Scaffold Splits Overestimate Virtual Screening Performance. - Qianrong Guo; Saiveth Hernández-Hernández; Pedro J. Ballester (ICANN (10), 2024)

UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines. - Qianrong Guo; Saiveth Hernández-Hernández; Pedro J. Ballester (J. Cheminformatics, 2025)