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

mzmine source code repository

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

A Task-Specific Transfer Learning Approach to Enhancing Small Molecule Retention Time Prediction with Limited Data

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

This package is a python warpper for CFM-ID

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

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

Python tool for generate fingerprints of a molecule

Tandem Mass Spectrum Prediction with Graph Transformers

Paired Mass Distance(PMD) analysis for GC/LC-MS based nontarget analysis

Large-scale tandem mass spectrum clustering using fast nearest neighbor searching.

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