ChemVTS-Bench is a domain-authentic benchmark that evaluates Visual‑Textual‑Symbolic reasoning in multimodal large language models for chemistry. It presents diverse chemical problems—organic molecules, inorganic materials, and 3D crystal structures—in three input modes: visual-only, visual‑text hybrid, and SMILES-based symbolic. The benchmark includes an automated agent workflow for inference, answer verification, and failure diagnosis, and shows that visual-only inputs and structural chemistry remain challenging for current models.
By Zhiyuan Huang, Baichuan Yang, Zikun He, Yanhong Wu, Fang Hongyu, Zhenhe Liu, Lin Dongsheng, Bing Su
RxnMiner is a multimodal agent that extracts structured reaction data from chemistry figures by combining expert-informed procedures with a chemistry toolbox. It reads molecular structures, resolves shared and entry-specific evidence, and reconstructs reaction records from templates. On the ChemRxn-Bench benchmark, RxnMiner improves stereochemistry-aware reaction macro‑F1 from 21.0% to 71.0%, outperforming existing systems and generating a large silver corpus of 88,202 reaction records from 10,107 figures.
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
arXiv:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.
By Hongyu Guo, Hao Li, He Cao, Gongbo Zhang, Li Yuan
The paper introduces Align-React, a chemical reaction representation learning framework that incorporates atomic correspondence between reactants and products, an adapter for embedding reaction conditions, and a Reaction-Center-Aware attention mechanism. These components enable the model to capture precise molecular transformations and focus on critical functional groups, leading to improved performance across a variety of organic reaction tasks. The framework outperforms existing architectures on most benchmark datasets.
By Kaipeng Zeng, Xianbin Liu, Yu Zhang, Xiaokang Yang, Yaohui Jin, Yanyan Xu
oMeBench is a large-scale, expert-curated benchmark designed to evaluate large language models (LLMs) on organic mechanism reasoning. It contains over 10,000 annotated mechanistic steps, including reaction type labels, intermediate structures, and difficulty ratings, and introduces the oMeS scoring framework to assess logical consistency and chemical structural similarity. Evaluation shows that while current LLMs display promising chemical intuition, they often fail to produce correct and consistent multi-step reasoning, though prompting and fine-tuning can bring smaller models up to the level of closed‑source frontier models.
By Ruiling Xu, Yifan Zhang