the ChemAlign Transformer
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Related Articles from SNS
RETROSPECT: RETROsynthesis via Sequential Prediction, and Chemically Transformed-ranking
Announce Type: new Abstract: Single-step retrosynthesis needs both accurate first-ranked suggestions and candidate lists that are rich enough for downstream selection. We study this as a proposal-selection decomposition. Our system, RETROSPECT, combines a single Transformer proposal model, which we call the ChemAlign Transformer, with a LambdaMART reranker over structural, reaction-template, upstream-score, and optional DFT-derived descriptors.