k3-node 1.0.0__py3-none-any.whl

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Files changed (459) hide show
  1. k3_node/__init__.py +122 -0
  2. k3_node/applications/__init__.py +17 -0
  3. k3_node/applications/bio/__init__.py +21 -0
  4. k3_node/applications/chemistry/__init__.py +155 -0
  5. k3_node/applications/materials/__init__.py +127 -0
  6. k3_node/applications/materials/basis.py +449 -0
  7. k3_node/applications/materials/chgnet.py +360 -0
  8. k3_node/applications/materials/core.py +351 -0
  9. k3_node/applications/materials/grace.py +246 -0
  10. k3_node/applications/materials/io.py +230 -0
  11. k3_node/applications/materials/m3gnet.py +462 -0
  12. k3_node/applications/materials/megnet.py +395 -0
  13. k3_node/applications/materials/qet.py +220 -0
  14. k3_node/applications/materials/readout.py +235 -0
  15. k3_node/applications/materials/so3net.py +234 -0
  16. k3_node/applications/materials/tensornet.py +381 -0
  17. k3_node/applications/materials/test_materials.py +167 -0
  18. k3_node/applications/materials/wrappers.py +95 -0
  19. k3_node/data/__init__.py +47 -0
  20. k3_node/data/batch.py +102 -0
  21. k3_node/data/collate.py +282 -0
  22. k3_node/data/data.py +532 -0
  23. k3_node/data/database.py +154 -0
  24. k3_node/data/dataset.py +182 -0
  25. k3_node/data/download.py +49 -0
  26. k3_node/data/extract.py +45 -0
  27. k3_node/data/feature_store.py +70 -0
  28. k3_node/data/graph_store.py +92 -0
  29. k3_node/data/hetero_data.py +374 -0
  30. k3_node/data/hypergraph_data.py +59 -0
  31. k3_node/data/in_memory_dataset.py +177 -0
  32. k3_node/data/makedirs.py +7 -0
  33. k3_node/data/on_disk_dataset.py +77 -0
  34. k3_node/data/separate.py +115 -0
  35. k3_node/data/storage.py +593 -0
  36. k3_node/data/temporal.py +154 -0
  37. k3_node/data/test_batch.py +67 -0
  38. k3_node/data/test_data.py +68 -0
  39. k3_node/data/test_dataset_and_stores.py +111 -0
  40. k3_node/data/test_hetero_data.py +33 -0
  41. k3_node/data/test_temporal_and_hyper.py +32 -0
  42. k3_node/data/view.py +43 -0
  43. k3_node/datasets/__init__.py +88 -0
  44. k3_node/datasets/actor.py +101 -0
  45. k3_node/datasets/airports.py +84 -0
  46. k3_node/datasets/amazon.py +66 -0
  47. k3_node/datasets/ba2motif_dataset.py +73 -0
  48. k3_node/datasets/ba_shapes.py +81 -0
  49. k3_node/datasets/bitcoin_otc.py +77 -0
  50. k3_node/datasets/citation_full.py +81 -0
  51. k3_node/datasets/coauthor.py +66 -0
  52. k3_node/datasets/dblp.py +106 -0
  53. k3_node/datasets/digits.py +63 -0
  54. k3_node/datasets/email_eu_core.py +60 -0
  55. k3_node/datasets/entities.py +158 -0
  56. k3_node/datasets/explainer_dataset.py +101 -0
  57. k3_node/datasets/facebook.py +51 -0
  58. k3_node/datasets/fake.py +256 -0
  59. k3_node/datasets/freebase.py +90 -0
  60. k3_node/datasets/geometric_shapes.py +69 -0
  61. k3_node/datasets/github.py +51 -0
  62. k3_node/datasets/graph_generator/__init__.py +6 -0
  63. k3_node/datasets/graph_generator/ba_graph.py +20 -0
  64. k3_node/datasets/graph_generator/base.py +29 -0
  65. k3_node/datasets/graph_generator/er_graph.py +21 -0
  66. k3_node/datasets/icews.py +58 -0
  67. k3_node/datasets/imdb.py +96 -0
  68. k3_node/datasets/jodie.py +56 -0
  69. k3_node/datasets/karate.py +56 -0
  70. k3_node/datasets/lastfm_asia.py +51 -0
  71. k3_node/datasets/mesh_correspondence.py +50 -0
  72. k3_node/datasets/molecule_net.py +148 -0
  73. k3_node/datasets/motif_generator/__init__.py +7 -0
  74. k3_node/datasets/motif_generator/base.py +29 -0
  75. k3_node/datasets/motif_generator/custom.py +17 -0
  76. k3_node/datasets/motif_generator/cycle.py +25 -0
  77. k3_node/datasets/motif_generator/house.py +27 -0
  78. k3_node/datasets/movielens.py +55 -0
  79. k3_node/datasets/planetoid.py +137 -0
  80. k3_node/datasets/polblogs.py +63 -0
  81. k3_node/datasets/ppi.py +189 -0
  82. k3_node/datasets/qm7.py +65 -0
  83. k3_node/datasets/qm9.py +132 -0
