k3-node 1.0.0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- k3_node/__init__.py +122 -0
- k3_node/applications/__init__.py +17 -0
- k3_node/applications/bio/__init__.py +21 -0
- k3_node/applications/chemistry/__init__.py +155 -0
- k3_node/applications/materials/__init__.py +127 -0
- k3_node/applications/materials/basis.py +449 -0
- k3_node/applications/materials/chgnet.py +360 -0
- k3_node/applications/materials/core.py +351 -0
- k3_node/applications/materials/grace.py +246 -0
- k3_node/applications/materials/io.py +230 -0
- k3_node/applications/materials/m3gnet.py +462 -0
- k3_node/applications/materials/megnet.py +395 -0
- k3_node/applications/materials/qet.py +220 -0
- k3_node/applications/materials/readout.py +235 -0
- k3_node/applications/materials/so3net.py +234 -0
- k3_node/applications/materials/tensornet.py +381 -0
- k3_node/applications/materials/test_materials.py +167 -0
- k3_node/applications/materials/wrappers.py +95 -0
- k3_node/data/__init__.py +47 -0
- k3_node/data/batch.py +102 -0
- k3_node/data/collate.py +282 -0
- k3_node/data/data.py +532 -0
- k3_node/data/database.py +154 -0
- k3_node/data/dataset.py +182 -0
- k3_node/data/download.py +49 -0
- k3_node/data/extract.py +45 -0
- k3_node/data/feature_store.py +70 -0
- k3_node/data/graph_store.py +92 -0
- k3_node/data/hetero_data.py +374 -0
- k3_node/data/hypergraph_data.py +59 -0
- k3_node/data/in_memory_dataset.py +177 -0
- k3_node/data/makedirs.py +7 -0
- k3_node/data/on_disk_dataset.py +77 -0
- k3_node/data/separate.py +115 -0
- k3_node/data/storage.py +593 -0
- k3_node/data/temporal.py +154 -0
- k3_node/data/test_batch.py +67 -0
- k3_node/data/test_data.py +68 -0
- k3_node/data/test_dataset_and_stores.py +111 -0
- k3_node/data/test_hetero_data.py +33 -0
- k3_node/data/test_temporal_and_hyper.py +32 -0
- k3_node/data/view.py +43 -0
- k3_node/datasets/__init__.py +88 -0
- k3_node/datasets/actor.py +101 -0
- k3_node/datasets/airports.py +84 -0
- k3_node/datasets/amazon.py +66 -0
- k3_node/datasets/ba2motif_dataset.py +73 -0
- k3_node/datasets/ba_shapes.py +81 -0
- k3_node/datasets/bitcoin_otc.py +77 -0
- k3_node/datasets/citation_full.py +81 -0
- k3_node/datasets/coauthor.py +66 -0
- k3_node/datasets/dblp.py +106 -0
- k3_node/datasets/digits.py +63 -0
- k3_node/datasets/email_eu_core.py +60 -0
- k3_node/datasets/entities.py +158 -0
- k3_node/datasets/explainer_dataset.py +101 -0
- k3_node/datasets/facebook.py +51 -0
- k3_node/datasets/fake.py +256 -0
- k3_node/datasets/freebase.py +90 -0
- k3_node/datasets/geometric_shapes.py +69 -0
- k3_node/datasets/github.py +51 -0
- k3_node/datasets/graph_generator/__init__.py +6 -0
- k3_node/datasets/graph_generator/ba_graph.py +20 -0
- k3_node/datasets/graph_generator/base.py +29 -0
- k3_node/datasets/graph_generator/er_graph.py +21 -0
- k3_node/datasets/icews.py +58 -0
- k3_node/datasets/imdb.py +96 -0
- k3_node/datasets/jodie.py +56 -0
- k3_node/datasets/karate.py +56 -0
- k3_node/datasets/lastfm_asia.py +51 -0
- k3_node/datasets/mesh_correspondence.py +50 -0
- k3_node/datasets/molecule_net.py +148 -0
- k3_node/datasets/motif_generator/__init__.py +7 -0
- k3_node/datasets/motif_generator/base.py +29 -0
- k3_node/datasets/motif_generator/custom.py +17 -0
- k3_node/datasets/motif_generator/cycle.py +25 -0
- k3_node/datasets/motif_generator/house.py +27 -0
- k3_node/datasets/movielens.py +55 -0
- k3_node/datasets/planetoid.py +137 -0
- k3_node/datasets/polblogs.py +63 -0
- k3_node/datasets/ppi.py +189 -0
- k3_node/datasets/qm7.py +65 -0
- k3_node/datasets/qm9.py +132 -0
- k3_node/datasets/reddit.py +121 -0
- k3_node/datasets/sbm_dataset.py +165 -0
- k3_node/datasets/seal.py +74 -0
- k3_node/datasets/shape_scenes.py +92 -0
- k3_node/datasets/test_datasets.py +322 -0
- k3_node/datasets/tu_dataset.py +131 -0
- k3_node/datasets/twitch.py +66 -0
- k3_node/datasets/webkb.py +102 -0
- k3_node/datasets/wikics.py +85 -0
- k3_node/datasets/word_net.py +184 -0
- k3_node/etl/__init__.py +37 -0
- k3_node/etl/encoders.py +248 -0
- k3_node/etl/graph_builders.py +270 -0
- k3_node/etl/relational_to_graph.py +201 -0
- k3_node/etl/table_to_graph.py +244 -0
- k3_node/etl/test_etl.py +318 -0
- k3_node/export/__init__.py +15 -0
- k3_node/export/cross_backend.py +172 -0
- k3_node/export/onnx_exporter.py +190 -0
- k3_node/export/runtime.py +254 -0
- k3_node/export/tensorrt_exporter.py +201 -0
- k3_node/export/test_export.py +337 -0
- k3_node/export/tflite_exporter.py +112 -0
- k3_node/hub/__init__.py +29 -0
- k3_node/hub/dataset_hub.py +242 -0
- k3_node/hub/hub_mixin.py +599 -0
- k3_node/hub/model_card.py +133 -0
- k3_node/hub/test_hub.py +419 -0
- k3_node/io/__init__.py +22 -0
- k3_node/io/fs.py +117 -0
- k3_node/io/npz.py +45 -0
- k3_node/io/off.py +29 -0
- k3_node/io/planetoid.py +98 -0
- k3_node/io/tu.py +137 -0
- k3_node/io/txt_array.py +58 -0
- k3_node/layers/__init__.py +14 -0
- k3_node/layers/aggr/__init__.py +70 -0
- k3_node/layers/aggr/attention.py +77 -0
- k3_node/layers/aggr/base.py +403 -0
- k3_node/layers/aggr/basic.py +412 -0
- k3_node/layers/aggr/deep_sets.py +65 -0
- k3_node/layers/aggr/deepsets.py +29 -0
- k3_node/layers/aggr/equilibrium.py +107 -0
- k3_node/layers/aggr/fused.py +43 -0
- k3_node/layers/aggr/gmt.py +89 -0
- k3_node/layers/aggr/gru.py +58 -0
- k3_node/layers/aggr/lcm.py +143 -0
- k3_node/layers/aggr/lstm.py +58 -0
- k3_node/layers/aggr/mlp.py +75 -0
- k3_node/layers/aggr/multi.py +154 -0
- k3_node/layers/aggr/patch_transformer.py +137 -0
- k3_node/layers/aggr/quantile.py +125 -0
- k3_node/layers/aggr/resolver.py +68 -0
- k3_node/layers/aggr/scaler.py +133 -0
- k3_node/layers/aggr/set2set.py +87 -0
- k3_node/layers/aggr/set_transformer.py +107 -0
- k3_node/layers/aggr/sort.py +68 -0
- k3_node/layers/aggr/test_aggr.py +337 -0
- k3_node/layers/aggr/utils.py +210 -0
- k3_node/layers/aggr/variance_preserving.py +54 -0
- k3_node/layers/attention/__init__.py +5 -0
- k3_node/layers/attention/pair_attention.py +448 -0
- k3_node/layers/attention/performer.py +187 -0
- k3_node/layers/attention/polynormer.py +160 -0
- k3_node/layers/attention/qformer.py +143 -0
- k3_node/layers/attention/sgformer.py +106 -0
- k3_node/layers/attention/test_attention.py +68 -0
- k3_node/layers/attention/test_pair_attention.py +91 -0
- k3_node/layers/conv/__init__.py +149 -0
- k3_node/layers/conv/agnn_conv.py +120 -0
- k3_node/layers/conv/antisymmetric_conv.py +94 -0
- k3_node/layers/conv/appnp.py +105 -0
- k3_node/layers/conv/appnp_conv.py +157 -0
- k3_node/layers/conv/arma_conv.py +231 -0
- k3_node/layers/conv/cg_conv.py +92 -0
- k3_node/layers/conv/cheb_conv.py +137 -0
- k3_node/layers/conv/cluster_gcn_conv.py +102 -0
- k3_node/layers/conv/conv.py +100 -0
- k3_node/layers/conv/crystal_conv.py +140 -0
- k3_node/layers/conv/cugraph.py +84 -0
- k3_node/layers/conv/diffusion_conv.py +144 -0
- k3_node/layers/conv/dir_gnn_conv.py +93 -0
- k3_node/layers/conv/dna_conv.py +192 -0
- k3_node/layers/conv/edge_conv.py +107 -0
- k3_node/layers/conv/eg_conv.py +155 -0
- k3_node/layers/conv/fa_conv.py +107 -0
- k3_node/layers/conv/feast_conv.py +126 -0
- k3_node/layers/conv/film_conv.py +143 -0
- k3_node/layers/conv/gat_conv.py +244 -0
- k3_node/layers/conv/gated_graph_conv.py +136 -0
- k3_node/layers/conv/gatv2_conv.py +205 -0
- k3_node/layers/conv/gcn.py +144 -0
- k3_node/layers/conv/gcn2_conv.py +126 -0
- k3_node/layers/conv/gcn_conv.py +135 -0
