Yonglan Liu

I’m a Computational Chemist, Computational Structural Biologist, and AI Scientist building physics-aware machine learning systems for drug discovery.

My work bridges molecular simulation and modern AI—combining docking, molecular dynamics, free-energy methods, and structural modeling with graph neural networks, equivariant architectures, and pretrained molecular models. I focus on translating noisy, real-world data into actionable design decisions through multimodal modeling and active learning.

I build production-grade discovery pipelines, not just models—systems that are reproducible, interpretable, and designed to work under the constraints of real medicinal chemistry programs.