  84. k3_node/datasets/reddit.py +121 -0
  85. k3_node/datasets/sbm_dataset.py +165 -0
  86. k3_node/datasets/seal.py +74 -0
  87. k3_node/datasets/shape_scenes.py +92 -0
  88. k3_node/datasets/test_datasets.py +322 -0
  89. k3_node/datasets/tu_dataset.py +131 -0
  90. k3_node/datasets/twitch.py +66 -0
  91. k3_node/datasets/webkb.py +102 -0
  92. k3_node/datasets/wikics.py +85 -0
  93. k3_node/datasets/word_net.py +184 -0
  94. k3_node/etl/__init__.py +37 -0
  95. k3_node/etl/encoders.py +248 -0
  96. k3_node/etl/graph_builders.py +270 -0
  97. k3_node/etl/relational_to_graph.py +201 -0
  98. k3_node/etl/table_to_graph.py +244 -0
  99. k3_node/etl/test_etl.py +318 -0
  100. k3_node/export/__init__.py +15 -0
  101. k3_node/export/cross_backend.py +172 -0
  102. k3_node/export/onnx_exporter.py +190 -0
  103. k3_node/export/runtime.py +254 -0
  104. k3_node/export/tensorrt_exporter.py +201 -0
  105. k3_node/export/test_export.py +337 -0
  106. k3_node/export/tflite_exporter.py +112 -0
  107. k3_node/hub/__init__.py +29 -0
  108. k3_node/hub/dataset_hub.py +242 -0
  109. k3_node/hub/hub_mixin.py +599 -0
  110. k3_node/hub/model_card.py +133 -0
  111. k3_node/hub/test_hub.py +419 -0
  112. k3_node/io/__init__.py +22 -0
  113. k3_node/io/fs.py +117 -0
  114. k3_node/io/npz.py +45 -0
  115. k3_node/io/off.py +29 -0
  116. k3_node/io/planetoid.py +98 -0
  117. k3_node/io/tu.py +137 -0
  118. k3_node/io/txt_array.py +58 -0
  119. k3_node/layers/__init__.py +14 -0
  120. k3_node/layers/aggr/__init__.py +70 -0
  121. k3_node/layers/aggr/attention.py +77 -0
  122. k3_node/layers/aggr/base.py +403 -0
  123. k3_node/layers/aggr/basic.py +412 -0
  124. k3_node/layers/aggr/deep_sets.py +65 -0
  125. k3_node/layers/aggr/deepsets.py +29 -0
  126. k3_node/layers/aggr/equilibrium.py +107 -0
  127. k3_node/layers/aggr/fused.py +43 -0
  128. k3_node/layers/aggr/gmt.py +89 -0
  129. k3_node/layers/aggr/gru.py +58 -0
  130. k3_node/layers/aggr/lcm.py +143 -0
  131. k3_node/layers/aggr/lstm.py +58 -0
  132. k3_node/layers/aggr/mlp.py +75 -0
  133. k3_node/layers/aggr/multi.py +154 -0
  134. k3_node/layers/aggr/patch_transformer.py +137 -0
  135. k3_node/layers/aggr/quantile.py +125 -0
  136. k3_node/layers/aggr/resolver.py +68 -0
  137. k3_node/layers/aggr/scaler.py +133 -0
  138. k3_node/layers/aggr/set2set.py +87 -0
  139. k3_node/layers/aggr/set_transformer.py +107 -0
  140. k3_node/layers/aggr/sort.py +68 -0
  141. k3_node/layers/aggr/test_aggr.py +337 -0
  142. k3_node/layers/aggr/utils.py +210 -0
  143. k3_node/layers/aggr/variance_preserving.py +54 -0
  144. k3_node/layers/attention/__init__.py +5 -0
  145. k3_node/layers/attention/pair_attention.py +448 -0
  146. k3_node/layers/attention/performer.py +187 -0
  147. k3_node/layers/attention/polynormer.py +160 -0
  148. k3_node/layers/attention/qformer.py +143 -0
  149. k3_node/layers/attention/sgformer.py +106 -0
  150. k3_node/layers/attention/test_attention.py +68 -0
  151. k3_node/layers/attention/test_pair_attention.py +91 -0
  152. k3_node/layers/conv/__init__.py +149 -0
  153. k3_node/layers/conv/agnn_conv.py +120 -0
  154. k3_node/layers/conv/antisymmetric_conv.py +94 -0
  155. k3_node/layers/conv/appnp.py +105 -0
  156. k3_node/layers/conv/appnp_conv.py +157 -0
  157. k3_node/layers/conv/arma_conv.py +231 -0
  158. k3_node/layers/conv/cg_conv.py +92 -0
  159. k3_node/layers/conv/cheb_conv.py +137 -0
  160. k3_node/layers/conv/cluster_gcn_conv.py +102 -0
  161. k3_node/layers/conv/conv.py +100 -0
  162. k3_node/layers/conv/crystal_conv.py +140 -0
  163. k3_node/layers/conv/cugraph.py +84 -0
  164. k3_node/layers/conv/diffusion_conv.py +144 -0
  165. k3_node/layers/conv/dir_gnn_conv.py +93 -0
  166. k3_node/layers/conv/dna_conv.py +192 -0
  167. k3_node/layers/conv/edge_conv.py +107 -0
  168. k3_node/layers/conv/eg_conv.py +155 -0
  169. k3_node/layers/conv/fa_conv.py +107 -0
