Yanjun Li, Ph.D.

Yanjun Li is an Assistant Professor (AI Initiative) in the Department of Medicinal Chemistry at the College of Pharmacy, University of Florida. His research interests span the fields of deep learning, drug discovery, and precision medicine, with a particular emphasis on AI-driven drug discovery. Dr. Li’s work aims to develop innovative AI algorithms to tackle foundational life science challenges with broad scientific impacts and to optimize and automate real-world drug discovery and design pipelines.

Dr. Li earned his Ph.D. in computer science from the University of Florida and then worked as a Senior Research Scientist at the Institute of Deep Learning, Baidu Research USA in Sunnyvale, California. His passion for real-world drug discovery led him to join Calico Life Sciences, an Alphabet-founded research and development lab for human aging research, as a Machine Learning Scientist. In 2023, Dr. Li started his tenure-track Assistant Professorship in the Department of Medicinal Chemistry at the University of Florida, where he continues to pursue cutting-edge research in AI-driven drug discovery.

Dr. Li’s research focuses on AI-driven drug discovery and optimization, utilizing deep learning techniques to accelerate the discovery of novel functional molecules for improved human health outcomes. His current research interests include: (1) developing deep learning algorithms for the design of small molecules, peptides, antibodies, and domain proteins to expedite the drug design pipeline and lead to potential drug candidates; (2) predicting molecular interactions through domain-tailored deep learning methods and molecular dynamics simulations; (3) exploring molecular structure-property relationships to guide the structure-based drug design and optimization; (4) analyzing multi-omics data, electronic health records, and medical imaging data for drug repurposing and synergistic combinations with machine learning methods; (5) advancing the capacity of machines to understand the intricate language of chemistry with natural language processing.

Dr. Li’s laboratory fosters a culture of interdisciplinary and translational collaboration to cultivate a dynamic and distinctive working environment. The lab endeavors to advance the frontiers of AI-driven drug discovery while propelling the field of artificial intelligence towards real-world applications in the life sciences.