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Graph Generation
Self-supervised Learning on Graphs
Explainability of GNNs
Deep Learning on 3D Graphs
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Evaluation interfaces under dig.threedgraph.evaluation.
dig.threedgraph.evaluation
ThreeDEvaluator
Evaluator for the 3D datasets, including QM9, MD17. Metric is Mean Absolute Error.
eval
Run evaluation.
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.
y_true
y_pred
dict (a python dict with item mae)
dict
mae