Center of Molecular Language Intelligence (CMLI) develops AI-powered and physics-based methods to predict molecular interactions, understand mechanisms of action, and accelerate therapeutic discovery.
Binding mode prediction, structure-based modeling, and virtual screening.
QM/MM simulations and covalent reaction modeling.
Structural datasets and AI model development.
We combine computational chemistry, structural biology, and machine learning to transform molecular data into actionable insight.
Founder, Center of Molecular Language Intelligence (CMLI)
Dr. Zhao is a computational drug discovery scientist with over 15 years of frontline experience in structural biology, computational chemistry, and AI-driven modeling. His work focuses on protein–ligand interactions, covalent inhibitor design, and mechanism-of-action studies using both physics-based methods (e.g., QM/MM) and machine learning approaches.
Scientific Inspiration and Mentor
The vision of CMLI is deeply inspired by the scientific leadership of Dr. Philip E. Bourne, a pioneer in computational biology and data science. His contributions to open science, structural bioinformatics, and interdisciplinary research have shaped modern approaches to biological discovery and continue to guide our mission to integrate data, computation, and real-world impact.
Charlottesville, Virginia
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