modnet.featurizers.presets.debreuck_2020 module

This submodule contains the DeBreuck2020Featurizer class.

class modnet.featurizers.presets.debreuck_2020.DeBreuck2020Featurizer(fast_oxid=False)

Bases: MODFeaturizer

Featurizer presets used for the paper

Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet, Pierre-Paul De Breuck, Geoffroy Hautier & Gian-Marco Rignanese npj Comp. Mat. 7(1) 1-8 (2021) 10.1038/s41524-021-00552-2

Uses most of the featurizers implemented by matminer at the time of writing with their default hyperparameters and presets.

Creates the featurizer and imports all featurizer functions.

Parameters:

fast_oxid (bool) – Whether to use the accelerated oxidation state parameters within pymatgen when constructing features that constrain oxidation states such that all sites with the same species in a structure will have the same oxidation state (recommended if featurizing any structure with large unit cells).

package_version_requirements = {'matminer': '==0.6.2'}

load_featurizers()

featurize_composition(df)

Applies the preset composition featurizers to the input dataframe, renames some fields and cleans the output dataframe.

featurize_structure(df)

Applies the preset structural featurizers to the input dataframe, renames some fields and cleans the output dataframe.

featurize_site(df)

Applies the preset site featurizers to the input dataframe, renames some fields and cleans the output dataframe.

class modnet.featurizers.presets.debreuck_2020.CompositionOnlyFeaturizer

Bases: DeBreuck2020Featurizer

This subclass simply disables structure and site-level features from the main DeBreuck2020Featurizer class.

Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet Pierre-Paul De Breuck, Geoffroy Hautier & Gian-Marco Rignanese npj Comp. Mat. 7(1) 1-8 (2021) 10.1038/s41524-021-00552-2

Uses most of the featurizers implemented by matminer at the time of writing with their default hyperparameters and presets.

Creates the featurizer and imports all featurizer functions.

Parameters:

fast_oxid – Whether to use the accelerated oxidation state parameters within pymatgen when constructing features that constrain oxidation states such that all sites with the same species in a structure will have the same oxidation state (recommended if featurizing any structure with large unit cells).