The paper introduces ARCHE, an autonomous system that combines a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to automate chemical mechanism discovery. ARCHE interprets scientific questions, generates and prioritizes mechanistic hypotheses, orchestrates computational workflows, and refines conclusions in a closed loop. The authors validate the system on three challenging scenarios, including reconstructing stereocontrolling transition states, proposing a radical pathway for an unpublished reaction, and identifying a descriptor governing selectivity in nickel-catalyzed cross‑coupling reactions.
By Dong Li, Sixuan Mi, Zihao Ye, Huan Xiong, Tao XU, Tong Zhu, Aijia Zhang, Junqi Gao, Kaiyan Zhang, Shijie Wang, Bowen Zhou, Yuqiang Li, Biqing Qi
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
The paper introduces a method that learns dynamic reaction representations directly from textual descriptions using a fine‑tuned language model coupled with Gaussian process surrogates. This approach enables multi‑objective Bayesian optimisation for chemical reactions, achieving faster convergence than traditional descriptor libraries or one‑hot encodings across nickel‑, palladium‑, and iridium‑catalysed systems. Prospective experiments on a palladium‑catalysed cyanation and an asymmetric hydrogenation produced high‑yield, high‑enantiomeric‑excess conditions after only two rounds of high‑throughput testing, translating directly to gram‑scale synthesis.
By Joshua W. Sin, David Ming Segura, Bojana Rankovi\'c, Siu Lun Chau, Marius D. R. Lutz, Andrea Anelli, Ryan P. Burwood, Kurt P\"untener, Maximilian J. Notheis, Raphael Bigler, Philippe Schwaller
arXiv:2607. 17033v1 Announce Type: new Abstract: Forecasting the outcomes of transition-metal-catalyzed reactions is notoriously complex due to the interplay of diverse physical and chemical variables.
By Qiwei Han, Chi Zhou
arXiv:2606. 30778v1 Announce Type: new Abstract: Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalysis to combustion to the origin of life.
By Stefan Gugler, Max Eissler, Khaled Kahouli, Klaus-Robert M\"uller
The article discusses how the rapid development of artificial intelligence (AI) and machine learning (ML) is transforming chemical engineering by influencing problem formulation, analysis, and solution across a wide range of applications, from atomic-scale simulations to industrial operations. It highlights recent methodological advances and representative uses, noting a shift from purely black-box models to hybrid and physics-informed frameworks that incorporate conservation laws, thermodynamic consistency, and structural constraints. These integrated approaches enhance robustness, reliability, and human-AI collaboration, ultimately amplifying rather than replacing core chemical engineering principles.
By Michael Baldea, Linda J. Broadbelt, Marianthi G. Ierapetritou, Akhilesh Jain, Ankur Kumar, Thomas A. Kwan, F\`elix Llovell, Andrew J. Medford, Ilias Mitrai, Joel Paulson, Junyi Qiao, Matthew P. Rivera, Kirti C. Sahu, Lev Sarkisov, Zachary P. Smith, Calvin Tsay, Ching-Mei Wen, Victor M. Zavala, Huacheng Zhang, Dan Zhao