Root-aligned SMILES: a tight representation for chemical reaction prediction
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DOI: 10.1039/d2sc02763a
Abstract: Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where the typical SMILES is adopted for… read more here.
Keywords: chemical reaction; root aligned; aligned smiles; prediction ... See more keywords