Implementation of the LC-MS²Struct model published in the manuscript "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.
Currently only one spanning tree is used for the MRF approximation during the training and for the prediction. Implement a averaged tree factor graph model, so that we can use more than one spanning tree for the marginals and MAP estimate.
Currently only one spanning tree is used for the MRF approximation during the training and for the prediction. Implement a averaged tree factor graph model, so that we can use more than one spanning tree for the marginals and MAP estimate.