most citedReasoning BO: Enhancing Bayesian Optimization with Long-Context Reasoning Power of LLMs

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physics.chem-ph2026

RxnOptBench: Benchmarking LLMs for Reaction-Condition Optimization in Organic Methodology

Lingli Ge, Yubin Wang, Junyuan Gao +9

Chemical reaction-condition optimization -- choosing the catalyst, ligand, solvent, reagent, temperature, time, and atmosphere that jointly maximize yield and stereoselectivity --…