ParAMS: Parameter Optimization for Atomistic and Molecular Simulations. - Leonid Komissarov; Robert Rüger; Matti Hellström; Toon Verstraelen (J. Chem. Inf. Model., 2021)

Improving the Silicon Interactions of GFN-xTB. - Leonid Komissarov; Toon Verstraelen (J. Chem. Inf. Model., 2021)

Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage. - Raya Stoyanova; Paul Maximilian Katzberger; Leonid Komissarov; Aous Khadhraoui; Lisa Sach-Peltason; Katrin Groebke Zbinden; Torsten Schindler; Nenad Manevski (J. Chem. Inf. Model., 2023)

Explainable Graph Neural Networks in Chemistry: Combining Attribution and Uncertainty Quantification. - Leonid Komissarov; Nenad Manevski; Katrin Groebke Zbinden; Lisa Sach-Peltason (J. Chem. Inf. Model., 2025)