Are VAEs Bad at Reconstructing Molecular Graphs? - Hagen Münkler; Hubert Misztela; Michal Pikusa; Marwin H. S. Segler; Nadine Schneider; Krzysztof Maziarz (CoRR, 2023)

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. - Aaron D. Danilack; Callum J. Dickson; Cihan Soylu; Mike Fortunato; Stephane Rodde; Hagen Münkler; Viktor Hornak; José S. Duca (J. Comput. Aided Mol. Des., 2024)

Quantum Descriptor-Based Machine-Learning Modeling of Thermal Hazard of Cyclic Sulfamidates. - Michal Dabros; Hagen Münkler; Florence Yerly; Roger Marti; Michaël Parmentier; Anikó Udvarhelyi (J. Chem. Inf. Model., 2025)