3 papers
cs.LG2025
FraGNNet: A Deep Probabilistic Model for Tandem Mass Spectrum Prediction
Adamo Young, Fei Wang, David S Wishart +3
Compound identification from tandem mass spectrometry (MS/MS) data is a critical step in the analysis of complex mixtures. Typical solutions for the MS/MS spectrum to compound (MS2…
cs.LG2025
ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models
Adrian Mirza, Nawaf Alampara, Martiño RÃos-GarcÃa +12
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality da…
q-bio.QM2025
MassSpecGym: A benchmark for the discovery and identification of molecules
Roman Bushuiev, Anton Bushuiev, Niek F. de Jonge +27
The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is…