19 citations · 43 across the 4 of their papers we have counts for
5 papers
ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models
Adrian Mirza, Nawaf Alampara, Martiño Ríos-García +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…
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…
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…
Unleashing the Strengths of Unlabeled Data in Pan-cancer Abdominal Organ Quantification: the FLARE22 Challenge
Jun Ma, Yao Zhang, Song Gu +26
Quantitative organ assessment is an essential step in automated abdominal disease diagnosis and treatment planning. Artificial intelligence (AI) has shown great potential to automa…
MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers
Adamo Young, Bo Wang, Hannes Röst
Tandem mass spectra capture fragmentation patterns that provide key structural information about a molecule. Although mass spectrometry is applied in many areas, the vast majority…