Author

Yu-Qiang Li

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#natural language process... Preprint Sep 2026

DianShi-RxnDB: A Large-Scale, Fine-Grained Organic Reaction Data Platform Built via a Fully Automated Pipeline for Researchers and AI Agents

High-quality structured organic reaction data are essential for developing artificial intelligence for chemistry (AI4Chem), yet much of this knowledge remains dispersed across patent text, images, and reaction schemes. We present DianShi-RxnDB, a large-scale, fine-grained organic reaction data platform built via a full...

Yu-Bin Wang, Xing-Jian Wei, Jiang Wu et al. · 0 citations

Preprint Aug 2026

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

Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to...

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