AI Institute for Molecular Discovery, Synthetic Strategy, and Manufacturing: Molecule Maker Lab Institute (MMLI)

About This Grant

Over nearly two centuries, molecular synthesis has transformed the world by creating new molecular entities that have improved quality of life around the globe. This enterprise currently requires access to highly sophisticated equipment and extensive training. Established in 2020, the NSF Molecule Maker Lab Institute (MMLI) is dedicated to developing AI tools, automated workflows, and educational resources for the next generation of molecular innovators that will accelerate molecular discovery and broaden access to the expertise and sophisticated mechanics of molecular synthesis. The second phase of the institute (MMLI 2.0) focuses on the development and application of new foundational AI methods and generative AI models for molecule discovery and synthesis, as well as the dissemination of these tools to a broad research community. Synergistically, these activities are advancing the frontiers of AI with data requirements unique to molecular synthesis. MMLI2.0 further seeks to train a next-generation workforce with a unique set of skills in AI, chemistry, and robotics. This new generation of molecule makers represents the vanguard of innovators who will enable more efficient manufacturing and discovery of molecules with important functions and broaden access to the small molecule making process, achieving a powerful impact on the U.S. research community. Functional molecules play a critical role in addressing many grand challenges facing society today. However, the process of discovering and manufacturing such molecules has remained slow, expensive, and highly specialist-dependent. To address this grand challenge, the second iteration of the Molecule Maker Lab Institute (MMLI) seeks to advance AI-driven approaches such as foundational AI agents, large language models, and generative AI methods to accelerate the discovery and synthesis of functional molecules required for societal advance. Building upon the successes of MMLI1.0, the second phase of the institute (MMLI2.0) is addressing predictive challenges in catalysis, drug design, and material discovery by integrating new AI methodologies within closed-loop experimentation platforms, emphasizing human-in-the-loop systems, and making progress towards fully autonomous molecular discovery. In parallel, the MMLI 2.0 seeks to enhance workforce development and expert training in this emerging field through their integrated MATRIX program and continues to engage industrial collaboration through their partnership program. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.