3 papers
physics.chem-ph2025
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko +2
Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces thei…
cs.LG2025
Temporal Distribution Shift in Real-World Pharmaceutical Data: Implications for Uncertainty Quantification in QSAR Models
Hannah Rosa Friesacher, Emma Svensson, Susanne Winiwarter +3
The estimation of uncertainties associated with predictions from quantitative structure-activity relationship (QSAR) models can accelerate the drug discovery process by identifying…
cs.LG2024
Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels
Emma Svensson, Hannah Rosa Friesacher, Susanne Winiwarter +3
In the early stages of drug discovery, decisions regarding which experiments to pursue can be influenced by computational models. These decisions are critical due to the time-consu…