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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.

From left are Analytics and AI Methods at Scale group leader Feiyi Wang, technical lead Mike Matheson and research scientist Hao Lu.

The team that built Frontier set out to break the exascale barrier, but the supercomputer’s record-breaking didn’t stop there.

Staff working on construction and facility updates in preparation for the Frontier, the world’s first exascale supercomputer.

Making room for the world’s first exascale supercomputer took some supersized renovations.

Frontier’s exascale power enables the Energy, Exascale and Earth System Model-Multiscale Modeling Framework — or E3SM-MMF — project to run years’ worth of climate simulations at unprecedented speed and scale. Credit: Mark Taylor/Sandia National Laboratories, U.S. Dept. of Energy

The world’s first exascale supercomputer will help scientists peer into the future of global climate change and open a window into weather patterns that could affect the world a generation from now.

Kim Tutin, founder and chief executive officer of Captis Aire, receives the EPA Green Chemistry Challenge Award. Credit: Eric Vance/USEPA

The founder of a startup company who is working with ORNL has won an Environmental Protection Agency Green Chemistry Challenge Award for a unique air pollution control technology. 

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In response to a renewed international interest in molten salt reactors, researchers from the Department of Energy’s Oak Ridge National Laboratory have developed a novel technique to visualize molten salt intrusion in graphite.

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.

ORNL’s organocatalyst deconstructs mixed plastics at different temperatures, which facilitates recovering their individual monomers separately, in reusable form. Credit: Jill Hemman/ORNL, U.S. Dept. of Energy

Little of the mixed consumer plastics thrown away or placed in recycle bins actually ends up being recycled. Nearly 90% is buried in landfills or incinerated at commercial facilities that generate greenhouse gases and airborne toxins. Neither outcome is ideal for the environment.

Members of the Analytics and AI Methods at Scale group in the National Center for Computational Sciences at ORNL developed the mixed-precision performance benchmarking tool OpenMxP. From left are group leader Feiyi Wang, technical lead Mike Matheson and research scientist Hao Lu. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

As Frontier, the world’s first exascale supercomputer, was being assembled at the Oak Ridge Leadership Computing Facility in 2021, understanding its performance on mixed-precision calculations remained a difficult prospect.