  170. k3_node/layers/conv/feast_conv.py +126 -0
  171. k3_node/layers/conv/film_conv.py +143 -0
  172. k3_node/layers/conv/gat_conv.py +244 -0
  173. k3_node/layers/conv/gated_graph_conv.py +136 -0
  174. k3_node/layers/conv/gatv2_conv.py +205 -0
  175. k3_node/layers/conv/gcn.py +144 -0
  176. k3_node/layers/conv/gcn2_conv.py +126 -0
  177. k3_node/layers/conv/gcn_conv.py +135 -0
  178. k3_node/layers/conv/gen_conv.py +163 -0
  179. k3_node/layers/conv/general_conv.py +218 -0
  180. k3_node/layers/conv/gin_conv.py +218 -0
  181. k3_node/layers/conv/gmm_conv.py +172 -0
  182. k3_node/layers/conv/gps_conv.py +153 -0
  183. k3_node/layers/conv/graph_attention.py +262 -0
  184. k3_node/layers/conv/graph_conv.py +84 -0
  185. k3_node/layers/conv/gravnet_conv.py +93 -0
  186. k3_node/layers/conv/han_conv.py +175 -0
  187. k3_node/layers/conv/heat_conv.py +131 -0
  188. k3_node/layers/conv/hetero_conv.py +128 -0
  189. k3_node/layers/conv/hgt_conv.py +218 -0
  190. k3_node/layers/conv/hypergraph_conv.py +182 -0
  191. k3_node/layers/conv/le_conv.py +81 -0
  192. k3_node/layers/conv/lg_conv.py +58 -0
  193. k3_node/layers/conv/meshcnn_conv.py +84 -0
  194. k3_node/layers/conv/message_passing.py +451 -0
  195. k3_node/layers/conv/mf_conv.py +95 -0
  196. k3_node/layers/conv/mixhop_conv.py +108 -0
  197. k3_node/layers/conv/nn_conv.py +110 -0
  198. k3_node/layers/conv/pan_conv.py +100 -0
  199. k3_node/layers/conv/pdn_conv.py +109 -0
  200. k3_node/layers/conv/pna_conv.py +177 -0
  201. k3_node/layers/conv/point_conv.py +101 -0
  202. k3_node/layers/conv/point_gnn_conv.py +90 -0
  203. k3_node/layers/conv/point_transformer_conv.py +132 -0
  204. k3_node/layers/conv/ppf_conv.py +135 -0
  205. k3_node/layers/conv/ppnp.py +89 -0
  206. k3_node/layers/conv/res_gated_graph_conv.py +126 -0
  207. k3_node/layers/conv/rgat_conv.py +251 -0
  208. k3_node/layers/conv/rgcn_conv.py +321 -0
  209. k3_node/layers/conv/sage_conv.py +154 -0
  210. k3_node/layers/conv/sg_conv.py +96 -0
  211. k3_node/layers/conv/signed_conv.py +100 -0
  212. k3_node/layers/conv/simple_conv.py +75 -0
  213. k3_node/layers/conv/spline_conv.py +182 -0
  214. k3_node/layers/conv/ssg_conv.py +101 -0
  215. k3_node/layers/conv/supergat_conv.py +195 -0
  216. k3_node/layers/conv/tag_conv.py +98 -0
  217. k3_node/layers/conv/test_backend_consistency.py +164 -0
  218. k3_node/layers/conv/test_conv.py +176 -0
  219. k3_node/layers/conv/test_conv_pyg.py +566 -0
  220. k3_node/layers/conv/transformer_conv.py +168 -0
  221. k3_node/layers/conv/utils.py +403 -0
  222. k3_node/layers/conv/wl_conv.py +151 -0
  223. k3_node/layers/conv/x_conv.py +187 -0
  224. k3_node/layers/dense/__init__.py +40 -0
  225. k3_node/layers/dense/dense_gat_conv.py +149 -0
  226. k3_node/layers/dense/dense_gcn_conv.py +117 -0
  227. k3_node/layers/dense/dense_gin_conv.py +88 -0
  228. k3_node/layers/dense/dense_graph_conv.py +95 -0
  229. k3_node/layers/dense/dense_sage_conv.py +85 -0
  230. k3_node/layers/dense/diff_pool.py +76 -0
  231. k3_node/layers/dense/dmon_pool.py +223 -0
  232. k3_node/layers/dense/linear.py +327 -0
  233. k3_node/layers/dense/mincut_pool.py +92 -0
  234. k3_node/layers/dense/test_dense.py +377 -0
  235. k3_node/layers/functional/__init__.py +13 -0
  236. k3_node/layers/functional/bro.py +49 -0
  237. k3_node/layers/functional/edge_dropout.py +55 -0
  238. k3_node/layers/functional/gini.py +44 -0
  239. k3_node/layers/functional/test_functional.py +34 -0
  240. k3_node/layers/kge/__init__.py +17 -0
  241. k3_node/layers/kge/base.py +255 -0
  242. k3_node/layers/kge/complex.py +98 -0
  243. k3_node/layers/kge/distmult.py +79 -0
  244. k3_node/layers/kge/loader.py +50 -0
  245. k3_node/layers/kge/rotate.py +103 -0
  246. k3_node/layers/kge/test_kge.py +76 -0
  247. k3_node/layers/kge/transe.py +96 -0
  248. k3_node/layers/norm/__init__.py +23 -0
  249. k3_node/layers/norm/batch_norm.py +328 -0
