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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...
This paper introduces SURE, a framework for learning and leveraging relative strategy utility, which is defined as the likelihood that a strategy supports a correct downstream solution under a given executor.
QUAKE-CD represents binary change masks as grammar-constrained quadtree token sequences, making the masks compact, syntactically checkable, and deterministically decodable within an autoregressive generation space.
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.
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