modnet.featurizers.presets.matminer_2024_fast module¶

This submodule contains the Matminer2024FastFeaturizer class.

class modnet.featurizers.presets.matminer_2024_fast.Matminer2024FastFeaturizer(fast_oxid=True, continuous_only=True)¶

A set of efficient featurizers for features implemented in matminer at time of creation (matminer v0.9.2 from 2024).

Removes featurizers that are known to be slow (i.e., orders of magnitude more intensive to compute than the rest of the featurizers).

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).
continuous_only (bool) – Whether to keep only the features that are continuous with respect to the composition (only for composition featurizers). Discontinuous features may lead to discontinuities in the model predictions.

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.