  250. k3_node/layers/norm/diff_group_norm.py +141 -0
  251. k3_node/layers/norm/graph_norm.py +105 -0
  252. k3_node/layers/norm/graph_size_norm.py +57 -0
  253. k3_node/layers/norm/instance_norm.py +163 -0
  254. k3_node/layers/norm/layer_norm.py +245 -0
  255. k3_node/layers/norm/mean_subtraction_norm.py +57 -0
  256. k3_node/layers/norm/msg_norm.py +58 -0
  257. k3_node/layers/norm/pair_norm.py +94 -0
  258. k3_node/layers/norm/test_norm.py +275 -0
  259. k3_node/layers/pool/__init__.py +83 -0
  260. k3_node/layers/pool/approx_knn.py +101 -0
  261. k3_node/layers/pool/asap.py +173 -0
  262. k3_node/layers/pool/avg_pool.py +165 -0
  263. k3_node/layers/pool/cluster_pool.py +168 -0
  264. k3_node/layers/pool/connect/__init__.py +10 -0
  265. k3_node/layers/pool/connect/base.py +103 -0
  266. k3_node/layers/pool/connect/filter_edges.py +113 -0
  267. k3_node/layers/pool/consecutive.py +30 -0
  268. k3_node/layers/pool/decimation.py +48 -0
  269. k3_node/layers/pool/edge_pool.py +189 -0
  270. k3_node/layers/pool/glob.py +139 -0
  271. k3_node/layers/pool/graclus.py +66 -0
  272. k3_node/layers/pool/knn.py +253 -0
  273. k3_node/layers/pool/max_pool.py +159 -0
  274. k3_node/layers/pool/mem_pool.py +145 -0
  275. k3_node/layers/pool/pan_pool.py +144 -0
  276. k3_node/layers/pool/point_cloud.py +212 -0
  277. k3_node/layers/pool/pool.py +119 -0
  278. k3_node/layers/pool/sag_pool.py +174 -0
  279. k3_node/layers/pool/select/__init__.py +10 -0
  280. k3_node/layers/pool/select/base.py +112 -0
  281. k3_node/layers/pool/select/topk.py +206 -0
  282. k3_node/layers/pool/test_pool.py +456 -0
  283. k3_node/layers/pool/topk_pool.py +103 -0
  284. k3_node/layers/pool/voxel_grid.py +70 -0
  285. k3_node/layers/unpool/__init__.py +9 -0
  286. k3_node/layers/unpool/knn_interpolate.py +57 -0
  287. k3_node/layers/unpool/test_unpool.py +31 -0
  288. k3_node/loader/__init__.py +62 -0
  289. k3_node/loader/base.py +69 -0
  290. k3_node/loader/cache.py +68 -0
  291. k3_node/loader/cluster.py +127 -0
  292. k3_node/loader/data_list_loader.py +45 -0
  293. k3_node/loader/dataloader.py +117 -0
  294. k3_node/loader/dense_data_loader.py +62 -0
  295. k3_node/loader/dynamic_batch_sampler.py +93 -0
  296. k3_node/loader/graph_saint.py +188 -0
  297. k3_node/loader/hgt_loader.py +90 -0
  298. k3_node/loader/imbalanced_sampler.py +87 -0
  299. k3_node/loader/keras_dataset.py +334 -0
  300. k3_node/loader/link_loader.py +179 -0
  301. k3_node/loader/link_neighbor_loader.py +202 -0
  302. k3_node/loader/mixin.py +190 -0
  303. k3_node/loader/neighbor_loader.py +159 -0
  304. k3_node/loader/neighbor_sampler.py +167 -0
  305. k3_node/loader/node_loader.py +185 -0
  306. k3_node/loader/prefetch.py +115 -0
  307. k3_node/loader/random_node_loader.py +89 -0
  308. k3_node/loader/sampler_utils.py +499 -0
  309. k3_node/loader/shadow.py +115 -0
  310. k3_node/loader/temporal_dataloader.py +98 -0
  311. k3_node/loader/test_dataloader.py +113 -0
  312. k3_node/loader/test_keras_dataset.py +221 -0
  313. k3_node/loader/test_neighbor_loader.py +122 -0
  314. k3_node/loader/test_sampler_utils.py +82 -0
  315. k3_node/loader/test_samplers.py +96 -0
  316. k3_node/loader/test_subgraph_loaders.py +89 -0
  317. k3_node/loader/utils.py +232 -0
  318. k3_node/loader/zip_loader.py +88 -0
  319. k3_node/metrics.py +94 -0
  320. k3_node/models/__init__.py +424 -0
  321. k3_node/models/attentive_fp.py +232 -0
  322. k3_node/models/attract_repel.py +108 -0
  323. k3_node/models/autoencoder.py +318 -0
  324. k3_node/models/basic_gnn.py +443 -0
  325. k3_node/models/bio/__init__.py +4 -0
  326. k3_node/models/captum.py +52 -0
  327. k3_node/models/chemistry/__init__.py +4 -0
  328. k3_node/models/correct_and_smooth.py +146 -0
  329. k3_node/models/deep_graph_infomax.py +113 -0
  330. k3_node/models/deepgcn.py +121 -0
  331. k3_node/models/dimenet.py +737 -0
  332. k3_node/models/dimenet_utils.py +153 -0
