Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures. - Thijs Beuming; Helena Martín; Anna M. Díaz-Rovira; Lucía Díaz; Victor Guallar; Soumya S. Ray (J. Chem. Inf. Model., 2022)

Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks. - Isaac Filella-Merce; Alexis Molina; Marek Orzechowski; Lucía Díaz; Yang Ming Zhu; Julia Vilalta Mor; Laura Malo; Ajay S. Yekkirala; Soumya S. Ray; Victor Guallar (CoRR, 2023)

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures. - Anna M. Díaz-Rovira; Helena Martín; Thijs Beuming; Lucía Díaz; Victor Guallar; Soumya S. Ray (J. Chem. Inf. Model., 2023)