Jia-Hang Shen

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

AgentRetro is a framework integrating spectral domain generalization with Large Language Model (LLM) agents that consistently improves state-of-the-art baselines, and reveals that explicitly decoupling structural invariance from mechanistic adaptability is essential for overcoming the interference between conflicting d...