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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. 

ORNL researchers are establishing a digital thread of data, algorithms and workflows to produce a continuously updated model of earth systems.

Digital twins are exactly what they sound like: virtual models of physical reality that continuously update to reflect changes in the real world.

 

A small droplet of water is suspended in midair via an electrostatic levitator that lifts charged particles using an electric field that counteracts gravity. Credit: Iowa State University/ORNL, U.S. Dept. of Energy

How do you get water to float in midair? With a WAND2, of course. But it’s hardly magic. In fact, it’s a scientific device used by scientists to study matter.

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.

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.

Tristen Mullins. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Tristen Mullins enjoys the hidden side of computers. As a signals processing engineer for ORNL, she tries to uncover information hidden in components used on the nation’s power grid — information that may be susceptible to cyberattacks.

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.

Thomaz Carvalhaes. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

In human security research, Thomaz Carvalhaes says, there are typically two perspectives: technocentric and human centric. Rather than pick just one for his work, Carvalhaes uses data from both perspectives to understand how technology impacts the lives of people.

Shown here is the structure of the NEMO protein. A team from ORNL conducted extensive molecular dynamics work on Summit by using both quantum mechanics and machine-learning methods to look at the binding affinity of NEMO and 3CLpro in humans and other species and to consider the structural models derived from the sequences of other coronaviruses. Image courtesy Nature Communications, Dan Jacobson/ORNL.

A new paper published in Nature Communications adds further evidence to the bradykinin storm theory of COVID-19’s viral pathogenesis — a theory that was posited two years ago by a team of researchers at the Department of Energy’s Oak Ridge National Laboratory.