Deciphering Molecular Embeddings with Centered Kernel Alignment. - Matthias Welsch; Steffen Hirte; Johannes Kirchmair (J. Chem. Inf. Model., 2024)

E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assays. - Vincenzo Palmacci; Yasmine Nahal; Matthias Welsch; Ola Engkvist; Samuel Kaski; Johannes Kirchmair (J. Cheminformatics, 2025)