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Theoretical and Computational Chemistry

(2)

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Working Paper

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Over 3 years

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Condensed graph of reaction

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2 results in Keywords: Condensed graph of reaction

Theoretical and Computational Chemistry

Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network

William Bort, Igor I. Baskin, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Timur Madzhidov, Alexandre Varnek, Timur Gimadiev, Ramil Nugmanov, Artem Mukanov

Version 1 posted 22 January 2020

1,085

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1

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Theoretical and Computational Chemistry

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

Esther Heid, William H. Green

Version 2 posted 29 October 2021

1,016

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