mxtaltools.models.task_models.regression_models

class mxtaltools.models.task_models.regression_models.MoleculeScalarRegressor(config: Namespace, atom_features: list, molecule_features: list, node_standardization_tensor: Tensor | None = None, graph_standardization_tensor: Tensor | None = None, target_standardization_tensor: Tensor | None = None, seed: int = 0)[source]

Bases: BaseGraphModel

__init__(config: Namespace, atom_features: list, molecule_features: list, node_standardization_tensor: Tensor | None = None, graph_standardization_tensor: Tensor | None = None, target_standardization_tensor: Tensor | None = None, seed: int = 0)[source]: wrapper for molecule model, with appropriate I/O