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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. 

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.

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.

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.

Miaofang Chi, a scientist in the Center for Nanophase Materials Sciences, received the 2021 Director’s Award for Outstanding Individual Accomplishment in Science and Technology. Credit: ORNL, U.S. Dept. of Energy

A world-leading researcher in solid electrolytes and sophisticated electron microscopy methods received Oak Ridge National Laboratory’s top science honor today for her work in developing new materials for batteries. The announcement was made during a livestreamed Director’s Awards event hosted by ORNL Director Thomas Zacharia.

Watermarks, considered the most efficient mechanisms for tracking how complete streaming data processing is, allow new tasks to be processed immediately after prior tasks are completed. Image Credit: Nathan Armistead, ORNL

A team of collaborators from ORNL, Google Inc., Snowflake Inc. and Ververica GmbH has tested a computing concept that could help speed up real-time processing of data that stream on mobile and other electronic devices.

Simulation of short polymer chains

Oak Ridge National Laboratory scientists have discovered a cost-effective way to significantly improve the mechanical performance of common polymer nanocomposite materials.

The CrossVis application includes a parallel coordinates plot (left), a tiled image view (right) and other interactive data views. Credit: Chad Steed/Oak Ridge National Laboratory, U.S. Dept. of Energy

From materials science and earth system modeling to quantum information science and cybersecurity, experts in many fields run simulations and conduct experiments to collect the abundance of data necessary for scientific progress.