uf3.regression.least_squares.subset_prediction

subset_prediction(df: pandas.core.frame.DataFrame, model: uf3.regression.least_squares.WeightedLinearModel, subset_keys: Optional[Collection] = None, **kwargs) → Tuple[source]

Convenience function for optimization workflow. Read inputs/outputs from DataFrame and predict using fitted model.

Parameters

  • df (pd.DataFrame) – DataFrame of inputs/outputs.

  • model (WeightedLinearModel) – fitted model.

  • subset_keys (list) – list of keys to query from DataFrame.

Returns

target values for energies. p_e (np.ndarray): prediction values for forces. y_f (np.ndarray): target values for energies. p_f (np.ndarray): target values for forces.

Return type

y_e (np.ndarray)