- k3_node/layers/conv/gen_conv.py +163 -0
- k3_node/layers/conv/general_conv.py +218 -0
- k3_node/layers/conv/gin_conv.py +218 -0
- k3_node/layers/conv/gmm_conv.py +172 -0
- k3_node/layers/conv/gps_conv.py +153 -0
- k3_node/layers/conv/graph_attention.py +262 -0
- k3_node/layers/conv/graph_conv.py +84 -0
- k3_node/layers/conv/gravnet_conv.py +93 -0
- k3_node/layers/conv/han_conv.py +175 -0
- k3_node/layers/conv/heat_conv.py +131 -0
- k3_node/layers/conv/hetero_conv.py +128 -0
- k3_node/layers/conv/hgt_conv.py +218 -0
- k3_node/layers/conv/hypergraph_conv.py +182 -0
- k3_node/layers/conv/le_conv.py +81 -0
- k3_node/layers/conv/lg_conv.py +58 -0
- k3_node/layers/conv/meshcnn_conv.py +84 -0
- k3_node/layers/conv/message_passing.py +451 -0
- k3_node/layers/conv/mf_conv.py +95 -0
- k3_node/layers/conv/mixhop_conv.py +108 -0
- k3_node/layers/conv/nn_conv.py +110 -0
- k3_node/layers/conv/pan_conv.py +100 -0
- k3_node/layers/conv/pdn_conv.py +109 -0
- k3_node/layers/conv/pna_conv.py +177 -0
- k3_node/layers/conv/point_conv.py +101 -0
- k3_node/layers/conv/point_gnn_conv.py +90 -0
- k3_node/layers/conv/point_transformer_conv.py +132 -0
- k3_node/layers/conv/ppf_conv.py +135 -0
- k3_node/layers/conv/ppnp.py +89 -0
- k3_node/layers/conv/res_gated_graph_conv.py +126 -0
- k3_node/layers/conv/rgat_conv.py +251 -0
- k3_node/layers/conv/rgcn_conv.py +321 -0
- k3_node/layers/conv/sage_conv.py +154 -0
- k3_node/layers/conv/sg_conv.py +96 -0
- k3_node/layers/conv/signed_conv.py +100 -0
- k3_node/layers/conv/simple_conv.py +75 -0
- k3_node/layers/conv/spline_conv.py +182 -0
- k3_node/layers/conv/ssg_conv.py +101 -0
- k3_node/layers/conv/supergat_conv.py +195 -0
- k3_node/layers/conv/tag_conv.py +98 -0
- k3_node/layers/conv/test_backend_consistency.py +164 -0
- k3_node/layers/conv/test_conv.py +176 -0
- k3_node/layers/conv/test_conv_pyg.py +566 -0
- k3_node/layers/conv/transformer_conv.py +168 -0
- k3_node/layers/conv/utils.py +403 -0
- k3_node/layers/conv/wl_conv.py +151 -0
- k3_node/layers/conv/x_conv.py +187 -0
- k3_node/layers/dense/__init__.py +40 -0
- k3_node/layers/dense/dense_gat_conv.py +149 -0
- k3_node/layers/dense/dense_gcn_conv.py +117 -0
- k3_node/layers/dense/dense_gin_conv.py +88 -0
- k3_node/layers/dense/dense_graph_conv.py +95 -0
- k3_node/layers/dense/dense_sage_conv.py +85 -0
- k3_node/layers/dense/diff_pool.py +76 -0
- k3_node/layers/dense/dmon_pool.py +223 -0
- k3_node/layers/dense/linear.py +327 -0
- k3_node/layers/dense/mincut_pool.py +92 -0
- k3_node/layers/dense/test_dense.py +377 -0
- k3_node/layers/functional/__init__.py +13 -0
- k3_node/layers/functional/bro.py +49 -0
- k3_node/layers/functional/edge_dropout.py +55 -0
- k3_node/layers/functional/gini.py +44 -0
- k3_node/layers/functional/test_functional.py +34 -0
- k3_node/layers/kge/__init__.py +17 -0
- k3_node/layers/kge/base.py +255 -0
- k3_node/layers/kge/complex.py +98 -0
- k3_node/layers/kge/distmult.py +79 -0
- k3_node/layers/kge/loader.py +50 -0
- k3_node/layers/kge/rotate.py +103 -0
- k3_node/layers/kge/test_kge.py +76 -0
- k3_node/layers/kge/transe.py +96 -0
- k3_node/layers/norm/__init__.py +23 -0
- k3_node/layers/norm/batch_norm.py +328 -0
- k3_node/layers/norm/diff_group_norm.py +141 -0
- k3_node/layers/norm/graph_norm.py +105 -0
- k3_node/layers/norm/graph_size_norm.py +57 -0
- k3_node/layers/norm/instance_norm.py +163 -0
- k3_node/layers/norm/layer_norm.py +245 -0
- k3_node/layers/norm/mean_subtraction_norm.py +57 -0
- k3_node/layers/norm/msg_norm.py +58 -0
- k3_node/layers/norm/pair_norm.py +94 -0
- k3_node/layers/norm/test_norm.py +275 -0
- k3_node/layers/pool/__init__.py +83 -0
- k3_node/layers/pool/approx_knn.py +101 -0
- k3_node/layers/pool/asap.py +173 -0
- k3_node/layers/pool/avg_pool.py +165 -0
- k3_node/layers/pool/cluster_pool.py +168 -0
- k3_node/layers/pool/connect/__init__.py +10 -0
- k3_node/layers/pool/connect/base.py +103 -0
- k3_node/layers/pool/connect/filter_edges.py +113 -0
- k3_node/layers/pool/consecutive.py +30 -0
- k3_node/layers/pool/decimation.py +48 -0
- k3_node/layers/pool/edge_pool.py +189 -0
- k3_node/layers/pool/glob.py +139 -0
- k3_node/layers/pool/graclus.py +66 -0
- k3_node/layers/pool/knn.py +253 -0
- k3_node/layers/pool/max_pool.py +159 -0
- k3_node/layers/pool/mem_pool.py +145 -0
- k3_node/layers/pool/pan_pool.py +144 -0
- k3_node/layers/pool/point_cloud.py +212 -0
- k3_node/layers/pool/pool.py +119 -0
- k3_node/layers/pool/sag_pool.py +174 -0
- k3_node/layers/pool/select/__init__.py +10 -0
- k3_node/layers/pool/select/base.py +112 -0
- k3_node/layers/pool/select/topk.py +206 -0
- k3_node/layers/pool/test_pool.py +456 -0
- k3_node/layers/pool/topk_pool.py +103 -0
- k3_node/layers/pool/voxel_grid.py +70 -0
- k3_node/layers/unpool/__init__.py +9 -0
- k3_node/layers/unpool/knn_interpolate.py +57 -0
- k3_node/layers/unpool/test_unpool.py +31 -0
- k3_node/loader/__init__.py +62 -0
- k3_node/loader/base.py +69 -0
- k3_node/loader/cache.py +68 -0
- k3_node/loader/cluster.py +127 -0
- k3_node/loader/data_list_loader.py +45 -0
- k3_node/loader/dataloader.py +117 -0
- k3_node/loader/dense_data_loader.py +62 -0
- k3_node/loader/dynamic_batch_sampler.py +93 -0
- k3_node/loader/graph_saint.py +188 -0
- k3_node/loader/hgt_loader.py +90 -0
- k3_node/loader/imbalanced_sampler.py +87 -0
- k3_node/loader/keras_dataset.py +334 -0
- k3_node/loader/link_loader.py +179 -0
- k3_node/loader/link_neighbor_loader.py +202 -0
- k3_node/loader/mixin.py +190 -0
- k3_node/loader/neighbor_loader.py +159 -0
- k3_node/loader/neighbor_sampler.py +167 -0
- k3_node/loader/node_loader.py +185 -0
- k3_node/loader/prefetch.py +115 -0
- k3_node/loader/random_node_loader.py +89 -0
- k3_node/loader/sampler_utils.py +499 -0
- k3_node/loader/shadow.py +115 -0
- k3_node/loader/temporal_dataloader.py +98 -0
- k3_node/loader/test_dataloader.py +113 -0
- k3_node/loader/test_keras_dataset.py +221 -0
- k3_node/loader/test_neighbor_loader.py +122 -0
- k3_node/loader/test_sampler_utils.py +82 -0
- k3_node/loader/test_samplers.py +96 -0
- k3_node/loader/test_subgraph_loaders.py +89 -0
- k3_node/loader/utils.py +232 -0
- k3_node/loader/zip_loader.py +88 -0
- k3_node/metrics.py +94 -0
- k3_node/models/__init__.py +424 -0
- k3_node/models/attentive_fp.py +232 -0
- k3_node/models/attract_repel.py +108 -0
- k3_node/models/autoencoder.py +318 -0
- k3_node/models/basic_gnn.py +443 -0
- k3_node/models/bio/__init__.py +4 -0
- k3_node/models/captum.py +52 -0
- k3_node/models/chemistry/__init__.py +4 -0
- k3_node/models/correct_and_smooth.py +146 -0
- k3_node/models/deep_graph_infomax.py +113 -0
- k3_node/models/deepgcn.py +121 -0
- k3_node/models/dimenet.py +737 -0
- k3_node/models/dimenet_utils.py +153 -0
- k3_node/models/gnnff.py +263 -0
- k3_node/models/gps_model.py +1122 -0
- k3_node/models/gpse.py +638 -0
- k3_node/models/graph_unet.py +199 -0
- k3_node/models/graphmae2.py +954 -0
- k3_node/models/graphormer.py +1258 -0
- k3_node/models/graphormer_3d.py +868 -0
- k3_node/models/grover.py +1066 -0
- k3_node/models/jumping_knowledge.py +200 -0
- k3_node/models/label_prop.py +110 -0
- k3_node/models/lightgcn.py +171 -0
- k3_node/models/linkx.py +181 -0
- k3_node/models/lpformer.py +404 -0
- k3_node/models/mask_label.py +114 -0
- k3_node/models/materials/__init__.py +33 -0
- k3_node/models/meta.py +133 -0
- k3_node/models/metapath2vec.py +234 -0
- k3_node/models/mlp.py +264 -0
