Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. - Ya Chen 002; Thomas Seidel; Roxane Axel Jacob; Steffen Hirte; Angelica Mazzolari; Alessandro Pedretti; Giulio Vistoli; Thierry Langer; Filip Miljkovic; Johannes Kirchmair (J. Chem. Inf. Model., 2024)

Automated Annotation of Sites of Metabolism from Biotransformation Data. - Roxane Axel Jacob; Angelica Mazzolari; Johannes Kirchmair (J. Chem. Inf. Model., 2025)

Site-of-Metabolism Prediction with Aleatoric and Epistemic Uncertainty Quantification. - Roxane Axel Jacob; Oliver Wieder; Ya Chen 002; Angelica Mazzolari; Andreas Bergner; Klaus-Jürgen Schleifer; Johannes Kirchmair (J. Chem. Inf. Model., 2025)