uf3.regression.least_squares.dataframe_to_tuples

dataframe_to_tuples(df_features, n_elements=None, energy_key='energy')

Extract energy/force inputs/outputs from DataFrame.

Parameters

• df_features (pd.DataFrame) – dataframe with target vector (y) as the first column and feature vectors (x) as remaining columns.

• n_elements (int) – number of leading columns to consider for size normalization.

• energy_key (str) – key for energy samples, used to slice df_features into energies and forces for weight generation.

Returns

features for machine learning. y (np.ndarray): target vector. w (np.ndarray): weight vector for machine learning.

Return type

x (np.ndarray)