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@mauvais2 mauvais2 released this 23 Feb 16:13
· 550 commits to master since this release
1.6.0
a319ccf
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Learn about vigilant mode.

Highlights

  • Minimal pip install requirements
    • Provide separate installations for different CPU/GPU runtimes (cpu, cuda, ROCm)

Python compatibility

Python 3.9.x

Documentation

  • Improved the AMPL README with better logic flow and topic grouping.
  • Enhanced the API documentation.
    • Removed private modules from the API list
    • Updated all Python code to PEP 257 / Google docstring convention for consistent formatting
      and so that all public modules and functions are included in API documentation.

Enhancements:

  • Provided Dockerfile for a local AMPL Docker image build.
  • Added a parameter to train a model in production mode, where all data are used to train model.
  • Added full support for all XGBoost model parameters, including in hyperopt searches.
  • Added split_strategy output column to compare_models.get_filesystem_perf_results.
  • Added script for patching model tarballs to point to local copy of training data (needed for AD computation).
  • Save the class_number parameter for multiclass classification models.
  • Added option to map SMILES strings to canonical tautomers in standardization functions rdkit_smiles_from_smiles and base_smiles_from_smiles.
  • Added model_file_reader module to simplify extraction of saved model metadata.
  • Added function to plot predicted vs actual responses with saved regression models.
  • Added module to plot nearest neighbor Tanimoto distance distributions between training and validation/test sets.
  • Added module to plot response value distributions for split subsets.
  • Updated diversity_plots to allow a user-specified color palette and increase the resolution of the figure

Bug Fixes:

  • Made get_featurized_data() check if all the smiles in a dataset are represented in the prefeaturized data
  • Fixed bug in setting response column weights to make it consistent across featurizers.
  • Fixed error handling in rdkit_easy.mol_to_html to return empty string rather than None.
  • Fixed the Tanimoto distance plot to reflect the nearest neighbor distance instead of all distances.
  • Fixed freq_table's handling of nans in selected columns
  • Fixed bug in setting response column weights to make it consistent across featurizers.
  • Fixed error handling in rdkit_easy.mol_to_html to return empty string rather than None.
  • Fixed bug in EmbeddingFeaturization where descriptors were not transformed before input to embedding model.
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