41 citations · 106 across the 22 of their papers we have counts for
3 papers · 1 filter
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang +89
In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scient…
Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
He Zhang, Siyuan Liu, Jiacheng You +6
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for…
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
Yunyang Li, Yusong Wang, Lin Huang +7
Computational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem…