Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions

We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven different GNN architectures for classification tasks pertaini...

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Veröffentlicht in:	arXiv.org 2020-07
Hauptverfasser:	Ryou, Serim, Maser, Michael R, Cui, Alexander Y, DeLano, Travis J, Yue, Yisong, Reisman, Sarah E
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions Graph neural networks Machine learning Molecular machines Neural networks Organic chemicals Organic chemistry Reagents Substrates
Online-Zugang:	Volltext
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