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Chemical reaction-condition optimization -- choosing the catalyst, ligand, solvent, reagent, temperature, time, and atmosphere that jointly maximize yield and stereoselectivity -- is a central, judgement-laden subtask of organic methodology research that large language models are increasingly expected to support. Yet e...
D DianShi-RxnDB is presented, a large-scale, fine-grained organic reaction data platform built via a fully automated extraction and normalization pipeline integrating patent text, images, and reaction schemes integrating patent text, images, and reaction schemes.
Reasoning BO is introduced, a novel framework leveraging reasoning models to guide BO sampling while incorporating multi‐agent systems and knowledge graphs for online knowledge accumulation, and it is demonstrated that smaller LLMs, after post‐training, can achieve performance comparable to larger counterparts.
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