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Performance and robustness of small molecule retention time prediction with molecular graph neural networks in industrial drug discovery campaigns

Crossref DOI link: https://doi.org/10.1038/s41598-024-59620-4

Published Online: 2024-04-16

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Vik, Daniel https://orcid.org/0000-0003-1999-0369
Pii, David https://orcid.org/0009-0006-3855-0085
Mudaliar, Chirag https://orcid.org/0009-0007-2368-9700
Nørregaard-Madsen, Mads https://orcid.org/0009-0008-6545-371X
Kontijevskis, Aleksejs https://orcid.org/0000-0001-9600-0491
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Text and Data Mining valid from 2024-04-16

Version of Record valid from 2024-04-16
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Article History

Received: 16 October 2023

Accepted: 12 April 2024

First Online: 16 April 2024

Competing interests

: The authors are all full-time employees of Amgen.