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Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology

Crossref DOI link: https://doi.org/10.1038/s42256-025-01151-2

Published Online: 2025-12-18

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

Authors

Badkul, Amitesh https://orcid.org/0009-0000-9207-1954
Xie, Li https://orcid.org/0000-0003-3658-2535
Zhang, Shuo https://orcid.org/0000-0001-9497-6263
Xie, Lei https://orcid.org/0000-0001-9051-2111
Funding

Funding for this research was provided by:

U.S. Department of Health & Human Services | NIH | National Institute on Aging (R01AG057555)

U.S. Department of Health & Human Services | NIH | National Institute on Aging (R21AG083302)

U.S. Department of Health & Human Services | NIH | National Institute on Aging (R01AG057555)

U.S. Department of Health & Human Services | NIH | National Institute on Aging (R01AG057555)

U.S. Department of Health & Human Services | NIH | National Institute on Aging (R01AG057555)

U.S. Department of Health & Human Services | NIH | National Institute of General Medical Sciences (R01GM122845)

U.S. Department of Health & Human Services | NIH | National Institute of General Medical Sciences (R01GM122845)

U.S. Department of Health & Human Services | NIH | National Institute of General Medical Sciences (R01GM122845)

U.S. Department of Health & Human Services | NIH | National Institute of General Medical Sciences (R01GM122845)

National Science Foundation (2230354)
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Text and Data Mining valid from 2025-12-18

Version of Record valid from 2025-12-18
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Article History

Received: 22 September 2024

Accepted: 5 November 2025

First Online: 18 December 2025

Competing interests

: The authors declare no competing interests.

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