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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.
![Image of circuitry representing AI.](/sites/default/files/styles/list_page_thumbnail/public/2023-11/ai-generic_0.jpg?h=7a6e80fd&itok=kM92w4I_)
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.
![ORNL researchers are establishing a digital thread of data, algorithms and workflows to produce a continuously updated model of earth systems.](/sites/default/files/styles/list_page_thumbnail/public/2023-11/MicrosoftTeams-image%20%2823%29_0.png?h=c6980913&itok=cK99Pg3y)
Digital twins are exactly what they sound like: virtual models of physical reality that continuously update to reflect changes in the real world.
![Frontier, the fastest supercomputer in the world, provides expansive and energy-efficient power, which gives scientists the capability to train large AI models in a responsible way.](/sites/default/files/styles/list_page_thumbnail/public/2023-11/Frontier.jpg?h=c6980913&itok=Xugo8LTI)
ORNL is home to the world's fastest exascale supercomputer, Frontier, which was built in part to facilitate energy-efficient and scalable AI-based algorithms and simulations.
![The Frontier exascale supercomputer at Oak Ridge National Laboratory. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-11/52117623843_512fd5631b_c.jpg?h=58082582&itok=N8ldUZ5g)
ORNL has joined a global consortium of scientists from federal laboratories, research institutes, academia and industry to address the challenges of building large-scale artificial intelligence systems and advancing trustworthy and reliable AI for
![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.
![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.
![Logo that reads U.S. Department of Energy INCITE Leadership Computing](/sites/default/files/styles/list_page_thumbnail/public/2023-11/incite_300_0.jpg?h=7a0c69fb&itok=F0mwavMd)
The Department of Energy’s Office of Science has allocated supercomputer access to a record-breaking 75 computational science projects for 2024 through its Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program. DOE is awarding 60% of the available time on the leadership-class supercomputers at DOE’s Argonne and Oak Ridge National Laboratories to accelerate discovery and innovation.
![ORNL scientists developed a method that improves the accuracy of the CRISPR Cas9 gene editing tool used to modify microbes for renewable fuels and chemicals production. This research draws on the lab’s expertise in quantum biology, artificial intelligence and synthetic biology. Credit: Philip Gray/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-11/CRISPR%20Quantum%20AI_2_23-G07105-DOE-BER-BESSD-comms-graphic-pcg_2.jpg?h=847b7ff0&itok=WD2dBsAC)
Scientists at ORNL used their expertise in quantum biology, artificial intelligence and bioengineering to improve how CRISPR Cas9 genome editing tools work on organisms like microbes that can be modified to produce renewable fuels and chemicals.