3 papers
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…
cs.LG2024
Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models
Hannah Rosa Friesacher, Ola Engkvist, Lewis Mervin +2
In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the d…