tags for queries and knowledge sources, together with a hybrid retrieval mechanism from both relevant knowledge and patient. In addition, a Med-TextGrad module using multi-agent textual gradients is integrated to ensure that the final output adheres to the retrieved knowledge and patient query. Comprehensive experiments on multilingual, multitask datasets demonstrate that DoctorRAG significantly outperforms strong baseline RAG models and gains improvements from iterative refinements. Our approach generates more accurate, relevant, and comprehensive responses, taking a step towards more doctor-like medical reasoning systems.