Multilabel Classification Models for the Prediction of Cross-Coupling Reaction Conditions

Machine-learned ranking models have been developed for the prediction of substrate-specific cross-coupling reaction conditions. Data sets of published reactions were curated for Suzuki, Negishi, and C–N couplings, as well as Pauson–Khand reactions. String, descriptor, and graph encodings were tested...

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Veröffentlicht in:	Journal of chemical information and modeling 2021-01, Vol.61 (1), p.156-166
Hauptverfasser:	Maser, Michael R, Cui, Alexander Y, Ryou, Serim, DeLano, Travis J, Yue, Yisong
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions Cognitive tasks Couplings Cross coupling Datasets Machine Learning and Deep Learning Reagents Substrates
Online-Zugang:	Volltext
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