Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

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 (1fs = 10−15s). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution.

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Cite this as

Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, Ryota Tomioka (2024). Dataset: Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics. https://doi.org/10.57702/gj3ib2xq

DOI retrieved: December 16, 2024

Additional Info

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Created December 16, 2024
Last update December 16, 2024
Defined In https://doi.org/10.48550/arXiv.2302.01170
Author Leon Klein
More Authors
Andrew Y. K. Foong
Tor Erlend Fjelde
Bruno Mlodozeniec
Marc Brockschmidt
Sebastian Nowozin
Frank Noé
Ryota Tomioka
Homepage https://github.com/microsoft/timewarp