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Title:

Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo

Document type:
Zeitschriftenaufsatz
Author(s):
Thaler, Stephan; Mayr, Felix; Thomas, Siby; Gagliardi, Alessio; Zavadlav, Julija
Journal title:
npj Computational Materials
Year:
2024
Journal volume:
10
Journal issue:
1
Fulltext / DOI:
doi:10.1038/s41524-024-01277-8
Publisher:
Springer Science and Business Media LLC
E-ISSN:
2057-3960
Date of publication:
03.05.2024
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