Two Research Projects Get Big Supercomputing Access Boost

Work centering on machine learning and disease understanding, and thermonuclear explosions, selected under DOE’s INCITE program

Stony Brook, NY, November 21, 2023 – The Office of Science at the Department of Energy (DOE) has granted supercomputer access to two research projects led by Stony Brook University investigators as part of its Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. Dima Kozakov, PhD, and Michael Zingale, PhD, principal investigators on the respective projects, will be able to accelerate discovery and innovation with this DOE grant that provides thousands of computer node hours on some of the most powerful supercomputers in the world.

For 2024, both researchers along with their teams will be awarded a portion of the 60 percent of the available time on the supercomputers at DOE’s Argonne and Oak Ridge National Laboratories. The DOE is providing this opportunity to 75 “high-impact computational projects” under the INCITE program.

Part of that work involved in their projects will be completed with one of the DOE’s computers at Oak Ridge called the Frontier, which currently is the fastest and most powerful computer in the world.

Kozakov is a Professor in the Department of Applied Mathematics and Statistics, and an affiliate of the Louise and Beatrice Laufer Center and the Institute for Advanced Computational Science (IACS). Zingale is a Professor in the Department of Physics and Astronomy and member of the IACS.

Kozakov’s study, titled “System level view at the disease with atomic resolution,” combines novel machine learning architecture with experimental data on protein structures to better understand the nature of diseases like cancer and Alzheimer’s. With Stony Brook’s Pawel Polak among the co-investigators, this research aims to ultimately improve treatments and therapies for these conditions. The INCITE award provides Kozakov and his team with 700,000 node hours of supercomputer use each year for the next three years to model massive numbers of molecular interactions and how they function in diseased cells versus healthy ones.

“We aim to understand what goes wrong during a disease process at the level of the atomic structure of protein interactions, and then leveraging this knowledge toward the development of certain types of therapies,” Kozakov explains.

Zingale’s project, “Exascale Models of Astrophysical Thermonuclear Explosions,” was renewed for its second year of inclusion in the INCITE program. This study focuses on simulating two different types of astrophysical thermonuclear explosions to enhance understanding of these complex physical processes and their broader implications. Co-investigators from Stony Brook include Alan Calder, Zhi Chen, Eric Johnson, Max Katz and Alexander Smith Clark.

The INCITE program connects researchers nationally with the most advanced supercomputer systems available, including the fastest supercomputer in the world. Thus, INCITE awards are highly coveted in the computational science community. The Argonne Leadership Computing Facility and the Oak Ridge Leadership Computing Facility technologically assess the proposals submitted by higher education and research institutions for computational preparedness and algorithmic scalability. The INCITE awards committee then uses these evaluations to determine the final recipients.

INCITE awards support a wide range of high-impact computation projects in the domains of science, engineering and computer science. For more information about this year’s winning studies, see the 2024 INCITE awards fact sheet.