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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](/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.
![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.
![The OpeN-AM experimental platform, installed at the VULCAN instrument at ORNL’s Spallation Neutron Source, features a robotic arm that prints layers of molten metal to create complex shapes. This allows scientists to study 3D printed welds microscopically. Credit: Jill Hemman, ORNL/U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-10/VULCAN_welding_1.png?h=68c90eda&itok=gvwAQCpN)
Using neutrons to see the additive manufacturing process at the atomic level, scientists have shown that they can measure strain in a material as it evolves and track how atoms move in response to stress.
![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.
![A rendering of the CFM RISE program’s open fan architecture. (bottom) A GE visualization of turbulent flow in the tip region of an open fan blade using the Frontier supercomputer at ORNL. Credit: CFM, GE Research (CFM is a 50–50 joint company between GE and Safran Aircraft Engines)](/sites/default/files/styles/list_page_thumbnail/public/2023-08/GEAerospaceEngine_0.jpg?h=435bf7b9&itok=PmNjtECq)
Outside the high-performance computing, or HPC, community, exascale may seem more like fodder for science fiction than a powerful tool for scientific research. Yet, when seen through the lens of real-world applications, exascale computing goes from ethereal concept to tangible reality with exceptional benefits.