Computational scientists generate molecular datasets at extreme scale
December 12, 2023
December 12, 2023
OAK RIDGE, Tennessee, Dec. 12 -- The U.S. Department of Energy's Oak Ridge National Laboratory issued the following news release:
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 Yoo, Jason Smith/ORNL, U.S. DOE
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 Yoo, Jason Smith/ORNL, U.S. DOE