CBIIT/NCI-DOE-Collab-Pilot2-Autoencoder_MD_Simulation_Data

CBIIT copy of the CANDLE P2B1 benchmark code from https://github.com/ECP-CANDLE/Benchmarks/tree/develop/Pilot2/P2B1, which uses an autoencoder to generate a compressed representation of molecular dynamics simulation data

PythonMIT