Automated Grouping of Nanomaterials and Read-Across Prediction of Their Adverse Effects Based on Mathematical Optimization. - Dimitra-Danai Varsou; Nikoletta-Maria Koutroumpa; Haralambos Sarimveis (J. Chem. Inf. Model., 2021)

Prediction of blood-brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks. - Nikoletta-Maria Koutroumpa; Andreas Tsoumanis; Haralambos Sarimveis; Iseult Lynch; Georgia Melagraki; Antreas Afantitis (J. Cheminformatics, 2025)