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1.6.1 Release

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@mauvais2 mauvais2 released this 28 Jun 00:25
· 232 commits to master since this release
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Highlights

  • Created a core tutorial series that represents the end-to-end modeling pipeline to build a machine learning model
  • Numerous improvements to visualizations in perf_plots module:
    • Modified all plots to use color vision deficiency (CVD) friendly colors
    • Added functions to visualize confusion matrices and model performance metrics
    • Improved layout of plots produced by plot_perf_vs_epoch and plot_pred_vs_actual and added parameter to control plot size
    • Reimplemented plot_prec_recall_curve to produce smoother curves.
  • Enhancements to multitask scaffold splitter: faster performance and optimization for response value distribution matching
  • Redesigned the AMPL readthedocs for easier end-user navigation.

Enhancements

  • Added ability to optimize multitask scaffold split for similarity of response value distributions across split subsets, using Wasserstein distance as dissimilarity metric; controlled by new parameter mtss_response_distr_weight. Improved performance of MTSS code to be much faster.
  • Added perf_plots functions plot_confusion_matrices, plot_model_metrics, get_metrics_from_model_pipeline and get_metrics_from_model_file to visualize and provide access to model performance metrics.
  • Modified plot_pred_vs_actual_from_file to make the output more consistent with plot_pred_from_actual; changed plot_pred_from_actual so that it accepts either a ModelPipeline or a model file path as its argument.
  • Reimplemented plot_prec_recall_curve with sklearn PrecisionRecallDisplay, with better handling of multitask models.

Bug Fixes

  • Fixed bug when number of scaffolds < number of superscaffolds requested
  • Fixed plot_pred_vs_actual_from_file so that it works on models trained with k-fold CV.
  • Fixed to exclude NaNs from % active calculation.