Commit [fceaa9] main

Initial commit

Amanda-D Amanda-D 2025-04-19

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added .gitignore
added LICENCE
added README.md
added example.py
added gnn/__init__.py
added gnn/aggregation_mpnn.py
added gnn/aggregation_mpnn_implementations.py
added gnn/emn.py
added gnn/emn_implementations.py
added gnn/graph_features.py
added gnn/modules.py
added gnn/molgraph_data.py
added gnn/summation_mpnn.py
added gnn/summation_mpnn_implementations.py
added losses.py
added predict.py
added tests/__init__.py
added tests/gnn_test_case.py
added tests/test_example.py
added tests/test_implementations.py
added toydata/piece-of-esol.csv.gz
added toydata/piece-of-tox21-test.csv.gz
added toydata/piece-of-tox21-train-for-prediction.csv.gz
added toydata/piece-of-tox21-train.csv.gz
added toydata/piece-of-tox21-valid.csv.gz
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example.py Diff Switch to unified view
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gnn/__init__.py Diff Switch to unified view
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gnn/aggregation_mpnn.py Diff Switch to unified view
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gnn/aggregation_mpnn_implementations.py Diff Switch to unified view
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gnn/emn.py Diff Switch to unified view
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gnn/emn_implementations.py Diff Switch to unified view
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gnn/graph_features.py Diff Switch to unified view
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gnn/modules.py Diff Switch to unified view
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gnn/molgraph_data.py Diff Switch to unified view
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gnn/summation_mpnn.py Diff Switch to unified view
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gnn/summation_mpnn_implementations.py Diff Switch to unified view
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losses.py Diff Switch to unified view
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predict.py Diff Switch to unified view
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tests/__init__.py Diff Switch to unified view
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tests/gnn_test_case.py Diff Switch to unified view
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tests/test_example.py Diff Switch to unified view
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tests/test_implementations.py Diff Switch to unified view
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toydata/piece-of-esol.csv.gz
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toydata/piece-of-tox21-test.csv.gz
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toydata/piece-of-tox21-train.csv.gz
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toydata/piece-of-tox21-valid.csv.gz
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