A cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations

2 code implementations • 2 Aug 2022 • Tian Xie, Ha-Kyung Kwon, Daniel Schweigert, Sheng Gong, Arthur France-Lanord, Arash Khajeh, Emily Crabb, Michael Puzon, Chris Fajardo, Will Powelson, Yang Shao-Horn, Jeffrey C. Grossman

We create a public analysis library at https://github. com/TRI-AMDD/htp_md to extract multiple properties from the raw data, using both expert designed functions and machine learning models.