Graph Convolutional Neural Networks as "General-Purpose" Property Predictors: The Universality and Limits of Applicability

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. The classical approach of rigorous feature engineering in ML typically im...

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Vydané v:	Journal of chemical information and modeling Ročník 60; číslo 1; s. 22
Hlavní autori:	Korolev, Vadim, Mitrofanov, Artem, Korotcov, Alexandru, Tkachenko, Valery
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 27.01.2020
Predmet:	Algorithms Crystallization Density Functional Theory Machine Learning Models, Molecular Neural Networks, Computer Structure-Activity Relationship
ISSN:	1549-960X, 1549-960X
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