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@tjkessler tjkessler released this 14 Jul 23:05
· 128 commits to master since this release
2653cb2
  • ecnet.Server.remove_outliers and ecnet.tasks.remove_outliers have been removed
    • while detecting outliers may be beneficial in determining abnormalities in data, removing them entirely is likely not the right approach (in terms of fuel property prediction). Once a viable usage has been determined, outlier detection will be included.
  • Added the batch_size hyper-parameter, included in the default model configuration and hyper-parameter tuning process
    • Relevant unit tests updated
  • Any missing model configuration variables from config files generated with previous versions of ECNet will now be set to their default values
    • Additional unit tests added
  • Added option to convert SMILES to MDL during PaDEL-based database creation
    • Additional unit test added
  • Added PaDEL-generated databases for all properties
  • ecnet.tasks.limit_inputs.limit_rforest now relies on sklearn.ensemble.RandomForestRegressor as its only dependency
    • limit_rforest now returns list of parameter names/importances instead of a modified DataFrame
    • Server.limit_inputs also returns a list of parameter names/importances
    • Removed the ditto-lib dependency
  • Bug fixes:
    • Server._sets now loads when a PRJ file is opened via ecnet.Server
    • ecnet.utils.data_utils.DataFrame.set_inputs now immediately applies selected inputs to L/V/T sets
    • ParityPlot parity lines now scale to reflect data minimum/maximum
  • More robust unit tests for MultilayerPerceptron, database creation, input parameter limiting
  • All unit tests may now be run individually