Talk Details - AI & Scientific Discovery Online Seminar

Lei Li

Associate Professor at CMU

2025-10-03 11:00 AM CT

Generative AI for Functional Protein Design

Generative AI is not only revolutionizing language processing but is also transforming scientific fields such as biology and chemistry, as exemplified by the 2024 Nobel Prize in Chemistry. In this talk, we explore three paradigms for functional protein design: sequence-based, geometry-based, and sequence/structure co-design. We introduce recent advanced generative AI models following these paradigms—IsEMPro, SurfPro, EnzyGen, and PPDiff—along with their sample-efficient learning methodologies. Additionally, we highlight four impactful applications: designing enzymes with biocatalytic functions, optimizing proteins for specific fitness goals, developing protein-protein binders, and creating antimicrobial peptides. We will also introduce InstructPro, a large protein model that follows instructions in human language and generates proteins binding to ligands. By emphasizing the powerful synergies between AI and molecular sciences, this talk seeks to inspire collaboration and drive advancements at the forefront of drug discovery, material innovation, and sustainable chemical manufacturing.