Focused Research Program Faculty Awarded NSF EAGER Grant


Organic materials that convert electricity into light are greener than the more common inorganic materials often used in light emitting diodes, or LEDs. But organic materials for large scale display and lighting applications are more challenging to develop due to the cost and energy required for their production. Artificial intelligence can help researchers design materials that can be synthesized more easily in large quantities, making this technology broadly accessible.

A group of faculty members from the Machine Learning for Chemistry & Materials Science Focused Research Program (FRP) were awarded a National Science Foundation Early-Concept Grants for Exploratory Research (NSF EAGER) to apply artificial intelligence (AI) to the design of organic semiconductors materials, or materials that can both conduct electricity and insulate at some level.

AI takes some of the guesswork out of molecular design and streamlines the development process. Algorithms can determine which molecules can be made and what reactions are necessary to synthesize them.  This enables chemists to run a bunch of high throughput experiments, analyze data, and predict what combinations of experimental reactions to try next to reach their desired product.

FRP members Aaron Beeler, Malika Jeffries-EL, and Eric Kolaczyk will lead a team of chemists and statisticians to create new blue light emitting materials. While there are a lot of stable materials that can produce red or green light, those that emit blue light are unstable and tend to degrade faster. These materials could help produce light emitting diodes, or LEDs. And the team hopes to create materials that will be more efficient than other semiconductors, leading to more sustainable lighting possibilities. “There are not enough complementary blue emitters,” said Jeffries-EL, “Hopefully with our techniques, we can streamline the creation of blue emitters and support an evolved technology.”

The Hariri Institute’s FRP catalyzed this transformative research project. “The FRP really facilitated this collaboration,” said Beeler. “Our ‘aha’ moment was when Aaron and I sat down with Malika and talked about her research…We realized they both were looking at molecular pair relationships and machine learning could help,” said Kolaczyk, Director of the Hariri Institute. The convergence of Beeler, Jeffries-EL, and Kolaczyk on a project at the intersection of artificial intelligence and materials science is exactly what the FRPs are meant to support — multidisciplinary research in computing and data science around areas of strategic importance and emerging opportunity.

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