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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. 

The OpeN-AM experimental platform, installed at the VULCAN instrument at ORNL’s Spallation Neutron Source, features a robotic arm that prints layers of molten metal to create complex shapes. This allows scientists to study 3D printed welds microscopically. Credit: Jill Hemman, ORNL/U.S. Dept. of Energy

Using neutrons to see the additive manufacturing process at the atomic level, scientists have shown that they can measure strain in a material as it evolves and track how atoms move in response to stress.

Oak Ridge National Laboratory led a team of scientists to design a molecule that disrupts the infection mechanism of the SARS-CoV-2 coronavirus and could be used to develop new treatments for COVID-19 and future virus outbreaks. Credit: Michelle Lehman/ORNL, U.S. Dept. of Energy

A team of scientists led by the Department of Energy’s Oak Ridge National Laboratory designed a molecule that disrupts the infection mechanism of the SARS-CoV-2 coronavirus and could be used to develop new treatments for COVID-19 and other viral diseases.

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.

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.

An ORNL-led team comprising researchers from multiple DOE national laboratories is using artificial intelligence and computational screening techniques – in combination with experimental validation – to identify and design five promising drug therapy approaches to target the SARS-CoV-2 virus. Credit: Michelle Lehman/ORNL, U.S. Dept. of Energy

An ORNL-led team comprising researchers from multiple DOE national laboratories is using artificial intelligence and computational screening techniques – in combination with experimental validation – to identify and design five promising drug therapy approaches to target the SARS-CoV-2 virus.

Verónica Melesse Vergara speaks with third and fourth graders at East Side Intermediate School in Brownsville. Credit: ORNL, U.S. Dept. of Energy

Twenty-seven ORNL researchers Zoomed into 11 middle schools across Tennessee during the annual Engineers Week in February. East Tennessee schools throughout Oak Ridge and Roane, Sevier, Blount and Loudon counties participated, with three West Tennessee schools joining in.

ORNL is designing a neutronic research engine to evaluate new materials and designs for advanced vehicles using the facilities at the Spallation Neutron Source at ORNL. Credit: Jill Hemman/ORNL, U.S. Dept of Energy, and  Southwest Research Institute.

In the quest for advanced vehicles with higher energy efficiency and ultra-low emissions, ORNL researchers are accelerating a research engine that gives scientists and engineers an unprecedented view inside the atomic-level workings of combustion engines in real time.

Six ORNL scientists have been elected as fellows to the American Association for the Advancement of Science, or AAAS. Credit: ORNL, U.S. Dept. of Energy

Six ORNL scientists have been elected as fellows to the American Association for the Advancement of Science, or AAAS.

Paul Kent, shown above posing with Summit in April 2018, received the 2020 ORNL Director’s Award for Outstanding Individual Accomplishment in Science and Technology. Credit: ORNL, U.S. Dept. of Energy

The annual Director's Awards recognized four individuals and teams including awards for leadership in quantum simulation development and application on high-performance computing platforms, and revolutionary advancements in the area of microbial