Skip to content

Releases: matchms/ms2deepscore

0.2.2

19 Aug 12:45
07b5685
Compare
Choose a tag to compare

Minor changes only

Fixed

  • now compatible with new Tensorflow 2.6, also checked by additional CI runs for Tensorflow 2.4, 2.5 and 2.6 #92

0.2.1

20 Jul 10:55
abc663d
Compare
Choose a tag to compare

This release does not change any functionality, but improves speed of spectrum binning.

Changed

  • Speed improvement of spectrum binning step #90

0.2.0

12 Apr 11:16
Compare
Choose a tag to compare

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

0.1.3

09 Mar 11:19
Compare
Choose a tag to compare

This release is about expanding the possible architecture choices for SiameseModel.

Changed

  • Allow users to define L1 and L2 regularization of SiameseModel #67
  • Allow users to define number and size of SiameseModel #64

0.1.2

05 Mar 09:17
Compare
Choose a tag to compare

Only minor additions.

Added

  • create_confusion_matrix_plot in plotting #58

0.1.1

09 Feb 15:46
91d160e
Compare
Choose a tag to compare

Added

  • noise peak addition during training via data generators #55
  • L1 and L2 regularization for first dense layer #55

Changed

  • move vector calculation to separate calculate_vectors method #52

0.1.0

08 Feb 20:34
ff024f4
Compare
Choose a tag to compare

First working version of MS2DeepScore.