Discovery Supercomputer’s first applications selected for Day-One Science

Scientific computing experts at the Department of Energy’s Oak Ridge National Laboratory (ORNL) have selected the first nine research projects that will run on Discovery, the nation’s next flagship supercomputer, slated for deployment in 2028.

The projects will be developed through the Discovery Center for Accelerated Application Readiness (CAAR) program at ORNL’s Oak Ridge Leadership Computing Facility (OLCF). The program is designed to ensure that leading-edge scientific applications are optimized and ready to deliver results as soon as Discovery becomes operational.

“Our goal is to develop a suite of leadership-class computing applications that are ready to run science campaigns on day one,” said Reuben Budiardja, CAAR programming lead and group leader for ORNL’s Advanced Computing for Nuclear, Particle, and Astrophysics Group. “We want to demonstrate Discovery’s full potential from the very moment it becomes available to users.”

The Discovery supercomputer will be a key contributor to the Genesis Mission — DOE’s ambitious initiative to create the world’s most powerful scientific platform that will accelerate research breakthroughs, enhance national security, and advance energy innovation across the country. As part of the Genesis platform, Discovery’s world-class artificial intelligence and high-performance computing (HPC) capabilities will be connected with emerging quantum computing technologies to help solve some of the world’s hardest problems faster than ever before.

Technical support for CAAR is provided in part by the ORNL HPE/AMD Center of Excellence, a collaborative team of computer scientists, application developers and staff from the OLCF, AMD and HPE, working to optimize the applications to fully leverage Discovery’s advanced architecture.

In addition to preparing applications, the CAAR program will help strengthen key systems such as the user and programming environments, while also developing documentation and training resources for Discovery’s broader user community.

The selection process for the CAAR applications is highly competitive. The projects were evaluated based on their potential for scientific advancements and the ability to solve grand challenge problems designed to push the limits of Discovery’s computational capabilities. A key requirement is that each application demonstrate the potential to run three to five times faster than on Frontier, OLCF’s current exascale supercomputer.

The selected applications span a diverse set of scientific domains, including astrophysics, molecular biology, quantum chemistry and aerospace engineering. Likewise, the teams behind them reflect a broad cross-section of the research community, with participants from industry — such as General Electric — alongside universities, national laboratories and federal agencies including NASA.

“We’re always seeking opportunities to collaborate with industry and agency partners. Organizations like NASA and GE operate at the leading edge of science and technology, driving innovation across critical fields,” said Tom Beck, section head of Science Engagement at ORNL’s National Center for Computational Sciences. “By pairing ORNL’s computing expertise with the cutting-edge research represented by these CAAR teams, we’re creating a powerful combination that will unlock new insights and accelerate the pace of scientific and technological advancement.”

To achieve optimal performance on Discovery, teams will go beyond traditional code optimization. Many projects are expected to incorporate new methodologies, advanced algorithms and novel AI programming techniques. These include the use of surrogate models to accelerate simulations, mixed-precision computing to improve efficiency and emerging approaches such as agentic AI — or autonomous AI — to explore complex parameter spaces.

“This is a really special time for computing. We’re laying the groundwork for the next generation of supercomputers that will feature a convergence of AI, HPC and quantum computing. And, getting to see how all of this comes together when Discovery is deployed and ready to run early science and deliver results is something we’re very excited about,” said Matt Sieger, project director for the Discovery supercomputer. “We’re looking forward to showing the world what Discovery can do.”

Learn more about the selected CAAR applications here.

The OLCF is a DOE Office of Science user facility at ORNL.

UT-Battelle manages ORNL for DOE’s Office of Science, the single largest supporter of basic research in the physical sciences in the United States. DOE’s Office of Science is working to address some of the most pressing challenges of our time. For more information, visit https://energy.gov/science.