Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction-Reference-Cited by-同舟云学术

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Published:2019-08-30 Issue:9 Volume:5 Page:1572-1583
ISSN:2374-7943
Container-title:ACS Central Science
language:en
Short-container-title:ACS Cent. Sci.

Author:

Schwaller Philippe¹²^ORCID,Laino Teodoro¹,Gaudin Théophile¹,Bolgar Peter³,Hunter Christopher A.³,Bekas Costas¹,Lee Alpha A.²^ORCID

Affiliation:

1. IBM Research – Zurich, Rüschlikon 8803, Switzerland

2. Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom

3. Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom

Funder

Winton Programme for the Physics of Sustainability

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acscentsci.9b00576

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5. Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

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