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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. 

2023 Battelle Distinguished Inventors

Four scientists affiliated with ORNL were named Battelle Distinguished Inventors during the lab’s annual Innovation Awards on Dec. 1 in recognition of being granted 14 or more United States patents.

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.

Yarom Polsky studio portrait

Yarom Polsky, director of the Manufacturing Science Division, or MSD, at the Department of Energy’s Oak Ridge National Laboratory, has been elected a Fellow of the American Society of Mechanical Engineers, or ASME.

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.

Scientists genetically engineered bacteria for itaconic acid production, creating dynamic controls that separate microbial growth and production phases for increased efficiency and acid yield. Credit: NREL

A research team led by Oak Ridge National Laboratory bioengineered a microbe to efficiently turn waste into itaconic acid, an industrial chemical used in plastics and paints.

Martin Wissink of ORNL’s Buildings and Transportation Science Division applies neutrons and other diagnostic tools at Oak Ridge National Laboratory in pursuit of cleaner, sustainable and more flexible transportation technologies. Credit: Genevieve Martin/ORNL, U.S. Dept of Energy

For a researcher who started out in mechanical engineering with a focus on engine combustion, Martin Wissink has learned a lot about neutrons on the job