Author

Hanyu Gao

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#artificial intelligence Preprint Sep 2026

Learning Transferable Reaction Mechanisms from Visual Chemical Knowledge

This work introduces MechaVLM, a visual framework that combines transferable chemical representations with external mechanistic knowledge that establishes strong zero-shot mechanism prediction and generalizes beyond mechanism prediction to atom mapping and reaction center prediction.

Yu-Jian Yuan, Jia-Xin Xu, Xin-Ying Cai et al. · 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