2 papers
physics.chem-ph2024
RiD-kit: Software package designed to do enhanced sampling using reinforced dynamics
Jiahao Fan, Yanze Wang, Dongdong Wang +1
Developing an efficient method to accelerate the speed of molecular dynamics is a central theme in the field of molecular simulation. One category among the methods are collective-…
cs.DC2024
Dflow, a Python framework for constructing cloud-native AI-for-Science workflows
Xinzijian Liu, Yanbo Han, Zhuoyuan Li +15
In the AI-for-science era, scientific computing scenarios such as concurrent learning and high-throughput computing demand a new generation of infrastructure that supports scalable…