Author

Zheng Fang

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Preprint Aug 2026

Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples

UltraIR is introduced, a foundation model for IR spectroscopy with more than 100 million parameters that enables simulation-to-real transfer learning for chemical sensing and analysis from molecules to complex samples and outperforms conventional machine-learning and task-specific deep-learning baselines.

Yu-Sen Tan, Yixuan Chen, Zheng Fang 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