NSF awards $15 million to University of Illinois lab

The National Science Foundation (NSF) has renewed its commitment to advancing artificial intelligence tools in molecular science by awarding the Molecule Maker Lab Institute (MMLI) at the University of Illinois Urbana-Champaign $15 million for the next five years. The funding is intended to enhance ongoing efforts to develop AI-driven technologies aimed at accelerating the discovery, synthesis, and manufacturing of functional molecules with applications across medicine, energy, and industrial sectors.

The MMLI, established in 2020 as an NSF national AI Research Institute with an initial $20 million NSF grant, is led by Professor Huimin Zhao of the University of Illinois’ Department of Chemical and Biomolecular Engineering and include partners at Pennsylvania State University and the Georgia Institute of Technology. Since its inception, the institute has integrated AI into chemical synthesis and release of tools such as AlphaSynthesis, an AI-powered platform to support molecular design and synthesis using data from public databases and scientific literature.

Professor Zhao noted that functional molecules, such as drugs and industrial chemicals, are essential for tackling major societal challenges, yet their discovery and synthesis remain slow and costly. The MMLI believes artificial intelligence holds the key to overcoming these barriers. To date, MMLI’s efforts have resulted in 166 journal and conference publications, 11 patent disclosures (six of which have been licensed), and the establishment of two start-up companies focused on commercializing these innovations.

The renewed funding is intended to help facilitate the creation of AI tools. These include large language models tailored for modular chemistry, AI agents equipped with critical thinking capabilities, and generative AI models designed for catalyst discovery. Such tools are expected to expedite the design and synthesis of new molecules with beneficial properties for healthcare, energy solutions, and manufacturing.

The MMLI also serves as a multidisciplinary training environment, preparing scientists who blend expertise in AI, chemistry, and bioengineering. This approach aims not only to push the frontiers of research but also to nurture the future workforce needed to maintain progress in molecular innovation driven by AI.

Significant upgrades to the AlphaSynthesis platform highlight the institute’s ongoing evolution. New components like CLEAN (Contrastive Learning enabled Enzyme ANnotation), ChemScraper, Molli, as well as additions such as NovoStoic and Somn, exemplify the institute’s commitment to integrating advanced AI methodologies with chemical synthesis knowledge.

This renewed NSF support underscores the growing recognition of AI’s transformative potential in chemistry and molecular manufacturing. As Professor Zhao emphasized to the University of Illinois news bureau, the next phase of development promises to unlock rapid discovery pathways, ultimately resulting in molecules that offer substantial societal benefits.