Selected machine learning of HOMO-LUMO gaps with improved data-efficiency

Author(s)
Bernard Mazouin, Alexandre Alain Schöpfer, O. Anatole von Lilienfeld
Organisation(s)
Computational Materials Physics
External organisation(s)
Universität Basel, University of Toronto, Vector Institute for Artificial Intelligence, Technische Universität Berlin
Journal
Materials Advances
Volume
3
Pages
8306-8316
No. of pages
11
DOI
https://doi.org/10.1039/d2ma00742h
Publication date
09-2022
Peer reviewed
Yes
Austrian Fields of Science 2012
102019 Machine learning, 103006 Chemical physics
Keywords
ASJC Scopus subject areas
Chemistry (miscellaneous), General Materials Science
Portal url
https://ucrisportal.univie.ac.at/en/publications/da398d58-2af2-472c-b8c3-3577ff0c6162