MARLIN: De Novo Molecular Structure Elucidation from Tandem Mass Spectra without a Ground-Truth Formula
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. These uncharacterized metabolites and natural products are precisely the compounds that matter for drug discovery, biomarker research, and exposomics. Computational de novo structure elucidation could close this gap, but almost all state-of-the-art methods assume the ground-truth molecular formula is known, an oracle that does not exist for genuinely novel compounds and is itself predicted with substantial error. We present MARLIN, a de novo method that elucidates structures directly from a spectrum with no molecu...
| Authors | Xujun Che, Xiuxia Du, Depeng Xu |
|---|---|
| Primary category | cs.LG |
| Published | 6 July 2026 |
| Last updated at source | 6 July 2026 |
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