- k3_node/models/mole_bert.py +379 -0
- k3_node/models/neural_fingerprint.py +95 -0
- k3_node/models/node2vec.py +213 -0
- k3_node/models/pmlp.py +157 -0
- k3_node/models/polynormer.py +229 -0
- k3_node/models/rect.py +93 -0
- k3_node/models/renet.py +221 -0
- k3_node/models/rev_gnn.py +128 -0
- k3_node/models/schnet.py +484 -0
- k3_node/models/sgformer.py +195 -0
- k3_node/models/signed_gcn.py +185 -0
- k3_node/models/test_attentive_fp.py +32 -0
- k3_node/models/test_attract_repel.py +33 -0
- k3_node/models/test_autoencoder.py +119 -0
- k3_node/models/test_basic_gnn.py +102 -0
- k3_node/models/test_correct_and_smooth.py +40 -0
- k3_node/models/test_deep_graph_infomax.py +68 -0
- k3_node/models/test_deepgcn.py +21 -0
- k3_node/models/test_dimenet.py +86 -0
- k3_node/models/test_domain_apis.py +138 -0
- k3_node/models/test_gnnff.py +24 -0
- k3_node/models/test_gps_model.py +271 -0
- k3_node/models/test_gpse.py +34 -0
- k3_node/models/test_graph_unet.py +26 -0
- k3_node/models/test_graphmae2.py +226 -0
- k3_node/models/test_graphormer.py +233 -0
- k3_node/models/test_graphormer3d.py +163 -0
- k3_node/models/test_grover.py +287 -0
- k3_node/models/test_jumping_knowledge.py +129 -0
- k3_node/models/test_label_prop.py +37 -0
- k3_node/models/test_lightgcn.py +38 -0
- k3_node/models/test_linkx.py +31 -0
- k3_node/models/test_lpformer.py +22 -0
- k3_node/models/test_mask_label.py +90 -0
- k3_node/models/test_meta.py +159 -0
- k3_node/models/test_metapath2vec.py +45 -0
- k3_node/models/test_mlp.py +62 -0
- k3_node/models/test_mole_bert.py +164 -0
- k3_node/models/test_neural_fingerprint.py +13 -0
- k3_node/models/test_node2vec.py +57 -0
- k3_node/models/test_pmlp.py +81 -0
- k3_node/models/test_polynormer.py +104 -0
- k3_node/models/test_rect.py +23 -0
- k3_node/models/test_renet.py +32 -0
- k3_node/models/test_rev_gnn.py +24 -0
- k3_node/models/test_schnet.py +43 -0
- k3_node/models/test_sgformer.py +48 -0
- k3_node/models/test_signed_gcn.py +28 -0
- k3_node/models/test_tgn.py +77 -0
- k3_node/models/test_unimol.py +179 -0
- k3_node/models/test_unimol2.py +114 -0
- k3_node/models/test_unimol_plus.py +131 -0
- k3_node/models/test_visnet.py +44 -0
- k3_node/models/tgn.py +382 -0
- k3_node/models/unimol.py +1156 -0
- k3_node/models/unimol2.py +616 -0
- k3_node/models/unimol_docking_v2.py +301 -0
- k3_node/models/unimol_plus.py +456 -0
- k3_node/models/utils.py +97 -0
- k3_node/models/visnet.py +759 -0
- k3_node/ops/__init__.py +4 -0
- k3_node/ops/conv.py +56 -0
- k3_node/ops/creation.py +43 -0
- k3_node/ops/graph.py +27 -0
- k3_node/ops/host.py +41 -0
- k3_node/ops/matmul.py +49 -0
- k3_node/ops/numpy.py +24 -0
- k3_node/ops/segment.py +54 -0
- k3_node/ops/sparse.py +51 -0
- k3_node/rag/__init__.py +49 -0
- k3_node/rag/encoders.py +312 -0
- k3_node/rag/pipeline.py +192 -0
- k3_node/rag/projector.py +184 -0
- k3_node/rag/subgraph.py +270 -0
- k3_node/rag/test_rag.py +347 -0
- k3_node/rag/verbalizer.py +162 -0
- k3_node/tasks/__init__.py +19 -0
- k3_node/tasks/backbone_resolver.py +125 -0
- k3_node/tasks/base.py +67 -0
- k3_node/tasks/graph_classification.py +270 -0
- k3_node/tasks/graph_regression.py +228 -0
- k3_node/tasks/link_prediction.py +306 -0
- k3_node/tasks/node_classification.py +194 -0
- k3_node/tasks/node_regression.py +138 -0
- k3_node/tasks/test_tasks.py +319 -0
- k3_node/test_docstring_examples.py +106 -0
- k3_node/test_training_forwarding.py +116 -0
- k3_node/training.py +115 -0
- k3_node/transforms/__init__.py +166 -0
- k3_node/transforms/base_transform.py +32 -0
- k3_node/transforms/compose.py +58 -0
- k3_node/transforms/general.py +676 -0
- k3_node/transforms/graph.py +1070 -0
- k3_node/transforms/spatial.py +797 -0
- k3_node/transforms/test_random_link_split.py +45 -0
- k3_node/transforms/test_spatial_transforms.py +65 -0
- k3_node/transforms/test_transforms.py +253 -0
- k3_node/transforms/utils.py +102 -0
- k3_node/utils/__init__.py +5 -0
- k3_node/utils/backend_import.py +12 -0
- k3_node/utils/graph.py +286 -0
- k3_node/utils/keras.py +94 -0
- k3_node/utils/random.py +103 -0
- k3_node/utils/smiles.py +235 -0
- k3_node-1.0.0.dist-info/METADATA +284 -0
- k3_node-1.0.0.dist-info/RECORD +459 -0
- k3_node-1.0.0.dist-info/WHEEL +5 -0
- k3_node-1.0.0.dist-info/licenses/LICENSE +21 -0
- k3_node-1.0.0.dist-info/top_level.txt +1 -0
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import math
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import numpy as np
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import pytest
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from keras import layers, ops, random, Sequential
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from k3_node.layers.dense import (
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Linear,
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HeteroLinear,
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HeteroDictLinear,
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DenseGCNConv,
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DenseGINConv,
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DenseGraphConv,
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DenseSAGEConv,
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DenseGATConv,
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dense_diff_pool,
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dense_mincut_pool,
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DMoNPooling,
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)
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@pytest.mark.parametrize('weight', ['glorot', 'kaiming_uniform', None])
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@pytest.mark.parametrize('bias', ['zeros', None])
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def test_linear(weight, bias):
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x = random.normal((3, 4, 16))
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lin = Linear(16, 32, weight_initializer=weight, bias_initializer=bias)
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assert str(lin) == 'Linear(16, 32, bias=True)'
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out = lin(x)
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assert ops.shape(out) == (3, 4, 32)
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@pytest.mark.parametrize('weight', ['glorot', 'kaiming_uniform', None])
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@pytest.mark.parametrize('bias', ['zeros', None])
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def test_lazy_linear(weight, bias):
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x = random.normal((3, 4, 16))
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lin = Linear(-1, 32, weight_initializer=weight, bias_initializer=bias)
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assert str(lin) == 'Linear(-1, 32, bias=True)'
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out = lin(x)
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assert ops.shape(out) == (3, 4, 32)
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assert str(lin) == 'Linear(16, 32, bias=True)'
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def test_hetero_linear_basic():
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x = random.normal((3, 16))
