Discovery of novel chemical reactions by deep generative recurrent neural network

Discovery of novel chemical reactions by deep generative recurrent neural network

Abstract The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding. Here we show that “creative” AI may be as successfully taught...

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Bibliographic Details
Main Authors: William Bort, Igor I. Baskin, Timur Gimadiev, Artem Mukanov, Ramil Nugmanov, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Olga Klimchuk, Timur Madzhidov, Alexandre Varnek
Format: Article
Language:English
Published: Nature Publishing Group 2021-02-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-021-81889-y

Internet

https://doi.org/10.1038/s41598-021-81889-y

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