├── .gitignore ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── bin ├── build.sh ├── cors-json-file.json ├── dl-doc.js └── watch-doc.sh ├── data ├── ArchitectureAggregation.json ├── ArchitectureMessagePassing.json ├── ArchitectureNDim.json ├── ArchitectureNLayers.json ├── BasicArchitectures.json ├── bibliography.bib ├── gnn_architectures.csv ├── graph-level │ ├── ZINC03313523_True_size21.json │ ├── ZINC19340867_False_size24.json │ ├── ZINC20717610_True_size23.json │ ├── ZINC21356874_True_size18.json │ ├── ZINC31829493_True_size13.json │ ├── ZINC39079287_False_size10.json │ ├── ZINC40617356_True_size24.json │ ├── ZINC57676834_False_size23.json │ ├── ZINC60910199_True_size20.json │ ├── ZINC63583009_False_size25.json │ ├── ZINC64721076_True_size25.json │ ├── ZINC65550950_False_size16.json │ ├── ZINC71907647_False_size23.json │ ├── ZINC73637046_True_size20.json │ ├── ZINC74251605_False_size22.json │ ├── ZINC79915347_False_size21.json │ ├── ZINC89092693_False_size22.json │ ├── ZINC90396255_True_size24.json │ ├── ZINC90464503_False_size24.json │ └── ZINC91366060_False_size16.json ├── graph.json ├── model_performance.json ├── pca.json └── x-to-graph │ ├── caffeine.json │ ├── caffeine.png │ ├── citronellal.json │ ├── citronellal.png │ ├── futbol.json │ ├── futbol.png │ ├── karate.json │ ├── karate.png │ ├── othello.json │ └── othello.png ├── images ├── Overall.png ├── arch_gcn.png ├── arch_gcn_edges.png ├── arch_graphnet.png ├── arch_graphnets.png ├── arch_independent.png ├── arch_mpnn.png ├── arch_subgraphs.png ├── arch_weave.png ├── attention.png ├── directed_undirected.png ├── directed_undirected_full.png ├── edge_classification │ ├── karate_kid_graph.png │ ├── karate_kid_raw_img.jpg │ ├── karate_kid_raw_img_segmentation.png │ └── merged.png ├── edge_level.png ├── edges_level_diagram.png ├── graph-permute.png ├── graph_conditioning.png ├── graph_description.png ├── graph_independent.png ├── graph_level_diagram.png ├── graph_w_embs.png ├── graph_xai.png ├── image1.png ├── image2.png ├── image3.png ├── image4.png ├── image5.png ├── image6.png ├── image7.png ├── image8.png ├── multigraphs.png ├── node_level_diagram.png ├── othello1.png ├── othello2.png ├── pooling.png ├── prediction_edges_nodes.png ├── prediction_nodes_edges.png ├── prediction_nodes_edges_global.png ├── prediction_nodes_nodes.png ├── rnn.png ├── sampling.png ├── share.png ├── table.png ├── thumbnail.jpg ├── thumbnail.png └── vectorized_image.png ├── index.html ├── index.ts ├── package.json ├── postcss.config.js ├── public ├── ArchitectureAggregation.json ├── ArchitectureMessagePassing.json ├── ArchitectureNDim.json ├── ArchitectureNLayers.json ├── BasicArchitectures.json ├── Overall.e3af58ab.png ├── arch_gcn.40871750.png ├── arch_graphnet.b229be6d.png ├── arch_independent.0efb8ae7.png ├── arch_mpnn.a13c2294.png ├── arch_subgraphs.197f9b0e.png ├── arch_weave.352befc0.png ├── attention.3c55769d.png ├── bibliography.bib ├── directed_undirected.e4b1689d.png ├── edges_level_diagram.c40677db.png ├── gnn-playground.7fda89e6.css ├── gnn-playground.7fda89e6.css.map ├── gnn_architectures.csv ├── graph-description-embeddings.95e72025.css ├── graph-description-embeddings.95e72025.css.map ├── graph-description.c0d85959.css ├── graph-description.c0d85959.css.map ├── graph-level │ ├── ZINC03313523_True_size21.json │ ├── ZINC19340867_False_size24.json │ ├── ZINC20717610_True_size23.json │ ├── ZINC21356874_True_size18.json │ ├── ZINC31829493_True_size13.json │ ├── ZINC39079287_False_size10.json │ ├── ZINC40617356_True_size24.json │ ├── ZINC57676834_False_size23.json │ ├── ZINC60910199_True_size20.json │ ├── ZINC63583009_False_size25.json │ ├── ZINC64721076_True_size25.json │ ├── ZINC65550950_False_size16.json │ ├── ZINC71907647_False_size23.json │ ├── ZINC73637046_True_size20.json │ ├── ZINC74251605_False_size22.json │ ├── ZINC79915347_False_size21.json │ ├── ZINC89092693_False_size22.json │ ├── ZINC90396255_True_size24.json │ ├── ZINC90464503_False_size24.json │ └── ZINC91366060_False_size16.json ├── graph.json ├── graph_conditioning.3017e214.png ├── graph_xai.bce4532f.png ├── index.html ├── layerwise_trace.d38144f3.css ├── layerwise_trace.d38144f3.css.map ├── merged.0084f617.png ├── model_performance.json ├── mols-as-graph.f8d43714.css ├── mols-as-graph.f8d43714.css.map ├── multigraphs.1bb84306.png ├── othello1.246371ea.png ├── othello2.6897c848.png ├── pca-layers.889c7e67.css ├── pca-layers.889c7e67.css.map ├── pca.json ├── post--gnn-intro.77de5100.js ├── post--gnn-intro.77de5100.js.map ├── prediction_edges_nodes.e6796b8e.png ├── prediction_nodes_edges.26fadbcc.png ├── prediction_nodes_edges_global.7a535eb8.png ├── prediction_nodes_nodes.c2c8b4d0.png ├── sampling.968003b3.png ├── share.png ├── shuffle-sm.e4a48acb.css ├── shuffle-sm.e4a48acb.css.map ├── shuffle.90a7da43.css ├── shuffle.90a7da43.css.map ├── style.e308ff8e.css ├── style.e308ff8e.css.map ├── table.0b6daf45.css ├── table.0b6daf45.css.map ├── text-as-graph.146f5ac8.css ├── text-as-graph.146f5ac8.css.map ├── thumbnail.jpg ├── thumbnail.png └── x-to-graph │ ├── caffeine.json │ ├── caffeine.png │ ├── citronellal.json │ ├── citronellal.png │ ├── futbol.json │ ├── futbol.png │ ├── karate.json │ ├── karate.png │ ├── othello.json │ └── othello.png ├── style.css ├── third_party └── swoopy-drag.js ├── utils.ts ├── visualizations ├── graph-description-embeddings.css ├── graph-description-embeddings.ts ├── graph-description.css ├── graph-description.ts ├── graph-level.js ├── graph-to-tensor.js ├── image-as-graph.js ├── layerwise_trace.css ├── layerwise_trace.ts ├── mols-as-graph.css ├── mols-as-graph.ts ├── node-level.js ├── node-step-small.js ├── node-step.js ├── pca-layers.css ├── pca-layers.ts ├── playground │ ├── featurization.ts │ ├── gnn-playground.css │ ├── graph.ts │ ├── index.ts │ ├── pca-layers.ts │ ├── tfjs-model.ts │ └── util.ts ├── pooling-table.js ├── shuffle-sm.css ├── shuffle-sm.js ├── shuffle.css ├── shuffle.ts ├── 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