Skip to main content
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. 

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.

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.

A new nanoscience study led by an ORNL quantum researcher takes a big-picture look at how scientists study materials at the smallest scales. Credit: Getty Images

A new nanoscience study led by a researcher at ORNL takes a big-picture look at how scientists study materials at the smallest scales.

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.

CFM’s RISE open fan engine architecture. Image: GE Aerospace

To support the development of a revolutionary new open fan engine architecture for the future of flight, GE Aerospace has run simulations using the world’s fastest supercomputer capable of crunching data in excess of exascale speed, or more than a quintillion calculations per second.

: The summer school brought students and scientists of all career stages together to share research results and secrets to success in the field of quantum information science. Credit: Yuheng Chen/Purdue University

For the third year in a row, the Quantum Science Center held its signature workforce development event: a comprehensive summer school for students and early-career scientists designed to facilitate conversations and hands-on activities related to

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.”

This image depicts a visualization of an outflow of galactic wind at a single point in time using Cholla. Credit: Evan Schneider/University of Pittsburgh

A trio of new and improved cosmological simulation codes was unveiled in a series of presentations at the annual April Meeting of the American Physical Society in Minneapolis.