MAKING MOLECULES WILL NEVER BE THE SAME

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A powerful component to the research community, we're accelerating, advancing, and democratizing molecular innovation.

ABOUT THE INSTITUTE

The AI Institute for Molecular Discovery, Synthesis Strategy, and Manufacturing: Molecule Maker Lab Institute (NSF MMLI) is an interdisciplinary initiative with leaders in AI and organic synthesis intensively collaborating to create frontier AI tools, dynamic open access databases, and fast and broadly accessible small molecule manufacturing and discovery platforms. Advanced AI and machine learning (ML) methods enable the NSF MMLI to achieve AI-enabled synthesis planning, catalyst development, molecule manufacturing, and molecule discovery.

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NEWS & EVENTS

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October 15, 2026
CLEAN Database brings AI-predicted enzyme functions to 55 million proteins
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September 30, 2026
Future Scientists Navigate AI-Driven Research with MATRIX-Uni

How do we prepare the next generation of scientists to navigate research in the emerging AI landscape? MATRIX-Uni gives undergraduate fellows hands-on, interdisciplinary experience that helps them explore the possibilities of AI while developing the skills to wield it as a tool for scientific discovery.

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December 15, 2025
NSF-MMLI Co-PI, Prof. Heng Ji, elected as ACL Fellow

NSF-MMLI is proud to announce that Prof. Heng Ji, Professor of Computer Science at the University of Illinois Urbana-Champaign, has been honored as an ACL Fellow for 2025 by the Association for Computational Linguistics. This recognition celebrates her significant contributions to information extraction, multimodal and multilingual knowledge extraction, and AI for science.

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RESEARCH THRUSTS

THRUST 1

Development of Foundational AI Agents

THRUST 2

AI-Enabled Catalyst Discovery and Development

THRUST 3

Al-Enabled Drug Discovery and Development

THRUST 4

AI-Enabled Material Discovery and Development

BECOME AN INDUSTRY PARTNER

Join the NSF MMLI Industrial Partnership Program! The goal of this program is to provide the opportunity for a two-way exchange of information between the NSF MMLI and industry researchers. Benefits include close collaboration with NSF MMLI members, opportunities to give feedback on unpublished work, and more. We look forward to sharing tools and databases for more efficient synthesis and discovery of chemicals and materials for a wide range of applications.

WORKFORCE DEVELOPMENT

Are you a chemist interested to learn about AI? Or are you a computer scientist who wonders how to apply your tools to Chemistry? Reach out to us to discuss how you’d like to be a part of the MATRIX program!

Are you a high school teacher looking to incorporate chemistry + AI in your classroom or after school program? Check out our Education Tab if you’re interested to participate in our high school pilot program, and reach out to us for opportunities for field trip visits to the Polyprint Lab, Molecule Maker Lab, iBioFoundry, or visits from NSF MMLI to your classroom, or other partnership opportunities!

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Follow NSF MMLI on LinkedIn to learn about institute highlights!

Subscribe to NSF MMLI Youtube Channel for talks, tutorials and interviews!