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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. 

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.

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.

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

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.

Two hybrid poplar plants, middle and right, engineered with the PtrXB38 hub gene exhibited a drastic increase in root and callus formation compared with a wild-type control plant, left. Credit: Tao Yao/ORNL, U.S. Dept. of Energy

Oak Ridge National Laboratory scientists identified a gene “hotspot” in the poplar tree that triggers dramatically increased root growth. The discovery supports development of better bioenergy crops and other plants that can thrive in difficult conditions while storing more carbon belowground.

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

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

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.

Clouds of gray smoke in the lower left are funneled northward from wildfires in Western Canada, reaching the edge of the sea ice covering the Arctic Ocean. A second path of thick smoke is visible at the top center of the image, emanating from wildfires in the boreal areas of Russia’s Far East, in this image captured on July 13, 2023. Credit: NASA MODIS

Wildfires have shaped the environment for millennia, but they are increasing in frequency, range and intensity in response to a hotter climate. The phenomenon is being incorporated into high-resolution simulations of the Earth’s climate by scientists at the Department of Energy’s Oak Ridge National Laboratory, with a mission to better understand and predict environmental change.

A new method to control quantum states in a material is shown. The electric field induces polarization switching of the ferroelectric substrate, resulting in different magnetic and topological states. Credit: Mina Yoon, Fernando Reboredo, Jacquelyn DeMink/ORNL, U.S. Dept. of Energy

An advance in a topological insulator material — whose interior behaves like an electrical insulator but whose surface behaves like a conductor — could revolutionize the fields of next-generation electronics and quantum computing, according to scientists at ORNL.

ORNL’s Debangshu Mukherjee was named an npj Computational Materials “Reviewer of the Year.”

ORNL’s Debangshu Mukherjee has been named an npj Computational Materials “Reviewer of the Year.”