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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. 

Steven Hamilton, an R&D scientist in the HPC Methods for Nuclear Applications group at ORNL, leads the ExaSMR project. ExaSMR was developed to run on the Oak Ridge Leadership Computing Facility’s exascale-class supercomputer, Frontier. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

The Exascale Small Modular Reactor effort, or ExaSMR, is a software stack developed over seven years under the Department of Energy’s Exascale Computing Project to produce the highest-resolution simulations of nuclear reactor systems to date. Now, ExaSMR has been nominated for a 2023 Gordon Bell Prize by the Association for Computing Machinery and is one of six finalists for the annual award, which honors outstanding achievements in high-performance computing from a variety of scientific domains.  

NASA scientist Andrew Needham used the MARS neutron imaging instrument at Oak Ridge National Laboratory to study moon rock samples brought back from the Apollo missions. Credit: Jeremy Rumsey/ORNL, U.S. Dept. of Energy

How did we get from stardust to where we are today? That’s the question NASA scientist Andrew Needham has pondered his entire career.

Scattering-type scanning near-field optical microscopy, a nondestructive technique in which the tip of the probe of a microscope scatters pulses of light to generate a picture of a sample, allowed the team to obtain insights into the composition of plant cell walls. Credit: Ali Passian/ORNL, U.S. Dept. of Energy

To optimize biomaterials for reliable, cost-effective paper production, building construction, and biofuel development, researchers often study the structure of plant cells using techniques such as freezing plant samples or placing them in a vacuum.

ORNL’s Sergei Kalinin and Rama Vasudevan (foreground) use scanning probe microscopy to study bulk ferroelectricity and surface electrochemistry -- and generate a lot of data. Credit: Jason Richards/ORNL, U.S. Dept. of Energy

At the Department of Energy’s Oak Ridge National Laboratory, scientists use artificial intelligence, or AI, to accelerate the discovery and development of materials for energy and information technologies.

The hybrid inverter developed by ORNL is an intelligent power electronic inverter platform that can connect locally sited energy resources such as solar panels, energy storage and electric vehicles and interact efficiently with the utility power grid. Credit: Carlos Jones, ORNL/U.S. Dept of Energy.

ORNL researchers have developed an intelligent power electronic inverter platform that can connect locally sited energy resources such as solar panels, energy storage and electric vehicles and smoothly interact with the utility power grid.

Snapshot of total temperature distribution at supersonic speed of mach 2.4. Total temperature allows the team to visualize the extent of the exhaust plumes as the temperature of the plumes is much greater than that of the surrounding atmosphere. Credit: NASA

The type of vehicle that will carry people to the Red Planet is shaping up to be “like a two-story house you’re trying to land on another planet.