arxivcs.LGcs.CEcs.CLq-bio.BM2026-07-14
Learning Mechanistic Reasoning for Chemical Reactions with Large Language Models
Xingyu Dang, Haocheng Tang, Junmei Wang, Yanjun Li
Reaction mechanisms consist of the step-by-step sequences of elementary reactions that explain chemical transformations. Learning the mechanism logic is therefore essential for enhancing the fundamental chemical intelligence of large language models (LLMs). The stepwise deduction…