Predicting the Ultraviolet-Visible Spectrum of Organic Molecules (IMAGE)

DOE/Oak Ridge National Laboratory

Predicting the Ultraviolet-Visible Spectrum of Organic Molecules

Caption

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).

Credit

Image credit: Pilsun Yoo, Jason Smith/ORNL, U.S. DOE

Usage Restrictions

No restrictions.

License

Public Domain

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