SpectraExpert: Expert-Like Reasoning Agent for Spectrum-Based Molecular Identification
Published in Submitted to ICDM 2026, 2026
Authors: Denghong Luan, Zaifan Lu, Wenjie Wang, Jun Jiang, Wei Hu.
Status: Submitted to ICDM 2026.
SpectraExpert combines domain-adapted Raman spectral retrieval with constrained large language model selection for molecular identification, with optional spectroscopic evidence. It evaluates retrieval, candidate selection, and evidence integration separately.
Recommended citation: Denghong Luan, Zaifan Lu, Wenjie Wang, Jun Jiang, Wei Hu. "SpectraExpert: Expert-Like Reasoning Agent for Spectrum-Based Molecular Identification." Submitted to ICDM 2026.