3 papers
cs.LG2026
MARLIN: De Novo Molecular Structure Elucidation from Tandem Mass Spectra without a Ground-Truth Formula
Xujun Che, Xiuxia Du, Depeng Xu
Untargeted tandem mass spectrometry (MS/MS) detects thousands of small molecules per biological sample, yet most go unidentified because they are absent from spectral libraries. Th…
cs.LG2026
Unlocking High-Fidelity Molecular Generation from Mass Spectra via Dual-Stream Line Graph Diffusion
Xujun Che, Xiuxia Du, Depeng Xu
De novo molecular generation from tandem mass spectra is a challenging inverse problem whose core difficulty lies in the circular dependency between atom-level and bond-level reaso…
q-bio.QM2026
Comparative Analysis of Formula and Structure Prediction from Tandem Mass Spectra
Xujun Che, Xiuxia Du, Depeng Xu
Liquid chromatography mass spectrometry (LC-MS)-based metabolomics and exposomics aim to measure detectable small molecules in biological samples. The results facilitate hypothesis…