RxnBench: A Multimodal Benchmark for Evaluating Large Language Models on Chemical Reaction Understanding from Scientific Literature

作者：Hanzheng Li, Xi Fang, Yixuan Li, Chaozheng Huang, Junjie Wang, Xi Wang, Hongzhe Bai, Bojun Hao, Shenyu Lin, Huiqi Liang, Linfeng Zhang, Guolin Ke · 发表于：arXiv (Cornell University) · 年份：2025 · 研究领域：Machine Learning in Materials Science、Computational Drug Discovery Methods、Biomedical Text Mining and Ontologies

The integration of Multimodal Large Language Models (MLLMs) into chemistry promises to revolutionize scientific discovery, yet their ability to comprehend the dense, graphical language of reactions within authentic literature remains underexplored. Here, we introduce RxnBench, a multi-tiered benchmark designed to rigorously evaluate MLLMs on chemical reaction understanding from scientific PDFs. RxnBench comprises two tasks: Single-Figure QA (SF-QA), which tests fine-grained visual perception and mechanistic reasoning using 1,525 questions derived from 305 curated reaction schemes, and Full-Document QA (FD-QA), which challenges models to synthesize information from 108 articles, requiring cross-modal integration of text, schemes, and tables. Our evaluation of MLLMs reveals a critical capability gap: while models excel at extracting explicit text, they struggle with deep chemical logic and precise structural recognition. Notably, models with inference-time reasoning significantly outperform standard architectures, yet none achieve 50\% accuracy on FD-QA. These findings underscore the urgent need for domain-specific visual encoders and stronger reasoning engines to advance autonomous AI chemists.