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The AI agent, incorporating a language model-based molecular generator and a graph neural network-based molecular property predictor, processes a set of user-provided molecules (green) and produces/suggests new molecules (red) with desired chemical/physical properties (i.e. excitation energy). Image credit: Pilsun You, Jason Smith/ORNL, U.S. DOE

A team of computational scientists at ORNL has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. 

 A group of ORNL staff standing in a long corridor with flags hanging from the ceiling

For 25 years, scientists at Oak Ridge National Laboratory have used their broad expertise in human health risk assessment, ecology, radiation protection, toxicology and information management to develop widely used tools and data for the U.S. Environmental Protection Agency as part of the agency’s Superfund program.

Director of ORNL’s AI Initiative Prasanna Balaprakash addresses attendees at the Generative AI for ORNL Science Workshop. Credit: ORNL, U.S. Dept. of Energy

The Department of Energy’s Oak Ridge National Laboratory hosted its Smoky Mountains Computational Science and Engineering Conference for the first time in person since the COVID pandemic broke in 2020. The conference, which celebrated its 20th consecutive year, took place at the Crowne Plaza Hotel in downtown Knoxville, Tenn., in late August.

Mirko Musa was always fascinated by the power of rivers, specifically how these mighty waterways sculpt landscapes. Now, as a water power researcher, he’s finding ways to harness that power and protect rivers at the same time. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Mirko Musa spent his childhood zigzagging his bike along the Po River. The Po, Italy’s longest river, cuts through a lush valley of grain and vegetable fields, which look like a green and gold ocean spreading out from the river’s banks. 

Saubhagya Rathore uses his modeling, hydrology and engineering expertise to improve understanding of the nation’s watersheds to better predict the future climate and to guide resilience strategies. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Growing up exploring the parklands of India where Rudyard Kipling drew inspiration for The Jungle Book left Saubhagya Rathore with a deep respect and curiosity about the natural world. He later turned that interest into a career in environmental science and engineering, and today he is working at ORNL to improve our understanding of watersheds for better climate prediction and resilience.

CFM’s RISE open fan engine architecture. Image: GE Aerospace

To support the development of a revolutionary new open fan engine architecture for the future of flight, GE Aerospace has run simulations using the world’s fastest supercomputer capable of crunching data in excess of exascale speed, or more than a quintillion calculations per second.

Jerry Parks leads the Molecular Biophysics group at ORNL, leveraging his expertise in computational chemistry and bioinformatics to unlock the inner workings of proteins—molecules that govern cellular structure and function and are essential to life. Credit: Genevieve Martin, ORNL/U.S. Dept. of Energy

When reading the novel Jurassic Park as a teenager, Jerry Parks found the passages about gene sequencing and supercomputers fascinating, but never imagined he might someday pursue such futuristic-sounding science.

ORNL’s Adam Guss and colleagues used synthetic biology to develop a custom microbe capable of converting deconstructed mixed plastic waste into valuable new materials. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Scientists working on a solution for plastic waste have developed a two-step chemical and biological process to break down and upcycle mixed plastics into valuable bioproducts.

Shown here is the structure of the NEMO protein. A team from ORNL conducted extensive molecular dynamics work on Summit by using both quantum mechanics and machine-learning methods to look at the binding affinity of NEMO and 3CLpro in humans and other species and to consider the structural models derived from the sequences of other coronaviruses. Image courtesy Nature Communications, Dan Jacobson/ORNL.

A new paper published in Nature Communications adds further evidence to the bradykinin storm theory of COVID-19’s viral pathogenesis — a theory that was posited two years ago by a team of researchers at the Department of Energy’s Oak Ridge National Laboratory.

Samarthya Bhagia examines a sample of a thermoplastic composite material additively manufactured using poplar wood and polylactic acid. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Chemical and environmental engineer Samarthya Bhagia is focused on achieving carbon neutrality and a circular economy by designing new plant-based materials for a range of applications from energy storage devices and sensors to environmentally friendly bioplastics.