Xiao Li

Mr. Xiao Li

orcid

Research Focus & Metrics

Academic Career Length

1Year (2026-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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7 May 2026 in Entropy
Verified
Journal Article
Open access
PDF file
XLXiao Li
Xiao Li
XWXun Wang
Xun Wang
ZLZhongming Liu
Zhongming Liu
Jin-Biao LiuJin-Biao Liu
Jin-Biao Liu
XHXin Huang
Xin Huang
Accurate matching between molecular structures and NMR spectra is an important task in automated structure elucidation. However, existing methods still face difficulties in jointly modeling multi-scale molecular topology and effectively exploiting the complementary information provided by paired 1H and 13C NMR spectra. To address these limitations, we propose SpecMol-MatchNet, a multimodal matching framework that integrates a hybrid molecular graph encoder, branch-specific spectral feature learning, and residual multimodal fusion. In the molecular branch, attention-based graph interaction is combined with multi-scale neighborhood aggregation to capture structural cues at different receptive fields. In the spectral branch, branch-specific attention enhancement and joint gating are introduced to better exploit the complementary characteristics of paired 1H and 13C spectra. The resulting molecular and spectral representations are integrated through a residual fusion module for final matching prediction. Experimental results on benchmark datasets demonstrate that SpecMol-MatchNet achieves consistently better overall performance than representative baseline methods.