A graph-convolutional neural network model for the prediction of chemical reactivity

A graph-convolutional neural network model for the prediction of chemical reactivity

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© 2019 The Royal Society of Chemistry. We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s). The prediction task is factored into two stages comparable to manual expert approaches: considering possible sites of reactiv...

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Bibliographic Details
Main Authors: Coley, Connor W, Jin, Wengong, Rogers, Luke, Jamison, Timothy F, Jaakkola, Tommi S, Green, William H, Barzilay, Regina, Jensen, Klavs F
Format: Article
Language:English
Published: Royal Society of Chemistry (RSC) 2021
Online Access:https://hdl.handle.net/1721.1/135165

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