  333. k3_node/models/gnnff.py +263 -0
  334. k3_node/models/gps_model.py +1122 -0
  335. k3_node/models/gpse.py +638 -0
  336. k3_node/models/graph_unet.py +199 -0
  337. k3_node/models/graphmae2.py +954 -0
  338. k3_node/models/graphormer.py +1258 -0
  339. k3_node/models/graphormer_3d.py +868 -0
  340. k3_node/models/grover.py +1066 -0
  341. k3_node/models/jumping_knowledge.py +200 -0
  342. k3_node/models/label_prop.py +110 -0
  343. k3_node/models/lightgcn.py +171 -0
  344. k3_node/models/linkx.py +181 -0
  345. k3_node/models/lpformer.py +404 -0
  346. k3_node/models/mask_label.py +114 -0
  347. k3_node/models/materials/__init__.py +33 -0
  348. k3_node/models/meta.py +133 -0
  349. k3_node/models/metapath2vec.py +234 -0
  350. k3_node/models/mlp.py +264 -0
  351. k3_node/models/mole_bert.py +379 -0
  352. k3_node/models/neural_fingerprint.py +95 -0
  353. k3_node/models/node2vec.py +213 -0
  354. k3_node/models/pmlp.py +157 -0
  355. k3_node/models/polynormer.py +229 -0
  356. k3_node/models/rect.py +93 -0
  357. k3_node/models/renet.py +221 -0
  358. k3_node/models/rev_gnn.py +128 -0
  359. k3_node/models/schnet.py +484 -0
  360. k3_node/models/sgformer.py +195 -0
  361. k3_node/models/signed_gcn.py +185 -0
  362. k3_node/models/test_attentive_fp.py +32 -0
  363. k3_node/models/test_attract_repel.py +33 -0
  364. k3_node/models/test_autoencoder.py +119 -0
  365. k3_node/models/test_basic_gnn.py +102 -0
  366. k3_node/models/test_correct_and_smooth.py +40 -0
  367. k3_node/models/test_deep_graph_infomax.py +68 -0
  368. k3_node/models/test_deepgcn.py +21 -0
  369. k3_node/models/test_dimenet.py +86 -0
  370. k3_node/models/test_domain_apis.py +138 -0
  371. k3_node/models/test_gnnff.py +24 -0
  372. k3_node/models/test_gps_model.py +271 -0
  373. k3_node/models/test_gpse.py +34 -0
  374. k3_node/models/test_graph_unet.py +26 -0
  375. k3_node/models/test_graphmae2.py +226 -0
  376. k3_node/models/test_graphormer.py +233 -0
  377. k3_node/models/test_graphormer3d.py +163 -0
  378. k3_node/models/test_grover.py +287 -0
  379. k3_node/models/test_jumping_knowledge.py +129 -0
  380. k3_node/models/test_label_prop.py +37 -0
  381. k3_node/models/test_lightgcn.py +38 -0
  382. k3_node/models/test_linkx.py +31 -0
  383. k3_node/models/test_lpformer.py +22 -0
  384. k3_node/models/test_mask_label.py +90 -0
  385. k3_node/models/test_meta.py +159 -0
  386. k3_node/models/test_metapath2vec.py +45 -0
  387. k3_node/models/test_mlp.py +62 -0
  388. k3_node/models/test_mole_bert.py +164 -0
  389. k3_node/models/test_neural_fingerprint.py +13 -0
  390. k3_node/models/test_node2vec.py +57 -0
  391. k3_node/models/test_pmlp.py +81 -0
  392. k3_node/models/test_polynormer.py +104 -0
  393. k3_node/models/test_rect.py +23 -0
  394. k3_node/models/test_renet.py +32 -0
  395. k3_node/models/test_rev_gnn.py +24 -0
  396. k3_node/models/test_schnet.py +43 -0
  397. k3_node/models/test_sgformer.py +48 -0
  398. k3_node/models/test_signed_gcn.py +28 -0
  399. k3_node/models/test_tgn.py +77 -0
  400. k3_node/models/test_unimol.py +179 -0
  401. k3_node/models/test_unimol2.py +114 -0
  402. k3_node/models/test_unimol_plus.py +131 -0
  403. k3_node/models/test_visnet.py +44 -0
  404. k3_node/models/tgn.py +382 -0
  405. k3_node/models/unimol.py +1156 -0
  406. k3_node/models/unimol2.py +616 -0
  407. k3_node/models/unimol_docking_v2.py +301 -0
  408. k3_node/models/unimol_plus.py +456 -0
  409. k3_node/models/utils.py +97 -0
  410. k3_node/models/visnet.py +759 -0
  411. k3_node/ops/__init__.py +4 -0
  412. k3_node/ops/conv.py +56 -0
  413. k3_node/ops/creation.py +43 -0
  414. k3_node/ops/graph.py +27 -0
  415. k3_node/ops/host.py +41 -0
  416. k3_node/ops/matmul.py +49 -0
  417. k3_node/ops/numpy.py +24 -0
  418. k3_node/ops/segment.py +54 -0
  419. k3_node/ops/sparse.py +51 -0
  420. k3_node/rag/__init__.py +49 -0
  421. k3_node/rag/encoders.py +312 -0
