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cs.LG2026
FACET: Feasibility-Automaton Complete Enumeration and Truncation-Free Scoring of Molecular Formulas from MS/MS
Xujun Che, Depeng Xu, Xiuxia Du
Determining the neutral molecular formula of a precursor ion from its tandem mass (MS/MS) spectrum is the first step in identifying an unknown small molecule. Existing methods trad…
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…