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Royal Society of Chemistry, Chemical Science, 2(10), p. 370-377, 2019

DOI: 10.1039/c8sc04228d

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A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Journal article published in 2018 by Connor W. Coley ORCID, Tommi S. Jaakkola, Wengong Jin, Luke Rogers, Timothy F. Jamison ORCID, Tommi S. Jaakkola, William H. Green ORCID, Regina Barzilay, Klavs F. Jensen ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).