  422. k3_node/rag/pipeline.py +192 -0
  423. k3_node/rag/projector.py +184 -0
  424. k3_node/rag/subgraph.py +270 -0
  425. k3_node/rag/test_rag.py +347 -0
  426. k3_node/rag/verbalizer.py +162 -0
  427. k3_node/tasks/__init__.py +19 -0
  428. k3_node/tasks/backbone_resolver.py +125 -0
  429. k3_node/tasks/base.py +67 -0
  430. k3_node/tasks/graph_classification.py +270 -0
  431. k3_node/tasks/graph_regression.py +228 -0
  432. k3_node/tasks/link_prediction.py +306 -0
  433. k3_node/tasks/node_classification.py +194 -0
  434. k3_node/tasks/node_regression.py +138 -0
  435. k3_node/tasks/test_tasks.py +319 -0
  436. k3_node/test_docstring_examples.py +106 -0
  437. k3_node/test_training_forwarding.py +116 -0
  438. k3_node/training.py +115 -0
  439. k3_node/transforms/__init__.py +166 -0
  440. k3_node/transforms/base_transform.py +32 -0
  441. k3_node/transforms/compose.py +58 -0
  442. k3_node/transforms/general.py +676 -0
  443. k3_node/transforms/graph.py +1070 -0
  444. k3_node/transforms/spatial.py +797 -0
  445. k3_node/transforms/test_random_link_split.py +45 -0
  446. k3_node/transforms/test_spatial_transforms.py +65 -0
  447. k3_node/transforms/test_transforms.py +253 -0
  448. k3_node/transforms/utils.py +102 -0
  449. k3_node/utils/__init__.py +5 -0
  450. k3_node/utils/backend_import.py +12 -0
  451. k3_node/utils/graph.py +286 -0
  452. k3_node/utils/keras.py +94 -0
  453. k3_node/utils/random.py +103 -0
  454. k3_node/utils/smiles.py +235 -0
  455. k3_node-1.0.0.dist-info/METADATA +284 -0
  456. k3_node-1.0.0.dist-info/RECORD +459 -0
  457. k3_node-1.0.0.dist-info/WHEEL +5 -0
  458. k3_node-1.0.0.dist-info/licenses/LICENSE +21 -0
  459. k3_node-1.0.0.dist-info/top_level.txt +1 -0
@@ -0,0 +1,377 @@
1
+ import math
2
+ import numpy as np
3
+ import pytest
4
+ from keras import layers, ops, random, Sequential
5
+
6
+ from k3_node.layers.dense import (
7
+ Linear,
8
+ HeteroLinear,
9
+ HeteroDictLinear,
10
+ DenseGCNConv,
11
+ DenseGINConv,
12
+ DenseGraphConv,
13
+ DenseSAGEConv,
14
+ DenseGATConv,
15
+ dense_diff_pool,
16
+ dense_mincut_pool,
17
+ DMoNPooling,
18
+ )
19
+
20
+
21
+ @pytest.mark.parametrize('weight', ['glorot', 'kaiming_uniform', None])
22
+ @pytest.mark.parametrize('bias', ['zeros', None])
23
+ def test_linear(weight, bias):
24
+ x = random.normal((3, 4, 16))
25
+ lin = Linear(16, 32, weight_initializer=weight, bias_initializer=bias)
26
+ assert str(lin) == 'Linear(16, 32, bias=True)'
27
+ out = lin(x)
28
+ assert ops.shape(out) == (3, 4, 32)
29
+
30
+
31
+ @pytest.mark.parametrize('weight', ['glorot', 'kaiming_uniform', None])
32
+ @pytest.mark.parametrize('bias', ['zeros', None])
33
+ def test_lazy_linear(weight, bias):
34
+ x = random.normal((3, 4, 16))
35
+ lin = Linear(-1, 32, weight_initializer=weight, bias_initializer=bias)
36
+ assert str(lin) == 'Linear(-1, 32, bias=True)'
37
+ out = lin(x)
38
+ assert ops.shape(out) == (3, 4, 32)
39
+ assert str(lin) == 'Linear(16, 32, bias=True)'
40
+
41
+
42
+ def test_hetero_linear_basic():
43
+ x = random.normal((3, 16))
44
+ type_vec = ops.convert_to_tensor(np.array([0, 1, 2], dtype=np.int32))
45
+
46
+ lin = HeteroLinear(16, 32, num_types=3)
47
+ assert str(lin) == 'HeteroLinear(16, 32, num_types=3, bias=True)'
48
+
49
+ out = lin(x, type_vec)
50
+ assert ops.shape(out) == (3, 32)
51
+
52
+
53
+ def test_lazy_hetero_linear():
54
+ x = random.normal((3, 16))
55
+ type_vec = ops.convert_to_tensor(np.array([0, 1, 2], dtype=np.int32))
56
+
57
+ lin = HeteroLinear(-1, 32, num_types=3)
58
+ assert str(lin) == 'HeteroLinear(-1, 32, num_types=3, bias=True)'
59
+
60
+ out = lin(x, type_vec)
61
+ assert ops.shape(out) == (3, 32)
62
+
63
+
64
+ @pytest.mark.parametrize('bias', [True, False])
65
+ def test_hetero_dict_linear(bias):
66
+ x_dict = {
67
+ 'v': random.normal((3, 16)),
68
+ 'w': random.normal((2, 8)),
69
+ }
70
+
71
+ lin = HeteroDictLinear({'v': 16, 'w': 8}, 32, bias=bias)
