The National Science Foundation has awarded a five-year $20 million grant to a multi-institutional team of researchers that includes five faculty members in the Department of Chemistry who are part of the newly-established NSF Artificial Intelligence Institute for Molecular Discovery, Synthetic Strategy and Manufacturing.

Chemical and biomolecular engineering professor Huimin Zhao, who is an affiliate faculty member in chemistry, is leading the Molecule Maker Lab Institute (or MMLI) with a team that includes chemistry professors Martin Burke, Scott Denmark, Christina White and affiliate faculty member Charles M. Schroeder.

The MMLI focuses on development of new AI-enabled tools, such as AlphaSynthesis, to accelerate automated chemical synthesis and advance the discovery and manufacture of novel materials and bioactive compounds. Researchers use the data generated from the analysis of these molecules to guide further development of synthesis planning and catalyst design tools using AI and machine learning. The institute also serves as a training ground for the next generation of scientists with combined expertise in AI, chemistry, and bioengineering.

“The MMLI is a first-of-its-kind research infrastructure that will have a powerful impact on the U.S. research community,” said Zhao. “This proposed infrastructure will respond to high-priority needs of communities seeking to 1) discover and optimize a wide range of molecular functions (Molecules), 2) harness the power of data to advance the science of molecular synthesis (Data), and 3) inspire a broad audience of scientists, teachers, students, and citizen scientists to participate in the process of molecular innovation (Open Door). The MMLI will revolutionize the way chemistry is taught and capture the imagination of a new generation of molecule makers.”

Denmark, Burke and White have leadership roles within the MMLI.

Denmark will lead Thrust 2 research in AI-enabled catalyst discovery. The main goal of Thrust 2 is to develop new AI algorithms or approaches to discover catalysts that are required to implement the synthetic routes designed by AlphaSynthesis.

Burke will lead Thrust 4 research in AlphaSynthesis enabled discovery of novel molecules and materials. The main goal of Thrust 4 is to develop new machine learning tools to guide the discovery of highly efficient and indefinitely stable organic photovoltaics via automated synthesis, manufacture, and testing at the device level.

And White is a member of the MMLI executive committee.

The entire multi-institutional team consists of researchers and collaborators from the Grainger College of Engineering, the College of Liberal Arts and Sciences, the Beckman Institute for Advanced Science and Technology, and the National Center for Supercomputing Applications at the University of Illinois Urbana-Champaign, and from University Laboratory High School, Ulsan National Institute of Science and Technology, Northwestern University, Penn State University, and Rochester Institute of Technology.

The MMLI is one of two artificial intelligence institutes being established at the University of Illinois, Urbana-Champaign. The NSF and the U.S. Department of Agriculture’s National Institute of Food and Agriculture have announced an investment of more than $140 million to establish seven artificial intelligence institutes in the U.S with two of the seven, including the MMLI, led by teams at the U. of I. Each of the new institutes will receive about $20 million over five years.

Enabled by sustained federal investment and channeled toward issues of national importance, continued advancement in AI research holds the potential for further economic impact and improvements in quality of life. With an investment of over $100 million over the next five years, NSF's AI Institutes represent the nation's most significant federal investment in AI research and workforce development to date. The investment in these NSF AI institutes is just the beginning, with more institute announcements anticipated in the coming years.

“Recognizing the critical role of AI, NSF is investing in collaborative research and education hubs, such as the NSF MMLI anchored at the Carl R. Woese Institute for Genomic Biology at the University of Illinois Urbana-Champaign, which will bring together academia, industry, and government to unearth profound discoveries and develop new capabilities advancing American competitiveness for decades to come,” said NSF Director Sethuraman Panchanathan. “Just as prior NSF investments enabled the breakthroughs that have given rise to today’s AI revolution, the awards being announced today will drive discovery and innovation that will sustain American leadership and competitiveness in AI for decades to come.”

“Over the past decade there have been major advances in both AI and automated chemical and biochemical synthesis, making the timing for the launch of the MMLI both judicious and urgent,” said Zhao. “Synergistically integrating these powerful disciplines now has the potential to dramatically accelerate and advance the manufacturing and discovery of molecules with important functions that address major unsolved problems in society. Not doing so would result in a major missed opportunity for the U.S. research community.”

To learn more about the MMLI visit https://moleculemaker.org.