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Theoretical and Computational Chemistry

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William Bort

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Theoretical and Computational Chemistry

Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE)

William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 26 August 2022

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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

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