RxnExBench is a multimodal benchmark designed to evaluate vision‑language models on the task of extracting structured chemical reaction data from dense figures in synthetic chemistry literature. The dataset, compiled from high‑impact journals, contains 3,565 expert‑annotated reactions and 2,361 molecular structures, organized under a unified schema of 15 reaction roles and 26 core fields. It also introduces a difficulty taxonomy, a modular annotation pipeline, and the Oracle‑MolRec protocol to separate molecular recognition from higher‑level reasoning, and shows that current state‑of‑the‑art models struggle as schema complexity and reasoning demands increase.
By 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
arXiv:2610.17183v1 Announce Type: new
Abstract: Current chemistry benchmarks primarily evaluate outcome prediction or reaction pathway generation, but rarely test whether a model can explain why an o...
By Aotian Chen, Frazier N. Baker, Reza Averly, Shan Zhang, Tianao Chen, Daniel Adu-Ampratwum, Xia Ning, Yuan Xue
The paper introduces MFP, a reaction yield prediction method that uses role-aware Morgan fingerprints. It computes count-based circular fingerprints for each reaction component, aggregates them by chemical role, and combines them with transformation-sensitive difference features into a fixed-length descriptor for a feed-forward neural regressor. On the Suzuki‑Miyaura and Buchwald‑Hartwig benchmarks, MFP achieves R² scores of 0.878 and 0.969 respectively, while training an order of magnitude faster than graph or Transformer-based alternatives.
By Chinmay Mirji, Prashant Shekhar, Foram Madiyar, Hao Peng
arXiv:2608. 16111v1 Announce Type: cross Abstract: Retrosynthesis is a cornerstone of drug discovery and organic synthesis.
By Mianzhi Liu, Fan Xiao, Zhiliang Yu, Huayang Huang, Yuke Li, Yi Yang, Wenbo Liu, Yu Wu
arXiv:2507.17448v2 Announce Type: replace-cross
Abstract: Retrosynthetic planning is a cornerstone of organic synthesis and drug discovery. Yet existing AI methods often rely on pattern matching rath...
By Situo Zhang, Hanqi Li, Lu Chen, Zihan Zhao, Xuanze Lin, Zichen Zhu, Danyu Luo, Bo Chen, Xin Chen, Kai Yu
arXiv:2607. 12771v1 Announce Type: new Abstract: Reaction mechanisms consist of the step-by-step sequences of elementary reactions that explain chemical transformations.
By Xingyu Dang, Haocheng Tang, Junmei Wang, Yanjun Li