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Media Contacts
![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](/sites/default/files/styles/list_page_thumbnail/public/2023-12/image001_0.png?h=16ec4b77&itok=KtCjteSq)
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](/sites/default/files/styles/list_page_thumbnail/public/2023-11/droplet.png?h=ddb1ad0c&itok=3nblnUcm)
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](/sites/default/files/styles/list_page_thumbnail/public/2023-11/EarthSystem_2023NCA5.jpg?h=d1cb525d&itok=r043oHRM)
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.
![From left are Analytics and AI Methods at Scale group leader Feiyi Wang, technical lead Mike Matheson and research scientist Hao Lu.](/sites/default/files/styles/list_page_thumbnail/public/2023-11/2023-P12429_0.jpg?h=55be468c&itok=tajHF4hU)
The team that built Frontier set out to break the exascale barrier, but the supercomputer’s record-breaking didn’t stop there.
![Staff working on construction and facility updates in preparation for the Frontier, the world’s first exascale supercomputer.](/sites/default/files/styles/list_page_thumbnail/public/2023-11/MicrosoftTeams-image_0.png?h=c6980913&itok=_zXnovna)
Making room for the world’s first exascale supercomputer took some supersized renovations.
![Researchers used Frontier, the world’s first exascale supercomputer, to simulate a magnesium system of nearly 75,000 atoms and the National Energy Research Computing Center’s Perlmutter supercomputer to simulate a quasicrystal structure, above, in a ytterbium-cadmium alloy. Credit: Vikram Gavini](/sites/default/files/styles/list_page_thumbnail/public/2023-11/Gavini_quasiCrystal_0.png?h=c85002af&itok=6QPdbiZo)
Researchers used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy.
![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](/sites/default/files/styles/list_page_thumbnail/public/2023-11/E3SM-MMF.png?h=21f5ce54&itok=UAeMXyqa)
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.
![Researchers have shown how an all-solid lithium-based electrolyte material can be used to develop fast charging, long-range batteries for electric vehicles that are also safer than conventional designs. Credit: ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-10/Lui_solid_state_0.png?h=27870e4a&itok=hd5IA-bH)
Currently, the biggest hurdle for electric vehicles, or EVs, is the development of advanced battery technology to extend driving range, safety and reliability.
![The image conceptualizes the processing, structure and mechanical behavior of glassy ion conductors for solid state lithium batteries. Credit: Adam Malin/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-10/SSB%20image_0.jpg?h=9d172ced&itok=o6AXEIXc)
As current courses through a battery, its materials erode over time. Mechanical influences such as stress and strain affect this trajectory, although their impacts on battery efficacy and longevity are not fully understood.
![Members of the Analytics and AI Methods at Scale group in the National Center for Computational Sciences at ORNL developed the mixed-precision performance benchmarking tool OpenMxP. From left are group leader Feiyi Wang, technical lead Mike Matheson and research scientist Hao Lu. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-09/2023-P12429_0.jpg?h=8f9cfe54&itok=lGABGcYq)
As Frontier, the world’s first exascale supercomputer, was being assembled at the Oak Ridge Leadership Computing Facility in 2021, understanding its performance on mixed-precision calculations remained a difficult prospect.