├── .gitignore ├── README.md ├── conda.yaml ├── config ├── count_nodes │ ├── dataset.yaml │ ├── full.yaml │ ├── minimal.yaml │ └── train.yaml ├── infection │ ├── datasets.yaml │ └── train.yaml └── solubility │ └── train.yaml ├── data └── delaney-processed.csv ├── models ├── infection │ ├── lr.001_nodes.1_count1_wd.0001_MPUKHT │ │ ├── events.out.tfevents.1555228025 │ │ ├── experiment.latest.yaml │ │ ├── model.latest.pt │ │ └── optimizer.latest.pt │ ├── lr.001_nodes.1_count1_wd0_QYNATD │ │ ├── events.out.tfevents.1555269841 │ │ ├── experiment.latest.yaml │ │ ├── model.latest.pt │ │ └── optimizer.latest.pt │ ├── max_bias │ │ ├── events.out.tfevents.1555604341 │ │ ├── experiment.latest.yaml │ │ ├── model.latest.pt │ │ └── optimizer.latest.pt │ ├── max_nobias │ │ ├── events.out.tfevents.1555604167 │ │ ├── experiment.latest.yaml │ │ ├── model.latest.pt │ │ └── optimizer.latest.pt │ ├── sum_bias │ │ ├── events.out.tfevents.1555603943 │ │ ├── experiment.latest.yaml │ │ ├── model.latest.pt │ │ └── optimizer.latest.pt │ └── sum_nobias │ │ ├── events.out.tfevents.1555603768 │ │ ├── experiment.latest.yaml │ │ ├── model.latest.pt │ │ └── optimizer.latest.pt └── solubility │ └── layers3_lr.01_biasyes_size64_wd.001_dryes_e50_sum_KCJGWG │ ├── events.out.tfevents.1555363822 │ ├── experiment.latest.yaml │ ├── model.latest.pt │ └── optimizer.latest.pt ├── notebooks ├── Hijacking-Autograd-for-LRP-Graph.ipynb ├── Hijacking-Autograd-for-LRP.ipynb ├── Infection-Explanation-BigGraph.ipynb ├── Infection-LRP-SimpleExamples.ipynb ├── LRP-index-scatter.ipynb ├── LRP-linear-ReLU.ipynb ├── NxGraphs.ipynb ├── Solubility-GraphFeatures.ipynb ├── Solubility-LRP.ipynb └── biggraph.pt ├── resources ├── sucrose-atoms.png ├── sucrose-bonds.png └── sucrose.png ├── scripts.sh ├── setup.py └── src ├── __init__.py ├── config.py ├── count_nodes ├── __init__.py ├── dataset.py ├── layout.py ├── networks.py ├── notes.md └── train.py ├── guidedbackprop ├── __init__.py ├── autograd_tricks.py └── graphs.py ├── infection ├── __init__.py ├── dataset.py ├── layout.py ├── networks.py ├── notes.md ├── predict.py └── train.py ├── relevance ├── __init__.py ├── autograd_tricks.py ├── graphs.py ├── oldies.py └── patch.py ├── relevance_regression.py ├── saver.py ├── solubility ├── __init__.py ├── dataset.py ├── layout.py ├── networks.py ├── notes.md ├── predict.py └── train.py ├── test_edge_linear.py ├── test_global_linear.py ├── test_node_linear.py ├── utils.py └── yaml_ext.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/baldassarreFe/graph-network-explainability/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/baldassarreFe/graph-network-explainability/HEAD/README.md -------------------------------------------------------------------------------- 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