PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. - Alejandro Varela-Rial; Iain Maryanow; Maciej Majewski; Stefan Doerr; Nikolai Schapin; José Jiménez-Luna; Gianni De Fabritiis (J. Chem. Inf. Model., 2022)

Machine Learning Small Molecule Properties in Drug Discovery. - Nikolai Schapin; Maciej Majewski; Alejandro Varela-Rial; Carlos Arroniz; Gianni De Fabritiis (CoRR, 2023)

PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks. - Nikolai Schapin; Maciej Majewski; Mariona Torrens-Fontanals; Gianni De Fabritiis (CoRR, 2024)

On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction. - Nikolai Schapin; Carles Navarro; Albert Bou; Gianni De Fabritiis (CoRR, 2024)