Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)

MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)

Encoding MS/MS spectra using formula transformers for inferring molecular properties

MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS

Machine learning and molecular network-assisted screening reveals unknown compounds in the fentanyl family.

Oligomer-Finder is a program for seed molecule-guided oligomers screened and annotation for LC-MS data.