0.2.0

This release expands the functionalities of MS2DeepScore. Most important is the option to use Monte-Carlo Dropout for uncertainty evaluation of the predicted spectral similarity scores.

Added

• MS2DeepScoreMonteCarlo Monte-Carlo dropout based ensembling do obtain mean/median score and STD #65
• choice between median (default) and mean ensemble score which come with IQR and STD as uncertainty measures #86
• dropout_in_first_layer option for SiameseModel (default is False) #86
• use_fixed_set option for data generators to create deterministic training/testing data with fixed random seed #73

Changed

• small update of create_histograms_plot to make the plot prettier/better to read #85

Fixed

• solved minor unclarity with the pair selection for non-available reference scores #79
• solved minor unclarity with the addition of noise peaks during data augmentation #78