2023
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics
Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Kacper Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin +2
NeurIPS 2023spotlight
*Molecular dynamics* (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds ($1\textrm{fs}=10^{-15}\textrm{s}$). MD is often used to compute equilibrium p…