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, Dana Moradi, Elizabeth A Coler, Jennifer Goldstein, Bibhusha Ojha, Nathan J Swift, Suada Demirovic, Mark W Peczuh, Thomas D Horvath, Melinda A Engevik, Vladimir Boginski, Alexander A Aksenov
DEEPNET-LLM predicts unknown metabolite structures from mass spectra by leveraging molecular neighborhoods, achieving high accuracy in de novo structure prediction.
bioRxiv · Nov 3, 2026 · PreprintBioinformatics