Yong Liu

I am a Ph.D. student at Shanghai Jiao Tong University, working at the intersection of artificial intelligence, enzyme engineering, and computational drug discovery.

My research develops structure-aware learning systems and scientific agents that connect molecular representations with practical problems in biocatalysis, biosynthesis, and therapeutic discovery.

I focus on building models that are useful beyond benchmark performance: systems that can retrieve relevant enzymes, generate reaction-conditioned protein designs, reason over biosynthetic pathways, and support iterative scientific decision-making. A recurring theme in my work is to make molecular AI more grounded in structure, mechanism, and executable discovery workflows.

Across my recent work, I am interested in systems that reason across protein structures, reactions, and molecular transformations, turning those connections into practical workflows for biocatalysis, biosynthesis, and therapeutic target discovery.

Before beginning my Ph.D., I earned an M.S. from the Hong Kong University of Science and Technology and a B.A.Sc. from the Beijing Institute of Technology.

Outside academia, I spent nearly three years at Galixir, developing computational pipelines for virtual screening, molecular generation, and retrosynthesis.