RxnExBench: Benchmarking Vision-Language Models for Structured Chemical Reaction Extraction from Scientific Literature

Authors: Jiaxing Sun , Junyuan Gao , Ruikang Zhang , Hao Zheng , Lingli Ge , Xiao An , Jiang Wu , Huazheng Zeng , Jiahe Song , Chen Zhu , Haote Yang , Jingchao Wang , Lu Chen , Yuanyuan Cao , Ruijie Zhang , Shengxin Lu , Weijia Li , Lijun Wu , Conghui He

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Abstract: Screen Tables and Substrate Scopes are information-dense figures widely used in synthetic chemistry literature, yet automated extraction of structured reaction data from them remains challenging. We introduce RxnExBench, a multimodal benchmark for fine-grained reaction-level evaluation. Built from high-impact chemistry journals, it contains 3,565 expert-annotated reactions and 2,361 molecular structures. The dataset adopts a unified schema with 15 reaction roles and 26 core fields, supporting downstream AI-for-Chemistry tasks such as retrosynthetic planning, yield prediction, and reaction condition recommendation. RxnExBench further provides a reasoning-driven difficulty taxonomy, a modular annotation pipeline, and the Oracle-MolRec protocol, which disentangles molecular recognition from higher-level reasoning. Evaluation of 9 state-of-the-art VLMs shows that performance degrades substantially as schema complexity and reasoning demands increase. Under the Oracle-MolRec setting, results further reveal that accurate molecular recognition alone is insufficient, with multimodal integration and chemistry-aware reasoning remaining the primary bottlenecks. We release all data and code to facilitate future research in chemistry-aware multimodal understanding and AI-for-Chemistry dataset construction. The dataset and code will be released at this https URL .

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Artificial Intelligence (cs.AI)

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arXiv:2610.32221 [cs.AI]

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arXiv:2610.32221v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2610.32221

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arXiv-issued DOI via DataCite (pending registration)

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From: Jiaxing Sun [ view email ]

[v1]

Fri, 23 Oct 2026 06:19:56 UTC (6,858 KB)

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