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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. 

A new method for analyzing climate models brings together information from various lines of evidence to represent Earth’s climate sensitivity. Credit: Jason Smith/ORNL, U.S. Dept. of Energy

Researchers from institutions including ORNL have created a new method for statistically analyzing climate models that projects future conditions with more fidelity.

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

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.

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.

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

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

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. 

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

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.

Researchers used the open-source Community Earth System Model to simulate the effects that extreme climatic conditions have on processes like land carbon storage. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Researchers from Oak Ridge National Laboratory and Northeastern University modeled how extreme conditions in a changing climate affect the land’s ability to absorb atmospheric carbon — a key process for mitigating human-caused emissions. They found that 88% of Earth’s regions could become carbon emitters by the end of the 21st century.