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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.

Madhavi Martin portrait image

Madhavi Martin brings a physicist’s tools and perspective to biological and environmental research at the Department of Energy’s Oak Ridge National Laboratory, supporting advances in bioenergy, soil carbon storage and environmental monitoring, and even helping solve a murder mystery.

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.

This image depicts a visualization of an outflow of galactic wind at a single point in time using Cholla. Credit: Evan Schneider/University of Pittsburgh

A trio of new and improved cosmological simulation codes was unveiled in a series of presentations at the annual April Meeting of the American Physical Society in Minneapolis.

Jason Gardner, Sandra Davern and Peter Thornton have been elected fellows of AAAS. Credit: Laddy Fields/ORNL, U.S. Dept. of Energy

Three scientists from the Department of Energy’s Oak Ridge National Laboratory have been elected fellows of the American Association for the Advancement of Science, or AAAS.

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.

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.