Author

Xiuxia Du

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Preprint Jul 2026

MARLIN: De Novo Molecular Structure Elucidation from Tandem Mass Spectra without a Ground-Truth Formula

On the NPLIB1 benchmark, MARLIN is the strongest method evaluated without a ground-truth formula across exact-match accuracy, structural distance, and fingerprint similarity, and it recovers the correct molecular formula as a byproduct about as often as a dedicated predictor without ever using one.

Xujun Che, Xiuxia Du, Depeng Xu · 0 citations