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type_vec = ops.convert_to_tensor(np.array([0, 1, 2], dtype=np.int32))
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lin = HeteroLinear(16, 32, num_types=3)
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assert str(lin) == 'HeteroLinear(16, 32, num_types=3, bias=True)'
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out = lin(x, type_vec)
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assert ops.shape(out) == (3, 32)
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def test_lazy_hetero_linear():
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x = random.normal((3, 16))
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type_vec = ops.convert_to_tensor(np.array([0, 1, 2], dtype=np.int32))
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lin = HeteroLinear(-1, 32, num_types=3)
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assert str(lin) == 'HeteroLinear(-1, 32, num_types=3, bias=True)'
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out = lin(x, type_vec)
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assert ops.shape(out) == (3, 32)
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@pytest.mark.parametrize('bias', [True, False])
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def test_hetero_dict_linear(bias):
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x_dict = {
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'v': random.normal((3, 16)),
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'w': random.normal((2, 8)),
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}
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lin = HeteroDictLinear({'v': 16, 'w': 8}, 32, bias=bias)
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assert str(lin) == f"HeteroDictLinear({{'v': 16, 'w': 8}}, 32, bias={bias})"
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out_dict = lin(x_dict)
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assert len(out_dict) == 2
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assert ops.shape(out_dict['v']) == (3, 32)
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assert ops.shape(out_dict['w']) == (2, 32)
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x_dict2 = {
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'v': random.normal((3, 16)),
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'w': random.normal((2, 16)),
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}
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lin2 = HeteroDictLinear(16, 32, types=['v', 'w'], bias=bias)
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assert str(lin2) == f"HeteroDictLinear({{'v': 16, 'w': 16}}, 32, bias={bias})"
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out_dict2 = lin2(x_dict2)
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assert len(out_dict2) == 2
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assert ops.shape(out_dict2['v']) == (3, 32)
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assert ops.shape(out_dict2['w']) == (2, 32)
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def test_lazy_hetero_dict_linear():
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x_dict = {
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'v': random.normal((3, 16)),
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'w': random.normal((2, 8)),
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}
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lin = HeteroDictLinear(-1, 32, types=['v', 'w'])
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assert str(lin) == "HeteroDictLinear({'v': -1, 'w': -1}, 32, bias=True)"
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out_dict = lin(x_dict)
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assert len(out_dict) == 2
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assert ops.shape(out_dict['v']) == (3, 32)
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assert ops.shape(out_dict['w']) == (2, 32)
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def test_dense_gcn_conv():
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channels = 16
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conv = DenseGCNConv(channels, channels)
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assert str(conv) == 'DenseGCNConv(16, 16)'
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x = random.normal((2, 3, channels))
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adj = ops.convert_to_tensor(np.array([
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[
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[0.0, 1.0, 1.0],
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[1.0, 0.0, 1.0],
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[1.0, 1.0, 0.0],
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],
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[
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[0.0, 1.0, 0.0],
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[1.0, 0.0, 0.0],
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[0.0, 0.0, 0.0],
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],
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], dtype=np.float32))
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mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
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out = conv(x, adj, mask)
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assert ops.shape(out) == (2, 3, channels)
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assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
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def test_dense_gcn_conv_with_broadcasting():
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batch_size, num_nodes, channels = 8, 3, 16
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conv = DenseGCNConv(channels, channels)
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x = random.normal((batch_size, num_nodes, channels))
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adj = ops.convert_to_tensor(np.array([
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assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
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mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
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assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
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def test_dense_gin_conv():
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channels = 16
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nn = Sequential([
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layers.Dense(channels, activation='relu'),
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layers.Dense(channels),
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])
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dense_conv = DenseGINConv(nn)
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assert str(dense_conv) == f'DenseGINConv(nn={nn})'
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adj = ops.convert_to_tensor(np.array([
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mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
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out = dense_conv(x, adj, mask)
