no code implementations • 2 Sep 2021 • Zun Wang, Chong Wang, Sibo Zhao, Yong Xu, Shaogang Hao, Chang Yu Hsieh, Bing-Lin Gu, Wenhui Duan
With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology.
no code implementations • 8 Jan 2021 • Zun Wang, Chong Wang, Sibo Zhao, Shiqiao Du, Yong Xu, Bing-Lin Gu, Wenhui Duan
Molecular dynamics is a powerful simulation tool to explore material properties.