Jia-Hang Shen

AgentRetro: Agent-Enhanced Molecular Spectral Domain Generalization Framework for Retrosynthesis Prediction Under Mixed OOD Shifts

Retrosynthesis prediction is a cornerstone of drug discovery, enabling the synthesis of novel therapeutic candidates. However, current deep learning models falter when navigating the unexplored chemical space essential for innovation. In these realistic scenarios, models face a challenging mixed out-of-distribution (OO...