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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. 

Scientists at Oak Ridge National Laboratory contributed to several chapters of the Fifth National Climate Assessment, providing expertise in complex ecosystem processes, energy systems, human dynamics, computational science and Earth-scale modeling. Credit: ORNL, U.S. Dept. of Energy

Scientists at ORNL used their knowledge of complex ecosystem processes, energy systems, human dynamics, computational science and Earth-scale modeling to inform the nation’s latest National Climate Assessment, which draws attention to vulnerabilities and resilience opportunities in every region of the country.

The sun sets behind the ORNL Visitor Center in this aerial photo from April 2023. Credit: Kase Clapp/ORNL, U.S. Dept. of Energy

In fiscal year 2023 — Oct. 1–Sept. 30, 2023 — Oak Ridge National Laboratory was awarded more than $8 million in technology maturation funding through the Department of Energy’s Technology Commercialization Fund, or TCF.

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.

Tomonori Saito, Oak Ridge National Laboratory’s Inventor of the Year, was honored at Battelle’s Celebration of Solvers. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Tomonori Saito, a distinguished innovator in the field of polymer science and senior R&D staff member at ORNL, was honored on May 11 in Columbus, Ohio, at Battelle’s Celebration of Solvers.

Jeff Foster, Distinguished Staff Fellow at Oak Ridge National Laboratory, is looking for ways to control polymer sequencing for a variety of uses. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Chemist Jeff Foster is looking for ways to control sequencing in polymers that could result in designer molecules to benefit a variety of industries, including medicine and energy.

From left are UWindsor students Isabelle Dib, Dominik Dziura, Stuart Castillo and Maksymilian Dziura at ORNL’s Neutron Spin Echo spectrometer. Their work advances studies on a natural cancer treatment. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

A scientific instrument at ORNL could help create a noninvasive cancer treatment derived from a common tropical plant.

Scattering-type scanning near-field optical microscopy, a nondestructive technique in which the tip of the probe of a microscope scatters pulses of light to generate a picture of a sample, allowed the team to obtain insights into the composition of plant cell walls. Credit: Ali Passian/ORNL, U.S. Dept. of Energy

To optimize biomaterials for reliable, cost-effective paper production, building construction, and biofuel development, researchers often study the structure of plant cells using techniques such as freezing plant samples or placing them in a vacuum.

Oak Ridge National Laboratory researchers used an invertible neural network, a type of artificial intelligence that mimics the human brain, to select the most suitable materials for desired properties, such as flexibility or heat resistance, with high chemical accuracy. The study could lead to more customizable materials design for industry.

A study led by researchers at ORNL could help make materials design as customizable as point-and-click.

Earth Day

Tackling the climate crisis and achieving an equitable clean energy future are among the biggest challenges of our time.