Enhancing uncertainty quantification in drug discovery with censored regression labels
Artikel i vetenskaplig tidskrift, 2025
Deep learning
Uncertainty quantification
Censored regression
Molecular property prediction
Temporal evaluation
Drug discovery
Distribution shift
Författare
Emma Svensson
AstraZeneca AB
Johannes Kepler Universität 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, Data- och informationsteknik, Data Science och AI
AstraZeneca AB
Artificial Intelligence in the Life Sciences
26673185 (eISSN)
Vol. 7 100128Ämneskategorier (SSIF 2025)
Sannolikhetsteori och statistik
Datavetenskap (datalogi)
DOI
10.1016/j.ailsci.2025.100128
Relaterade dataset
UQ4DD: Uncertainty Quantification for Drug Discovery [dataset]
URI: https://github.com/MolecularAI/uq4dd