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assert ops.shape(out) == (2, 3, channels)
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assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
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def test_dense_gin_conv_with_broadcasting():
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batch_size, num_nodes, channels = 8, 3, 16
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nn = Sequential([
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layers.Dense(channels, activation='relu'),
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layers.Dense(channels),
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])
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conv = DenseGINConv(nn)
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x = random.normal((batch_size, num_nodes, channels))
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adj = ops.convert_to_tensor(np.array([
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assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
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mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
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assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
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@pytest.mark.parametrize('aggr', ['add', 'mean', 'max'])
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def test_dense_graph_conv(aggr):
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channels = 16
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conv = DenseGraphConv(channels, channels, aggr=aggr)
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assert str(conv) == 'DenseGraphConv(16, 16)'
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x = random.normal((2, 3, channels))
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adj = ops.convert_to_tensor(np.array([
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],
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], dtype=np.float32))
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mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
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out = conv(x, adj, mask)
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assert ops.shape(out) == (2, 3, channels)
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assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
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@pytest.mark.parametrize('aggr', ['add', 'mean', 'max'])
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def test_dense_graph_conv_with_broadcasting(aggr):
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batch_size, num_nodes, channels = 8, 3, 16
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conv = DenseGraphConv(channels, channels, aggr=aggr)
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x = random.normal((batch_size, num_nodes, channels))
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adj = ops.convert_to_tensor(np.array([
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[0.0, 1.0, 1.0],
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[1.0, 0.0, 1.0],
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[1.0, 1.0, 0.0],
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], dtype=np.float32))
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assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
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mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
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assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
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@pytest.mark.parametrize('normalize', [True, False])
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def test_dense_sage_conv(normalize):
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channels = 16
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conv = DenseSAGEConv(channels, channels, normalize=normalize)
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assert str(conv) == 'DenseSAGEConv(16, 16)'
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x = random.normal((2, 3, channels))
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adj = ops.convert_to_tensor(np.array([
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[
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[0.0, 1.0, 1.0],
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[1.0, 0.0, 1.0],
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[1.0, 1.0, 0.0],
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],
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[
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255
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[0.0, 1.0, 0.0],
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256
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[1.0, 0.0, 0.0],
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257
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[0.0, 0.0, 0.0],
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],
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], dtype=np.float32))
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mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
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+
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out = conv(x, adj, mask)
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assert ops.shape(out) == (2, 3, channels)
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assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
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+
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+
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+
def test_dense_sage_conv_with_broadcasting():
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+
batch_size, num_nodes, channels = 8, 3, 16
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+
conv = DenseSAGEConv(channels, channels)
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+
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x = random.normal((batch_size, num_nodes, channels))
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+
adj = ops.convert_to_tensor(np.array([
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[0.0, 1.0, 1.0],
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[1.0, 0.0, 1.0],
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[1.0, 1.0, 0.0],
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+
], dtype=np.float32))
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+
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+
assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
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+
mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
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+
assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
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281
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+
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+
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@pytest.mark.parametrize('heads', [1, 4])
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284
