124 citations · 266 across the 8 of their papers we have counts for
4 papers · 1 filter
MIST-CF: Chemical formula inference from tandem mass spectra
Samuel Goldman, Jiayi Xin, Joules Provenzano +1
Chemical formula annotation for tandem mass spectrometry (MS/MS) data is the first step toward structurally elucidating unknown metabolites. While great strides have been made towa…
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Aik Rui Tan, Shingo Urata, Samuel Goldman +2
Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are…
Generating Molecular Fragmentation Graphs with Autoregressive Neural Networks
Samuel Goldman, Janet Li, Connor W. Coley
The accurate prediction of tandem mass spectra from molecular structures has the potential to unlock new metabolomic discoveries by augmenting the community's libraries of experime…
Prefix-Tree Decoding for Predicting Mass Spectra from Molecules
Samuel Goldman, John Bradshaw, Jiayi Xin +1
Computational predictions of mass spectra from molecules have enabled the discovery of clinically relevant metabolites. However, such predictive tools are still limited as they occ…