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v1.2.0

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@ddgunizar ddgunizar released this 01 Oct 21:04
· 14 commits to master since this release
c86c564
  • Changing cross-validation (CV) in VERIFY to LOOCV for datasets with less than 50 points
  • Changing MAPIE in PREDICT to LOOCV for datasets with less than 50 points
  • By default, RFECV uses LOOCV for small datasets and 5-fold CV for larger datasets
  • The external test set is chosen more evenly along the range of y values (not fully random)
  • Changing the format of the VERIFY plot, from donut to bar plots
  • Automatic KN data splitting for databases with less than 250 datapoints
  • Change CV_test from ShuffleSplit to Kfold
  • Predictions from CV are now represented in a graph and stored in a CSV
  • Changing the ROBERT score to depend more heavily on results from CV
  • Fixing auto_test (now it works as specified in the documentation)
  • Adding clas predictions to report PDF
  • Adding new pytests that cover the ROBERT score section from the report PDF
  • Adding the EVALUATE module to evaluate linear models with user-defined descriptors and partitions
  • Adding Pearson heatmap in PREDICT for the two models, with individual variable correlation analysis
  • Adding y-distribution graphs and analysis of uniformity
  • Major changes to the report PDF file to include sections rather than modules
  • Improving explanation of the ROBERT score on Read The Docs
  • Printing coefficients in MVL models inside PREDICT.dat
  • Fixing bug in RFECV for classification problems, now it uses RandomForestClassifier()
  • Automatic recognition of classification problems