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+
@pytest.mark.parametrize('concat', [True, False])
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+
def test_dense_gat_conv(heads, concat):
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+
channels = 16
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287
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+
conv = DenseGATConv(channels, channels, heads=heads, concat=concat)
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288
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+
assert str(conv) == f'DenseGATConv(16, 16, heads={heads})'
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289
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+
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290
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+
x = random.normal((2, 3, channels))
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291
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+
adj = ops.convert_to_tensor(np.array([
|
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+
[
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293
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+
[0.0, 1.0, 0.0],
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294
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+
[1.0, 0.0, 1.0],
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295
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+
[0.0, 1.0, 0.0],
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296
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+
],
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297
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+
[
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298
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+
[0.0, 1.0, 0.0],
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299
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+
[1.0, 0.0, 0.0],
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300
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+
[0.0, 0.0, 0.0],
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301
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+
],
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302
|
+
], dtype=np.float32))
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+
mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
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304
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+
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305
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+
out = conv(x, adj, mask)
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|
306
|
+
out_dim = heads * channels if concat else channels
|
|
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+
assert ops.shape(out) == (2, 3, out_dim)
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308
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+
assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
|
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309
|
+
|
|
310
|
+
|
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311
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+
def test_dense_gat_conv_with_broadcasting():
|
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312
|
+
batch_size, num_nodes, channels = 8, 3, 16
|
|
313
|
+
conv = DenseGATConv(channels, channels, heads=4)
|
|
314
|
+
|
|
315
|
+
x = random.normal((batch_size, num_nodes, channels))
|
|
316
|
+
adj = ops.convert_to_tensor(np.array([
|
|
317
|
+
[0.0, 1.0, 1.0],
|
|
318
|
+
[1.0, 0.0, 1.0],
|
|
319
|
+
[1.0, 1.0, 0.0],
|
|
320
|
+
], dtype=np.float32))
|
|
321
|
+
|
|
322
|
+
assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, 64)
|
|
323
|
+
mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
|
|
324
|
+
assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, 64)
|
|
325
|
+
|
|
326
|
+
|
|
327
|
+
def test_dense_diff_pool():
|
|
328
|
+
batch_size, num_nodes, channels, num_clusters = (2, 20, 16, 10)
|
|
329
|
+
x = random.normal((batch_size, num_nodes, channels))
|
|
330
|
+
adj = ops.convert_to_tensor(np.random.rand(batch_size, num_nodes, num_nodes).astype(np.float32))
|
|
331
|
+
s = random.normal((batch_size, num_nodes, num_clusters))
|
|
332
|
+
mask = ops.convert_to_tensor(np.random.randint(0, 2, (batch_size, num_nodes), dtype=bool))
|
|
333
|
+
|
|
334
|
+
x_out, adj_out, link_loss, ent_loss = dense_diff_pool(x, adj, s, mask)
|
|
335
|
+
assert ops.shape(x_out) == (2, 10, 16)
|
|
336
|
+
assert ops.shape(adj_out) == (2, 10, 10)
|
|
337
|
+
assert float(ops.convert_to_numpy(link_loss)) >= 0
|
|
338
|
+
assert float(ops.convert_to_numpy(ent_loss)) >= 0
|
|
339
|
+
|
|
340
|
+
|
|
341
|
+
def test_dense_mincut_pool():
|
|
342
|
+
batch_size, num_nodes, channels, num_clusters = (2, 20, 16, 10)
|
|
343
|
+
x = random.normal((batch_size, num_nodes, channels))
|
|
344
|
+
adj = ops.ones((batch_size, num_nodes, num_nodes), dtype="float32")
|
|
345
|
+
s = random.normal((batch_size, num_nodes, num_clusters))
|
|
346
|
+
mask = ops.convert_to_tensor(np.random.randint(0, 2, (batch_size, num_nodes), dtype=bool))
|
|
347
|
+
|
|
348
|
+
x_out, adj_out, mincut_loss, ortho_loss = dense_mincut_pool(x, adj, s, mask)
|
|
349
|
+
assert ops.shape(x_out) == (2, 10, 16)
|
|
350
|
+
assert ops.shape(adj_out) == (2, 10, 10)
|
|
351
|
+
assert -1.0 <= float(ops.convert_to_numpy(mincut_loss)) <= 0.0
|
|
352
|
+
assert 0.0 <= float(ops.convert_to_numpy(ortho_loss)) <= 2.0
|
|
353
|
+
|
|
354
|
+
|
|
355
|
+
def test_dmon_pooling():
|
|
356
|
+
batch_size, num_nodes, channels, num_clusters = (2, 20, 16, 10)
|
|
357
|
+
x = random.normal((batch_size, num_nodes, channels))
|
|
358
|
+
adj = ops.ones((batch_size, num_nodes, num_nodes), dtype="float32")
|
|
359
|
+
mask = ops.convert_to_tensor(np.random.randint(0, 2, (batch_size, num_nodes), dtype=bool))
|
|
360
|
+
|
|
361
|
+
pool = DMoNPooling([channels, channels], num_clusters)
|
|
362
|
+
assert str(pool) == 'DMoNPooling(16, num_clusters=10)'
|
|
363
|
+
|
|
364
|
+
s, x_out, adj_out, spectral_loss, ortho_loss, cluster_loss = pool(x, adj, mask)
|
|
365
|
+
assert ops.shape(s) == (2, 20, 10)
|
|
366
|
+
assert ops.shape(x_out) == (2, 10, 16)
|
|
367
|
+
assert ops.shape(adj_out) == (2, 10, 10)
|
|
368
|
+
assert -1.0 <= float(ops.convert_to_numpy(spectral_loss)) <= 0.5
|
|
369
|
+
assert 0.0 <= float(ops.convert_to_numpy(ortho_loss)) <= math.sqrt(2) + 1e-4
|
|
370
|
+
assert 0.0 <= float(ops.convert_to_numpy(cluster_loss)) <= math.sqrt(num_clusters) - 1 + 1e-4
|
|
371
|
+
|
|
372
|
+
|
|
373
|
+
|
|
374
|
+
def test_dense_gat_conv_attention_vectors_initialized_independently():
|
|
375
|
+
conv = DenseGATConv(16, 8, heads=2)
|
|
376
|
+
conv(np.random.randn(1, 5, 16).astype("float32"), np.ones((1, 5, 5), dtype="float32"))
|
|
377
|
+
assert not np.allclose(ops.convert_to_numpy(conv.att_src), ops.convert_to_numpy(conv.att_dst))
|
|
@@ -0,0 +1,49 @@
|
|
|
1
|
+
from typing import Union
|
|
2
|
+
|
|
3
|
+
from keras import ops
|
|
4
|
+
|
|
5
|
+
|
|
6
|
+
def bro(x, batch, p: Union[int, float] = 2):
|
|
7
|
+
r"""The Batch Representation Orthogonality penalty from the `"Improving
|
|
8
|
+
Molecular Graph Neural Network Explainability with Orthonormalization
|
|
9
|
+
and Induced Sparsity" <https://arxiv.org/abs/2105.04854>`_ paper.
