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Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting.
Nat Commun. 2024 Feb 26;15(1):1517. doi: 10.1038/s41467-024-45566-8.
Nat Commun. 2024.
PMID: 38409255
Free article.
Modelling local and general quantum mechanical properties with attention-based pooling.
Buterez D, Janet JP, Kiddle SJ, Oglic D, Liò P.
Buterez D, et al. Among authors: oglic d.
Commun Chem. 2023 Nov 29;6(1):262. doi: 10.1038/s42004-023-01045-7.
Commun Chem. 2023.
PMID: 38030692
Free PMC article.
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Active Search for Computer-aided Drug Design.
Oglic D, Oatley SA, Macdonald SJF, Mcinally T, Garnett R, Hirst JD, Gärtner T.
Oglic D, et al.
Mol Inform. 2018 Jan;37(1-2). doi: 10.1002/minf.201700130. Epub 2018 Feb 1.
Mol Inform. 2018.
PMID: 29388736
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