Structure-based drug discovery with deep learning. - Riza Özçelik; Derek van Tilborg; José Jiménez-Luna; Francesca Grisoni (CoRR, 2022)

Exposing the Limitations of Molecular Machine Learning with Activity Cliffs. - Derek van Tilborg; Alisa Alenicheva; Francesca Grisoni (J. Chem. Inf. Model., 2022)

Correction to "Exposing the Limitations of Molecular Machine Learning with Activity Cliffs". - Derek van Tilborg; Alisa Alenicheva; Francesca Grisoni (J. Chem. Inf. Model., 2023)

Traversing chemical space with active deep learning for low-data drug discovery. - Derek van Tilborg; Francesca Grisoni (Nat. Comput. Sci., 2024)