Adrià Pérez

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

Jiang Wang, Simon Olsson, Christoph Wehmeyer et al. · ACS Central Science · 2019 · 491 citations · Full text

Geometric Learning, Engineering, Machine Learning +12

TorchMD: A Deep Learning Framework for Molecular Simulations

Stefan Doerr, Maciej Majewski, Adrià Pérez et al. · Journal of Chemical Theory and Computation · 2021 · 218 citations · Full text

Engineering, Molecular Biology, Machine Learning Potentials +16

Coarse graining molecular dynamics with graph neural networks

Brooke E. Husic, Nicholas E. Charron, Dominik Lemm et al. · Refubium (Universitätsbibliothek der Freien Universität Berlin) · 2020 · 166 citations · Full text

Machine learning coarse-grained potentials of protein thermodynamics

Maciej Majewski, Adrià Pérez, Philipp Thölke et al. · Nature Communications · 2023 · 96 citations · Full text

Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations

Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis · Scientific Reports · 2020 · 30 citations · Full text