Author

Hongxin Xiang

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Conference Open access Sep 2026

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...

Jia-Hang Shen, Hongxin Xiang, Yi-Ping Liu · Proceedings of the Thirty-Fi... · 0 citations

Jun 2026

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

Nuclear Magnetic Resonance spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise, so NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

Zheng Fang, Yang Chen, Yusen Tan et al. · arXiv.org · 0 citations