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Book Open access Aug 2026

Benchmarking LLM Agents on Real-World Biological Database Curation for Data-Driven Scientific Discovery

High-quality biological databases are the bedrock of data-driven scientific discovery. However, the construction of these resources remains a labor-intensive bottleneck, particularly for emerging research frontiers where structured data is non-existent. While LLM-based agents have catalyzed progress in downstream scientific modeling, their potential to automate the critical upstream challenge of database curation remains largely untapped. To bridge this gap, we introduce BioDataLab, a rigorous benchmark comprising 100 tasks meticulously derived from 57 high-impact database publications. BioDataLab evaluates the capability of autonomous agents to transform raw, heterogeneous biological resources into structured, analysis-ready databases. Unlike static evaluations, BioDataLab provides a fully interactive environment encompassing data retrieval, extraction, annotation, and integration, featuring process-oriented curation targets and contamination-control checks. We benchmark 11 state-of-the-art LLMs (including Gemini-3.0, GPT-5.2, and Claude-4.5) under different agent frameworks, revealing a substantial capability gap: the top-performing model achieves only a 40% success rate. Further error analysis identifies significant bottlenecks in multi-step tool orchestration and adherence to complex biological data formats. These findings underscore that while LLMs are proficient in downstream reasoning, autonomous upstream curation remains a formidable frontier. All data and codes are available at GitHub.

Jiaxian Yan, Xi Fang, Jintao Zhu et al. · 0 citations
Preprint Jul 2026

Uni-XAS: Alignment-Driven Bidirectional Multimodal Learning for X-ray Absorption Spectroscopy

Uni-XAS is presented, a unified benchmark and learning framework that reframes bidirectional XAS modeling as a cross-modal alignment and conditional generation problem, and introduces Permutation-Rectified Flow Matching, which integrates type-wise optimal transport into a continuous generative flow to provide a principled solution to ligand permutation ambiguity without relying on heavy high-order equivariant architectures.

Suyang Zhong, Yuhao Zhao, Boying Huang et al. · 0 citations