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Tutorials
Graph Generation
3D Graph Generation
Self-supervised Learning on Graphs
Explainability of GNNs
Deep Learning on 3D Graphs
ThreeDEvaluator
ThreeDEvaluator.eval()
Graph OOD (GOOD) datasets
Contributing
Evaluation interfaces under dig.threedgraph.evaluation.
dig.threedgraph.evaluation
Evaluator for the 3D datasets, including QM9, MD17. Metric is Mean Absolute Error.
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