dig.threedgraph.evaluation

Evaluation interfaces under dig.threedgraph.evaluation.

class ThreeDEvaluator

Evaluator for the 3D datasets, including QM9, MD17. Metric is Mean Absolute Error.

eval(input_dict)

Run evaluation.

Parameters

input_dict (dict) – A python dict with the following items: y_true and y_pred. y_true and y_pred need to be of the same type (either numpy.ndarray or torch.Tensor) and the same shape.

Return type

dict (a python dict with item mae)