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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…