72
+ assert str(lin) == f"HeteroDictLinear({{'v': 16, 'w': 8}}, 32, bias={bias})"
73
+
74
+ out_dict = lin(x_dict)
75
+ assert len(out_dict) == 2
76
+ assert ops.shape(out_dict['v']) == (3, 32)
77
+ assert ops.shape(out_dict['w']) == (2, 32)
78
+
79
+ x_dict2 = {
80
+ 'v': random.normal((3, 16)),
81
+ 'w': random.normal((2, 16)),
82
+ }
83
+
84
+ lin2 = HeteroDictLinear(16, 32, types=['v', 'w'], bias=bias)
85
+ assert str(lin2) == f"HeteroDictLinear({{'v': 16, 'w': 16}}, 32, bias={bias})"
86
+
87
+ out_dict2 = lin2(x_dict2)
88
+ assert len(out_dict2) == 2
89
+ assert ops.shape(out_dict2['v']) == (3, 32)
90
+ assert ops.shape(out_dict2['w']) == (2, 32)
91
+
92
+
93
+ def test_lazy_hetero_dict_linear():
94
+ x_dict = {
95
+ 'v': random.normal((3, 16)),
96
+ 'w': random.normal((2, 8)),
97
+ }
98
+
99
+ lin = HeteroDictLinear(-1, 32, types=['v', 'w'])
100
+ assert str(lin) == "HeteroDictLinear({'v': -1, 'w': -1}, 32, bias=True)"
101
+
102
+ out_dict = lin(x_dict)
103
+ assert len(out_dict) == 2
104
+ assert ops.shape(out_dict['v']) == (3, 32)
105
+ assert ops.shape(out_dict['w']) == (2, 32)
106
+
107
+
108
+ def test_dense_gcn_conv():
109
+ channels = 16
110
+ conv = DenseGCNConv(channels, channels)
111
+ assert str(conv) == 'DenseGCNConv(16, 16)'
112
+
113
+ x = random.normal((2, 3, channels))
114
+ adj = ops.convert_to_tensor(np.array([
115
+ [
116
+ [0.0, 1.0, 1.0],
117
+ [1.0, 0.0, 1.0],
118
+ [1.0, 1.0, 0.0],
119
+ ],
120
+ [
121
+ [0.0, 1.0, 0.0],
122
+ [1.0, 0.0, 0.0],
123
+ [0.0, 0.0, 0.0],
124
+ ],
125
+ ], dtype=np.float32))
126
+ mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
127
+
128
+ out = conv(x, adj, mask)
129
+ assert ops.shape(out) == (2, 3, channels)
130
+ assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
131
+
132
+
133
+ def test_dense_gcn_conv_with_broadcasting():
134
+ batch_size, num_nodes, channels = 8, 3, 16
135
+ conv = DenseGCNConv(channels, channels)
136
+
137
+ x = random.normal((batch_size, num_nodes, channels))
138
+ adj = ops.convert_to_tensor(np.array([
139
+ [0.0, 1.0, 1.0],
140
+ [1.0, 0.0, 1.0],
141
+ [1.0, 1.0, 0.0],
142
+ ], dtype=np.float32))
143
+
144
+ assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
145
+ mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
146
+ assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
147
+
148
+
149
+ def test_dense_gin_conv():
150
+ channels = 16
151
+ nn = Sequential([
152
+ layers.Dense(channels, activation='relu'),
153
+ layers.Dense(channels),
154
+ ])
155
+ dense_conv = DenseGINConv(nn)
156
+ assert str(dense_conv) == f'DenseGINConv(nn={nn})'
157
+
158
+ x = random.normal((2, 3, channels))
159
+ adj = ops.convert_to_tensor(np.array([
160
+ [
161
+ [0.0, 1.0, 1.0],
162
+ [1.0, 0.0, 1.0],
163
+ [1.0, 1.0, 0.0],
164
+ ],
165
+ [
166
+ [0.0, 1.0, 0.0],
167
+ [1.0, 0.0, 0.0],
168
+ [0.0, 0.0, 0.0],
169
+ ],
170
+ ], dtype=np.float32))
171
+ mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
172
+
173
+ out = dense_conv(x, adj, mask)
174
+ assert ops.shape(out) == (2, 3, channels)
175
+ assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
176
+
177
+
178
+ def test_dense_gin_conv_with_broadcasting():
179
+ batch_size, num_nodes, channels = 8, 3, 16
180
+ nn = Sequential([
181
+ layers.Dense(channels, activation='relu'),
182
+ layers.Dense(channels),
183
+ ])
184
+ conv = DenseGINConv(nn)
185
+
186
+ x = random.normal((batch_size, num_nodes, channels))
187
+ adj = ops.convert_to_tensor(np.array([
188
+ [0.0, 1.0, 1.0],
189
+ [1.0, 0.0, 1.0],
190
+ [1.0, 1.0, 0.0],
191
+ ], dtype=np.float32))
192
+
193
+ assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
194
+ mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
195
+ assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
196
+
197
+
198
+ @pytest.mark.parametrize('aggr', ['add', 'mean', 'max'])
199
+ def test_dense_graph_conv(aggr):
200
+ channels = 16
201