|
|
10
|
+
|
|
11
|
+
Computes a regularization for each graph representation in a mini-batch
|
|
12
|
+
according to
|
|
13
|
+
|
|
14
|
+
.. math::
|
|
15
|
+
\mathcal{L}_{\textrm{BRO}}^\mathrm{graph} =
|
|
16
|
+
|| \mathbf{HH}^T - \mathbf{I}||_p
|
|
17
|
+
|
|
18
|
+
and returns an average over all graphs in the batch.
|
|
19
|
+
|
|
20
|
+
Example:
|
|
21
|
+
```python
|
|
22
|
+
import numpy as np
|
|
23
|
+
from k3_node.layers import bro
|
|
24
|
+
|
|
25
|
+
x = np.random.rand(10, 8).astype("float32") # 10 nodes with 8 features each
|
|
26
|
+
batch = np.repeat([0, 1], 5) # nodes 0-4 belong to graph 0, nodes 5-9 to graph 1
|
|
27
|
+
|
|
28
|
+
loss = bro(x, batch) # Batch Representation Orthogonality penalty
|
|
29
|
+
print(tuple(loss.shape)) # (): a scalar
|
|
30
|
+
```
|
|
31
|
+
"""
|
|
32
|
+
batch_np = ops.convert_to_numpy(batch)
|
|
33
|
+
unique_ids = sorted(set(batch_np.tolist()))
|
|
34
|
+
|
|
35
|
+
total = 0.0
|
|
36
|
+
for graph_id in unique_ids:
|
|
37
|
+
mask = ops.equal(batch, graph_id)
|
|
38
|
+
where_mask = ops.where(mask)
|
|
39
|
+
idx = where_mask[0] if isinstance(where_mask, (list, tuple)) else where_mask
|
|
40
|
+
idx = ops.reshape(idx, (-1,))
|
|
41
|
+
|
|
42
|
+
x_g = ops.take(x, idx, axis=0)
|
|
43
|
+
n = ops.shape(x_g)[0]
|
|
44
|
+
eye = ops.eye(n, dtype=x_g.dtype)
|
|
45
|
+
diff = ops.matmul(x_g, ops.transpose(x_g)) - eye
|
|
46
|
+
|
|
47
|
+
total = total + ops.power(ops.sum(ops.power(ops.abs(diff), p)), 1.0 / p)
|
|
48
|
+
|
|
49
|
+
return total / len(unique_ids)
|
|
@@ -0,0 +1,55 @@
|
|
|
1
|
+
import keras
|
|
2
|
+
from keras import ops
|
|
3
|
+
|
|
4
|
+
|
|
5
|
+
class EdgeDropout(keras.layers.Layer):
|
|
6
|
+
r"""Randomly drops edges during training (DropEdge, `Rong et al., 2020
|
|
7
|
+
<https://arxiv.org/abs/1907.10903>`_), like PyG's ``dropout_edge``.
|
|
8
|
+
|
|
9
|
+
Instead of removing edges, which would change the number of edges in every step and cannot be
|
|
10
|
+
compiled (XLA / ``jax.jit``), it returns an edge weight of 0 for dropped edges and 1 for kept
|
|
11
|
+
ones. Pass it as ``edge_weight`` to layers that support edge weights (e.g. ``GCNConv``).
|
|
12
|
+
|
|
13
|
+
Args:
|
|
14
|
+
rate (float): Probability of dropping an edge. (default: ``0.5``)
|
|
15
|
+
force_undirected (bool): Drop both directions ``(i, j)`` and ``(j, i)`` of an edge together.
|
|
16
|
+
(default: :obj:`False`)
|
|
17
|
+
|
|
18
|
+
Example:
|
|
19
|
+
```python
|
|
20
|
+
import numpy as np
|
|
21
|
+
from keras import ops
|
|
22
|
+
from k3_node.layers import EdgeDropout
|
|
23
|
+
|
|
24
|
+
edge_index = np.random.randint(0, 10, size=(2, 30))
|
|
25
|
+
drop = EdgeDropout(rate=0.2, force_undirected=True)
|
|
26
|
+
edge_weight = drop(edge_index, training=True) # 0 for dropped edges, 1 for kept edges
|
|
27
|
+
print(tuple(edge_weight.shape)) # (30,)
|
|
28
|
+
print(float(ops.min(drop(edge_index)))) # 1.0: nothing is dropped at inference
|
|
29
|
+
```
|
|
30
|
+
"""
|
|
31
|
+
|
|
32
|
+
def __init__(self, rate: float = 0.5, force_undirected: bool = False, seed=None, **kwargs):
|
|
33
|
+
super().__init__(**kwargs)
|
|
34
|
+
self.rate = rate
|
|
35
|
+
self.force_undirected = force_undirected
|
|
36
|
+
self.seed_generator = keras.random.SeedGenerator(seed)
|
|
37
|
+
|
|
38
|
+
def call(self, edge_index, training=None):
|
|
39
|
+
edge_index = ops.cast(edge_index, "int32")
|
|
40
|
+
num_edges = ops.shape(edge_index)[1]
|
|
41
|
+
if not training or self.rate <= 0:
|
|
42
|
+
return ops.ones((num_edges,), dtype="float32")
|
|
43
|
+
if not self.force_undirected:
|
|
44
|
+
noise = keras.random.uniform((num_edges,), seed=self.seed_generator)
|
|
45
|
+
else:
