BioinformaticsbioRxivPreprint
DEEPNET-LLM: Highly accurate structure prediction of unknown metabolites from mass spectra via their molecular neighborhoods
Alexey V Melnik, Andrew Mitchell Pusey Roberts, Alexander Semenov…·Alexander A Aksenov
DEEPNET-LLM predicts unknown metabolite structures from mass spectra by leveraging molecular neighborhoods, achieving high accuracy in de novo structure prediction.
DOI 10.64898/2026.10.28.762558