4 papers · 1 filter
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 --…
DianShi-RxnDB: A Large-Scale, Fine-Grained Organic Reaction Data Platform Built via a Fully Automated Pipeline for Researchers and AI Agents
Yubin Wang, Xingjian Wei, Jiang Wu +32
High-quality structured organic reaction data are essential for developing artificial intelligence for chemistry (AI4Chem), yet much of this knowledge remains dispersed across pate…
MinerU.Chem: A High-Precision System for Optical Chemical Structure and Reaction Recognition
Haote Yang, Jiang Wu, Jingchao Wang +42
In organic chemistry papers and patents, molecular structures, reaction schemes, and experimental conditions are often presented as molecular structure depictions, reaction diagram…
MolRecBench-Wild: A Real-World Benchmark for Optical Chemical Structure Recognition
Haote Yang, Hui Wang, Chen Zhu +14
Optical Chemical Structure Recognition (OCSR) aims to translate molecular diagrams in scientific literature into machine-readable formats, but current systems remain unreliable on…