This dataset contains molecular dynamics simulation data that was used to train the neural networks in the NeurIPS 2023 paper Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics by Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, and Ryota Tomioka.
Please see the accompanying GitHub repository.
This dataset consists of many molecular dynamics trajectories… See the full description on the dataset page:
https://huggingface.co/datasets/microsoft/timewarp.
