Dong Xu

Research Interests

My research focuses on leveraging AI to transform traditional drug development—spanning molecular generation, interaction prediction, and synthetic‐feasibility assessment—to shift drug discovery from trial-and-error to precision design. Specifically, I pursue two main directions:

1. Target-driven Molecular Design via Generative Models

Use deep generative and optimization algorithms to rapidly explore high-potency, high-selectivity candidates for specific protein targets, improving design efficiency and hit rates.

2. AI-powered End-to-end Retrosynthesis with Explainability

Build a comprehensive retrosynthetic planning framework—from raw materials to final products—and integrate model architecture and decision-path visualization to enhance route transparency and reliability.