A graph-convolutional neural network model for the prediction of chemical reactivity-Reference-Cited by-同舟云学术

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

Published:2019 Issue:2 Volume:10 Page:370-377
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Coley Connor W.¹²³⁴^ORCID,Jin Wengong⁵²³⁴,Rogers Luke¹²³⁴,Jamison Timothy F.⁶²³⁴^ORCID,Jaakkola Tommi S.⁵²³⁴,Green William H.¹²³⁴^ORCID,Barzilay Regina⁵²³⁴,Jensen Klavs F.¹²³⁴^ORCID

Affiliation:

1. Department of Chemical Engineering

2. Massachusetts Institute of Technology

3. Cambridge

4. USA

5. Computer Science and Artificial Intelligence Laboratory

6. Department of Chemistry

Abstract

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

Funder

Defense Advanced Research Projects Agency

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C8SC04228D

Reference38 articles.

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