"Pretraining graph transformers with atom-in-a-molecule quantum properties ..."

Alessio Fallani et al. (2025)

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DOI: 10.1186/S13321-025-00970-0

access: open

type: Journal Article

metadata version: 2025-04-01

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Alessio Fallani, Ramil I. Nugmanov, Jose A. Arjona-Medina, Jörg Kurt Wegner, Alexandre Tkatchenko, Kostiantyn Chernichenko:
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling. J. Cheminformatics 17(1): 25 (2025)

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