|
|
46
|
+
# The same pseudo-random number for (i, j) and (j, i): hash the unordered node pair.
|
|
47
|
+
lo = ops.cast(ops.minimum(edge_index[0], edge_index[1]), "float32")
|
|
48
|
+
hi = ops.cast(ops.maximum(edge_index[0], edge_index[1]), "float32")
|
|
49
|
+
offset = keras.random.uniform((), seed=self.seed_generator) * 1000.0
|
|
50
|
+
h = ops.sin(lo * 12.9898 + hi * 78.233 + offset) * 43758.5453
|
|
51
|
+
noise = h - ops.floor(h)
|
|
52
|
+
return ops.cast(noise >= self.rate, "float32")
|
|
53
|
+
|
|
54
|
+
def get_config(self):
|
|
55
|
+
return {**super().get_config(), "rate": self.rate, "force_undirected": self.force_undirected}
|
|
@@ -0,0 +1,44 @@
|
|
|
1
|
+
from keras import ops
|
|
2
|
+
|
|
3
|
+
EPS = 1.1920929e-07 # float32 machine epsilon, matches torch.finfo().eps
|
|
4
|
+
|
|
5
|
+
|
|
6
|
+
def gini(w):
|
|
7
|
+
r"""The Gini coefficient from the `"Improving Molecular Graph Neural
|
|
8
|
+
Network Explainability with Orthonormalization and Induced Sparsity"
|
|
9
|
+
<https://arxiv.org/abs/2105.04854>`_ paper.
|
|
10
|
+
|
|
11
|
+
Computes a regularization penalty :math:`\in [0, 1]` for each row of a
|
|
12
|
+
matrix according to
|
|
13
|
+
|
|
14
|
+
.. math::
|
|
15
|
+
\mathcal{L}_\textrm{Gini}^i = \sum_j^n \sum_{j'}^n \frac{|w_{ij}
|
|
16
|
+
- w_{ij'}|}{2 (n^2 - n)\bar{w_i}}
|
|
17
|
+
|
|
18
|
+
and returns an average over all rows.
|
|
19
|
+
|
|
20
|
+
Args:
|
|
21
|
+
w: A two-dimensional tensor.
|
|
22
|
+
|
|
23
|
+
Example:
|
|
24
|
+
```python
|
|
25
|
+
import numpy as np
|
|
26
|
+
from k3_node.layers import gini
|
|
27
|
+
|
|
28
|
+
w = np.random.rand(16, 8).astype("float32") # e.g. a weight matrix
|
|
29
|
+
print(tuple(gini(w).shape)) # (): scalar sparsity measure
|
|
30
|
+
```
|
|
31
|
+
"""
|
|
32
|
+
num_rows = ops.shape(w)[0]
|
|
33
|
+
n = ops.shape(w)[-1]
|
|
34
|
+
|
|
35
|
+
total = 0.0
|
|
36
|
+
for i in range(num_rows):
|
|
37
|
+
row = ops.take(w, i, axis=0)
|
|
38
|
+
t = ops.tile(ops.reshape(row, (1, -1)), (n, 1))
|
|
39
|
+
u = ops.sum(ops.abs(t - ops.transpose(t))) / (
|
|
40
|
+
2 * (n**2 - n) * ops.mean(ops.abs(row)) + EPS
|
|
41
|
+
)
|
|
42
|
+
total = total + u
|
|
43
|
+
|
|
44
|
+
return total / num_rows
|
|
@@ -0,0 +1,34 @@
|
|
|
1
|
+
from keras import ops
|
|
2
|
+
|
|
3
|
+
from k3_node.layers.functional import bro, gini
|
|
4
|
+
|
|
5
|
+
|
|
6
|
+
def test_bro():
|
|
7
|
+
batch = ops.convert_to_tensor([0, 0, 0, 0, 1, 1, 1, 2, 2], dtype="int64")
|
|
8
|
+
|
|
9
|
+
g1 = ops.convert_to_tensor([
|
|
10
|
+
[0.2, 0.2, 0.2, 0.2],
|
|
11
|
+
[0.0, 0.2, 0.2, 0.2],
|
|
12
|
+
[0.2, 0.0, 0.2, 0.2],
|
|
13
|
+
[0.2, 0.2, 0.0, 0.2],
|
|
14
|
+
], dtype="float32")
|
|
15
|
+
g2 = ops.convert_to_tensor([
|
|
16
|
+
[0.2, 0.2, 0.2, 0.2],
|
|
17
|
+
[0.0, 0.2, 0.2, 0.2],
|
|
18
|
+
[0.2, 0.0, 0.2, 0.2],
|
|
19
|
+
], dtype="float32")
|
|
20
|
+
g3 = ops.convert_to_tensor([
|
|
21
|
+
[0.2, 0.2, 0.2, 0.2],
|
|
22
|
+
[0.2, 0.0, 0.2, 0.2],
|
|
23
|
+
], dtype="float32")
|
|
24
|
+
x = ops.concatenate([g1, g2, g3], axis=0)
|
|
25
|
+
|
|
26
|
+
out = bro(x, batch)
|
|
27
|
+
assert ops.shape(out) == ()
|
|
28
|
+
assert float(out) > 0.0
|
|
29
|
+
|
|
30
|
+
|
|
31
|
+
def test_gini():
|
|
32
|
+
w = ops.convert_to_tensor([[0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 1000.0]], dtype="float32")
|
|
33
|
+
out = gini(w)
|
|
34
|
+
assert abs(float(out) - 0.5) < 1e-5
|
|
@@ -0,0 +1,17 @@
|
|
|
1
|
+
r"""Knowledge Graph Embedding (KGE) package."""
|
|
2
|
+
|
|
3
|
+
from .base import KGEModel
|
|
4
|
+
from .transe import TransE
|
|
5
|
+
from .complex import ComplEx
|
|
6
|
+
from .distmult import DistMult
|
|
7
|
+
from .rotate import RotatE
|
|
8
|
+
from .loader import KGTripletLoader
|
|
9
|
+
|
|
10
|
+
__all__ = classes = [
|
|
11
|
+
"KGEModel",
|
|
12
|
+
"TransE",
|
|
13
|
+
"ComplEx",
|
|
14
|
+
"DistMult",
|
|
15
|
+
"RotatE",
|
|
16
|
+
"KGTripletLoader",
|
|
17
|
+
]
|