UNIVERSITY PARK, Pa. — A multi-institute team was awarded a five-year, $20 million grant from the National Science Foundation (NSF) for the NSF Artificial Intelligence (AI) Institute for Molecular Discovery, Synthetic Strategy and Manufacturing (Molecule Maker Lab Institute or MMLI). The group consists of researchers and collaborators from Penn State, the University of Illinois Urbana-Champaign, University Laboratory High School, Northwestern University and Rochester Institute of Technology.

The group is led by Huimin Zhao, the Steven L. Miller Chair Professor of Chemical and Biomolecular Engineering at the University of Illinois, Urbana-Champaign. A founding member and part of the leadership team for the MMLI is Costas Maranas, Donald B. Broughton Professor of Chemical Engineering at Penn State. 

The MMLI focuses on development of new AI-enabled tools to accelerate automated chemical synthesis and advance the discovery and manufacturing 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.

“One of my roles in the MMLI will be development and application of pathway design tools for the production of new chemicals,” Maranas said. “This includes novel chemicals with an emphasis on materials for organic photovoltaics that can be used for more efficient solar energy capture and bioactive molecules as therapeutics.”

Photovoltaics are used for the conversion of light into electricity using semiconducting materials. Organic photovoltaics are used for the next generation of solar cells. An advantage of organic solar cells is they can be made with compounds that can be printed onto thin plastics, creating flexible solar cells that can be incorporated into more structures than traditional crystalline silicon solar cells. However, their widespread use relative to silicon-based photovoltaic solar cells is limited due to poor power conversion efficiency and apparent instability in sunlight. Maranas’ lab will be part of an effort to use AI tools to develop organic photovoltaics that are highly efficient and stable in sunlight.

“The efforts to be carried out at Penn State are founded on the thesis work of senior doctoral student Lin Wang, who will be joining Zymergen, a science and biological pathways innovation company, in late fall,” Maranas said.

Along with the potential benefits of Maranas’ work, other examples of societal benefits from MMLI include a more efficient way to manufacture large quantities of artemisinin, the most effective anti-malarial drug available today. Derived from extracts of the plant sweet wormwood, the global demand for artemisinin is on the rise and erratic supply from agriculture and alternate production methods such as chemical synthesis can have high-production costs. Using AI-enabled synthesis planning tools, MMLI researchers will work to develop a highly cost-effective synthetic route to manufacture this drug. 

In addition to the MMLI, the NSF is establishing five new AI institutes to accelerate research, expand America's workforce and transform society in the decades to come. 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 more than $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 $20 million investment in each of the five 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 (Aug. 26) will drive discovery and innovation that will sustain American leadership and competitiveness in AI for decades to come.”

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