BAMBOO: a predictive and transferable machine learning force field framework for liquid electrolyte development

1 code implementation • 10 Apr 2024 • Sheng Gong, Yumin Zhang, Zhenliang Mu, Zhichen Pu, Hongyi Wang, Zhiao Yu, Mengyi Chen, Tianze Zheng, Zhi Wang, Lifei Chen, Xiaojie Wu, Shaochen Shi, Weihao Gao, Wen Yan, Liang Xiang

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes.

Knowledge Distillation

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.