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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 conducted microbial DNA sampling at a Yellowstone National Park hot spring for a study sponsored by DOE’s Biological and Environmental Research program, the National Science Foundation and NASA. Credit: Mircea Podar/ORNL, U.S. Dept. of Energy

Oak Ridge National Laboratory scientists studied hot springs on different continents and found similarities in how some microbes adapted despite their geographic diversity.

Jerry Parks leads the Molecular Biophysics group at ORNL, leveraging his expertise in computational chemistry and bioinformatics to unlock the inner workings of proteins—molecules that govern cellular structure and function and are essential to life. Credit: Genevieve Martin, ORNL/U.S. Dept. of Energy

When reading the novel Jurassic Park as a teenager, Jerry Parks found the passages about gene sequencing and supercomputers fascinating, but never imagined he might someday pursue such futuristic-sounding science.

ORNL scientists mutated amino acids in a receptor protein, shown in green, which diminished interaction with the SARS-CoV-2 virus spike protein, shown in red. Mutating the receptor protein hampered the virus’s ability to infect host cells. Credit: ORNL, U.S. Dept. of Energy

Oak Ridge National Laboratory scientists exploring bioenergy plant genetics have made a surprising discovery: a protein domain that could lead to new COVID-19 treatments.