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Conversion of an atomic structure into a graph, where atoms are treating as nodes and interatomic bonds as edges. Credit: Massimiliano “Max” Lupo Pasini/ORNL, U.S. Dept. of Energy

Researchers at the Department of Energy’s Oak Ridge and Lawrence Berkeley National Laboratories are evolving graph neural networks to scale on the nation’s most powerful computational resources, a necessary step in tackling today’s data-centric

ORNL’s Tomás Rush examines a culture as part of his research into the plant-fungus relationship that can help or hinder ecosystem health. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

New computational framework speeds discovery of fungal metabolites, key to plant health and used in drug therapies and for other uses. 
 

Prasanna Balaprakash, who leads ORNL’s AI Initiative, participated in events hosted by the White House Office of Science and Technology Policy and the Task Force on American Innovation to discuss the challenges and opportunities posed by AI. Credit: Brian Mosley/Computing Research Association

In summer 2023, ORNL's Prasanna Balaprakash was invited to speak at a roundtable discussion focused on the importance of academic artificial intelligence research and development hosted by the White House Office of Science and Technology Policy and the U.S. National Science Foundation.

A Co-Optima research team led by Oak Ridge National Laboratory’s Jim Szybist in collaboration with Argonne, Sandia and the National Renewable Energy Laboratory, created a merit function tool that evaluates six fuel properties and their impact on engine performance, giving the scientific community a guide to quickly evaluate biofuels. Credit: ORNL/U.S. Dept. of Energy

As ORNL’s fuel properties technical lead for the U.S. Department of Energy’s Co-Optimization of Fuel and Engines, or Co-Optima, initiative, Jim Szybist has been on a quest for the past few years to identify the most significant indicators for predicting how a fuel will perform in engines designed for light-duty vehicles such as passenger cars and pickup trucks.

Frontier supercomputer

A multi-institutional team, led by a group of investigators at Oak Ridge National Laboratory, has been studying various SARS-CoV-2 protein targets, including the virus’s main protease. The feat has earned the team a finalist nomination for the Association of Computing Machinery, or ACM, Gordon Bell Special Prize for High Performance Computing-Based COVID-19 Research.

Blue sky above ORNL campus.

ORNL and three partnering institutions have received $4.2 million over three years to apply artificial intelligence to the advancement of complex systems in which human decision making could be enhanced via technology.

coronavirus

NellOne Therapeutics has licensed a drug delivery system from the Department of Energy’s Oak Ridge National Laboratory that is designed to transport therapeutics directly to cells infected by SARS-CoV-2, the virus causing COVID-19.

Suman Debnath is using simulation algorithms to accelerate understanding of the modern power grid and enhance its reliability and resilience. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Planning for a digitized, sustainable smart power grid is a challenge to which Suman Debnath is using not only his own applied mathematics expertise, but also the wider communal knowledge made possible by his revival of a local chapter of the IEEE professional society.

Sandra Davern performs cell based assays to evaluate cell death and DNA damage in response to radiation in order to gain a better understanding of how radioisotope nanoparticles affect the human body.

When Sandra Davern looks to the future, she sees individualized isotopes sent into the body with a specific target: cancer cells.

ORNL’s collaboration with Cincinati Children’s Hospital Medical Center will leverage the lab’s expertise in high-performance computing and safe, secure recordkeeping. Credit: Genevieve Martin/Oak Ridge National Laboratory, U.S. Dept. of Energy

There are more than 17 million veterans in the United States, and approximately half rely on the Department of Veterans Affairs for their healthcare.