Open AccessAccurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Author(s) -
R.I. Zubatyuk,
Justin S. Smith,
Jerzy Leszczyński,
Olexandr Isayev
Publication year - 2019
Publication title -
science advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.928
H-Index - 146
ISSN - 2375-2548
DOI - 10.1126/sciadv.aav6490
Subject(s) - artificial neural network , computer science , machine learning , artificial intelligence , biological system , biology
We introduce a modular, chemically inspired deep neural network model for prediction of several atomic and molecular properties.
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