5 papers
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…
Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples
Yusen Tan, Yixuan Chen, Zheng Fang +8
Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-…
SAT-RTS: A systematic framework for tactical knowledge extraction and visualization-based analysis in real-time strategy games
Chunhui Bai, Changhe Li, Yuqiang Li +2
Efficient tactical knowledge extraction and analysis in real-time strategy (RTS) games micromanagement are constrained by the high-dimensional coupled state-action sequential data…
Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent
Zheng Fang, Chen Yang, Yusen Tan +9
Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck…