A team led by researchers from the Pacific Northwest National Laboratory is finding new ways to accelerate the pace of computational chemistry, by making tools for quantum computing and AI-assisted data analysis available via the cloud.
Their effort to make supercomputer-scale resources more widely available through cloud computing could aid in the search for methods to break down toxic “forever chemicals” that are currently hard to get rid of. And that’s just one example.
The researchers describe their progress on the project — known as Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies, or TEC4 — in a study published today in the Journal of Chemical Physics.
“This is an entirely new paradigm for scientific computing,” PNNL computational chemist Karol Kowalski, who led the cross-disciplinary effort, said in a news release. “We have shown that it’s possible to bundle software as a service with cloud computing resources. The initial proof of concept shows that cloud computing can provide a menu of options to complement and supplement high-performance computing for solving complex scientific problems.”
