Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations. - P. Bernát Szabó; Francesc Sabanés Zariquiey; Juan J. Nogueira (J. Chem. Inf. Model., 2021)

Highly Accurate Real-space Electron Densities with Neural Networks. - Lixue Cheng; P. Bernát Szabó; Zeno Schätzle; Derk P. Kooi; Jonas Köhler 001; Klaas J. H. Giesbertz; Frank Noé; Jan Hermann; Paola Gori-Giorgi; Adam Foster 001 (CoRR, 2024)

Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo. - Zeno Schätzle; P. Bernát Szabó; Alice Cuzzocrea; Frank Noé (CoRR, 2025)

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking. - Adam Foster 001; Zeno Schätzle; P. Bernát Szabó; Lixue Cheng; Jonas Köhler 001; Gino Cassella; Nicholas Gao; Jiawei Li; Frank Noé; Jan Hermann (CoRR, 2025)