Enhancing uncertainty quantification in drug discovery with censored regression labels
Journal article, 2025
Deep learning
Uncertainty quantification
Censored regression
Molecular property prediction
Temporal evaluation
Drug discovery
Distribution shift
Author
Emma Svensson
AstraZeneca AB
Johannes Kepler University of Linz (JKU)
Hannah Rosa Friesacher
AstraZeneca AB
KU Leuven
Susanne Winiwarter
AstraZeneca AB
Lewis H. Mervin
AstraZeneca AB
Ádám Arany
KU Leuven
Ola Engkvist
Chalmers, Computer Science and Engineering (Chalmers), Data Science and AI
AstraZeneca AB
Artificial Intelligence in the Life Sciences
26673185 (eISSN)
Vol. 7 100128Subject Categories (SSIF 2025)
Probability Theory and Statistics
Computer Sciences
DOI
10.1016/j.ailsci.2025.100128
Related datasets
UQ4DD: Uncertainty Quantification for Drug Discovery [dataset]
URI: https://github.com/MolecularAI/uq4dd