no code implementations • 27 Oct 2023 • Nicholas E. Charron, Felix Musil, Andrea Guljas, Yaoyi Chen, Klara Bonneau, Aldo S. Pasos-Trejo, Jacopo Venturin, Daria Gusew, Iryna Zaporozhets, Andreas Krämer, Clark Templeton, Atharva Kelkar, Aleksander E. P. Durumeric, Simon Olsson, Adrià Pérez, Maciej Majewski, Brooke E. Husic, Ankit Patel, Gianni de Fabritiis, Frank Noé, Cecilia Clementi
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost.
no code implementations • 12 Jan 2021 • Felix Musil, Andrea Grisafi, Albert P. Bartók, Christoph Ortner, Gábor Csányi, Michele Ceriotti
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atoms into a suitable representation.
Chemical Physics
