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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.

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.

Clouds of gray smoke in the lower left are funneled northward from wildfires in Western Canada, reaching the edge of the sea ice covering the Arctic Ocean. A second path of thick smoke is visible at the top center of the image, emanating from wildfires in the boreal areas of Russia’s Far East, in this image captured on July 13, 2023. Credit: NASA MODIS

Wildfires have shaped the environment for millennia, but they are increasing in frequency, range and intensity in response to a hotter climate. The phenomenon is being incorporated into high-resolution simulations of the Earth’s climate by scientists at the Department of Energy’s Oak Ridge National Laboratory, with a mission to better understand and predict environmental change.

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.

The ORNL researchers’ findings may enable better detection of uranium tetrafluoride hydrate, a little-studied byproduct of the nuclear fuel cycle, and better understanding of how environmental conditions influence the chemical behavior of fuel cycle materials. Credit: Kevin Pastoor/Colorado School of Mines

ORNL researchers used the nation’s fastest supercomputer to map the molecular vibrations of an important but little-studied uranium compound produced during the nuclear fuel cycle for results that could lead to a cleaner, safer world.

ORNL, VA and Harvard researchers developed a sparse matrix full of anonymized information on what is thought to be the largest cohort of healthcare data used for this type of research in the U.S. The matrix can be probed with different methods, such as KESER, to gain new insights into human health. Credit: Nathan Armistead/ORNL, U.S. Dept. of Energy

A team of researchers has developed a novel, machine learning–based  technique to explore and identify relationships among medical concepts using electronic health record data across multiple healthcare providers.

Genetic analysis revealed connections between inflammatory activity and development of atomic dermatitis, according to researchers from the UPenn School of Medicine, the Perelman School of Medicine, and Oak Ridge National Laboratory. Credit: Kang Ko/UPenn

University of Pennsylvania researchers called on computational systems biology expertise at Oak Ridge National Laboratory to analyze large datasets of single-cell RNA sequencing from skin samples afflicted with atopic dermatitis.

An ORNL-led team studied the SARS-CoV-2 spike protein in the trimer state, shown here, to pinpoint structural transitions that could be disrupted to destabilize the protein and negate its harmful effects. Credit: Debsindhu Bhowmik/ORNL, U.S. Dept. of Energy

To explore the inner workings of severe acute respiratory syndrome coronavirus 2, or SARS-CoV-2, researchers from ORNL developed a novel technique.

A material’s spins, depicted as red spheres, are probed by scattered neutrons. Applying an entanglement witness, such as the QFI calculation pictured, causes the neutrons to form a kind of quantum gauge. This gauge allows the researchers to distinguish between classical and quantum spin fluctuations. Credit: Nathan Armistead/ORNL, U.S. Dept. of Energy

A team led by the U.S. Department of Energy’s Oak Ridge National Laboratory demonstrated the viability of a “quantum entanglement witness” capable of proving the presence of entanglement between magnetic particles, or spins, in a quantum material.