compatibility with chebai-graph and unifying the 3-level data handling #65
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added 6 commits
November 6, 2024 13:29
…dictions for gnn pretraining) in evaluation
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This PR introduces two changes needed to keep chebai-graph running:
evaluate_modelcan handle tensor-tuples as predictions and labels (instead of tensors). This is needed for GNN pretraining where atom and bond properties are predicted separately.processed_dir_mainwas only included for specific subclasses, but processing of atom / bond properties requires access to the data files on a general level. Now, all directories and file lists are defined in theXYBaseDataModule. This also resolves ChEBI datasets are missing raw data #59 (ChEBI now has raw data, the BCEWeighted uses the correct data file)