BioinformaticsbioRxivPreprint
Learning interpretable structural similarity from tandem mass spectra for small molecule analog discovery
Juan Sebastian Piedrahita Giraldo, Katyeny Manuela da Silva, Mohammad Reza Zare Shahneh…·Wout Bittremieux
This paper introduces SIMBA, a transformer-based model that learns interpretable structural similarity from tandem mass spectra to improve small molecule analog discovery.
DOI 10.64898/2026.06.17.733050