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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. 

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.

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.

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.

Image of outerspace

Few things carry the same aura of mystery as dark matter. The name itself radiates secrecy, suggesting something hidden in the shadows of the Universe.

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.

Researchers captured atomic-level insights on the rare-earth mineral monazite to inform future design of flotation collector molecules, illustrated above, that can aid in the recovery of critical materials. Credit: Chad Malone/ORNL, U.S. Dept. of Energy

Critical Materials Institute researchers at Oak Ridge National Laboratory and Arizona State University studied the mineral monazite, an important source of rare-earth elements, to enhance methods of recovering critical materials for energy, defense and manufacturing applications.

Michelle Kidder received the lab’s Director’s Award for Outstanding Individual Accomplishment in Science and Technology for her decades-long work mentoring students, teachers and early-career staff. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Laboratory Director Thomas Zacharia presented five Director’s Awards during Saturday night's annual Awards Night event hosted by UT-Battelle, which manages ORNL for the Department of Energy.

Solar panels funded by the Honnold Foundation are installed in Adjuntas, Puerto Rico. Credit: Fabio Andrade

When Hurricane Maria battered Puerto Rico in 2017, winds snapped trees and destroyed homes, while heavy rains transformed streets into rivers. But after the storm passed, the human toll continued to grow as residents struggled without electricity for months. Five years later, power outages remain long and frequent.

Researchers used quantum Monte Carlo calculations to accurately render the structure and electronic properties of germanium selenide, a semiconducting nanomaterial. Credit: Paul Kent/ORNL, U.S. Dept. of Energy

A multi-lab research team led by ORNL's Paul Kent is developing a computer application called QMCPACK to enable precise and reliable predictions of the fundamental properties of materials critical in energy research.