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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 --…
physics.chem-ph2026★ 1 cited
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
Liujia Yang, Zhuo Yang, Jiaqing Xie +9
Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-depe…