Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling

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Authors: Alessio Fallani, Ramil Nugmanov, Jose Arjona-Medina, Jörg Kurt Wegner, Alexandre Tkatchenko, Kostiantyn Chernichenko

Journal title: Journal of Cheminformatics

Journal number: 17

Journal publisher: Chemistry Central

Published year: 2025

DOI identifier: 10.1186/s13321-025-00970-0

ISSN: 1758-2946