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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. 

Image of circuitry representing AI.

Research performed by a team, including scientists from ORNL and Argonne National Laboratory, has resulted in a Best Paper Award at the 19th IEEE International Conference on eScience.

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.

Frontier’s exascale power enables the Energy, Exascale and Earth System Model-Multiscale Modeling Framework — or E3SM-MMF — project to run years’ worth of climate simulations at unprecedented speed and scale. Credit: Mark Taylor/Sandia National Laboratories, U.S. Dept. of Energy

The world’s first exascale supercomputer will help scientists peer into the future of global climate change and open a window into weather patterns that could affect the world a generation from now.

red and green sphagnum moss

A type of peat moss has surprised scientists with its climate resilience: Sphagnum divinum is actively speciating in response to hot, dry conditions. 

Attendees of SMC23 pose for their annual group photo in downtown Knoxville, TN.

ORNL hosted its annual Smoky Mountains Computational Sciences and Engineering Conference in person for the first time since the COVID-19 pandemic.

Summit Plus banner

The Oak Ridge Leadership Computing Facility, a Department of Energy Office of Science user facility at ORNL, is pleased to announce a new allocation program for computing time on the IBM AC922 Summit supercomputer.

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.

The DEMAND single crystal diffractometer at the High Flux Isotope Reactor, or HFIR, is the latest neutron instrument at the Department of Energy’s Oak Ridge National Laboratory to be equipped with machine learning-assisted software, called ReTIA. Credit: Jeremy Rumsey/ORNL, U.S. Dept. of Energy

Neutron experiments can take days to complete, requiring researchers to work long shifts to monitor progress and make necessary adjustments. But thanks to advances in artificial intelligence and machine learning, experiments can now be done remotely and in half the time.

AIRES 4 attendees hailing from seven national laboratories and from academia met to discuss robust engineering for digital twins. Credit: Pradeep Ramuhalli/ORNL, U.S. Dept. of Energy

ORNL hosted its fourth Artificial Intelligence for Robust Engineering and Science, or AIRES, workshop from April 18-20. Over 100 attendees from government, academia and industry convened to identify research challenges and investment areas, carving the future of the discipline.