+ conv = DenseGraphConv(channels, channels, aggr=aggr)
202
+ assert str(conv) == 'DenseGraphConv(16, 16)'
203
+
204
+ x = random.normal((2, 3, channels))
205
+ adj = ops.convert_to_tensor(np.array([
206
+ [
207
+ [0.0, 1.0, 1.0],
208
+ [1.0, 0.0, 1.0],
209
+ [1.0, 1.0, 0.0],
210
+ ],
211
+ [
212
+ [0.0, 1.0, 0.0],
213
+ [1.0, 0.0, 0.0],
214
+ [0.0, 0.0, 0.0],
215
+ ],
216
+ ], dtype=np.float32))
217
+ mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
218
+
219
+ out = conv(x, adj, mask)
220
+ assert ops.shape(out) == (2, 3, channels)
221
+ assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
222
+
223
+
224
+ @pytest.mark.parametrize('aggr', ['add', 'mean', 'max'])
225
+ def test_dense_graph_conv_with_broadcasting(aggr):
226
+ batch_size, num_nodes, channels = 8, 3, 16
227
+ conv = DenseGraphConv(channels, channels, aggr=aggr)
228
+
229
+ x = random.normal((batch_size, num_nodes, channels))
230
+ adj = ops.convert_to_tensor(np.array([
231
+ [0.0, 1.0, 1.0],
232
+ [1.0, 0.0, 1.0],
233
+ [1.0, 1.0, 0.0],
234
+ ], dtype=np.float32))
235
+
236
+ assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
237
+ mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
238
+ assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
239
+
240
+
241
+ @pytest.mark.parametrize('normalize', [True, False])
242
+ def test_dense_sage_conv(normalize):
243
+ channels = 16
244
+ conv = DenseSAGEConv(channels, channels, normalize=normalize)
245
+ assert str(conv) == 'DenseSAGEConv(16, 16)'
246
+
247
+ x = random.normal((2, 3, channels))
248
+ adj = ops.convert_to_tensor(np.array([
249
+ [
250
+ [0.0, 1.0, 1.0],
251
+ [1.0, 0.0, 1.0],
252
+ [1.0, 1.0, 0.0],
253
+ ],
254
+ [
255
+ [0.0, 1.0, 0.0],
256
+ [1.0, 0.0, 0.0],
257
+ [0.0, 0.0, 0.0],
258
+ ],
259
+ ], dtype=np.float32))
260
+ mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
261
+
262
+ out = conv(x, adj, mask)
263
+ assert ops.shape(out) == (2, 3, channels)
264
+ assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
265
+
266
+
267
+ def test_dense_sage_conv_with_broadcasting():
268
+ batch_size, num_nodes, channels = 8, 3, 16
269
+ conv = DenseSAGEConv(channels, channels)
270
+
271
+ x = random.normal((batch_size, num_nodes, channels))
272
+ adj = ops.convert_to_tensor(np.array([
273
+ [0.0, 1.0, 1.0],
274
+ [1.0, 0.0, 1.0],
275
+ [1.0, 1.0, 0.0],
276
+ ], dtype=np.float32))
277
+
278
+ assert ops.shape(conv(x, adj)) == (batch_size, num_nodes, channels)
279
+ mask = ops.convert_to_tensor(np.array([1, 1, 1], dtype=bool))
280
+ assert ops.shape(conv(x, adj, mask)) == (batch_size, num_nodes, channels)
281
+
282
+
283
+ @pytest.mark.parametrize('heads', [1, 4])
284
+ @pytest.mark.parametrize('concat', [True, False])
285
+ def test_dense_gat_conv(heads, concat):
286
+ channels = 16
287
+ conv = DenseGATConv(channels, channels, heads=heads, concat=concat)
288
+ assert str(conv) == f'DenseGATConv(16, 16, heads={heads})'
289
+
290
+ x = random.normal((2, 3, channels))
291
+ adj = ops.convert_to_tensor(np.array([
292
+ [
293
+ [0.0, 1.0, 0.0],
294
+ [1.0, 0.0, 1.0],
295
+ [0.0, 1.0, 0.0],
296
+ ],
297
+ [
298
+ [0.0, 1.0, 0.0],
299
+ [1.0, 0.0, 0.0],
300
+ [0.0, 0.0, 0.0],
301
+ ],
302
+ ], dtype=np.float32))
303
+ mask = ops.convert_to_tensor(np.array([[1, 1, 1], [1, 1, 0]], dtype=bool))
304
+
305
+ out = conv(x, adj, mask)
306
+ out_dim = heads * channels if concat else channels
307
+ assert ops.shape(out) == (2, 3, out_dim)
308
+ assert float(ops.convert_to_numpy(ops.sum(ops.abs(out[1, 2])))) == 0.0
309
+
310
+
311
+ def test_dense_gat_conv_with_broadcasting():
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 +1,13 @@
1
+ r"""Functional operator package."""
2
+
3
+ from .bro import bro
4
+ from .edge_dropout import EdgeDropout
5
+ from .gini import gini
6
+
7
+ __all__ = [
8
+ "bro",
9
+ "EdgeDropout",
10
+ "gini",
11
+ ]
12
+
13
+ classes = __all__
@@ -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
+ ]