pyg-nightly 2.7.0.dev20241009__py3-none-any.whl → 2.8.0.dev20251207__py3-none-any.whl

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  1. {pyg_nightly-2.7.0.dev20241009.dist-info → pyg_nightly-2.8.0.dev20251207.dist-info}/METADATA +77 -53
  2. {pyg_nightly-2.7.0.dev20241009.dist-info → pyg_nightly-2.8.0.dev20251207.dist-info}/RECORD +226 -189
  3. {pyg_nightly-2.7.0.dev20241009.dist-info → pyg_nightly-2.8.0.dev20251207.dist-info}/WHEEL +1 -1
  4. pyg_nightly-2.8.0.dev20251207.dist-info/licenses/LICENSE +19 -0
  5. torch_geometric/__init__.py +14 -2
  6. torch_geometric/_compile.py +9 -3
  7. torch_geometric/_onnx.py +214 -0
  8. torch_geometric/config_mixin.py +5 -3
  9. torch_geometric/config_store.py +1 -1
  10. torch_geometric/contrib/__init__.py +1 -1
  11. torch_geometric/contrib/explain/pgm_explainer.py +1 -1
  12. torch_geometric/data/batch.py +2 -2
  13. torch_geometric/data/collate.py +1 -3
  14. torch_geometric/data/data.py +109 -5
  15. torch_geometric/data/database.py +4 -0
  16. torch_geometric/data/dataset.py +14 -11
  17. torch_geometric/data/extract.py +1 -1
  18. torch_geometric/data/feature_store.py +17 -22
  19. torch_geometric/data/graph_store.py +3 -2
  20. torch_geometric/data/hetero_data.py +139 -7
  21. torch_geometric/data/hypergraph_data.py +2 -2
  22. torch_geometric/data/in_memory_dataset.py +2 -2
  23. torch_geometric/data/lightning/datamodule.py +42 -28
  24. torch_geometric/data/storage.py +9 -1
  25. torch_geometric/datasets/__init__.py +18 -1
  26. torch_geometric/datasets/actor.py +7 -9
  27. torch_geometric/datasets/airfrans.py +15 -17
  28. torch_geometric/datasets/airports.py +8 -10
  29. torch_geometric/datasets/amazon.py +8 -11
  30. torch_geometric/datasets/amazon_book.py +8 -9
  31. torch_geometric/datasets/amazon_products.py +7 -9
  32. torch_geometric/datasets/aminer.py +8 -9
  33. torch_geometric/datasets/aqsol.py +10 -13
  34. torch_geometric/datasets/attributed_graph_dataset.py +8 -10
  35. torch_geometric/datasets/ba_multi_shapes.py +10 -12
  36. torch_geometric/datasets/ba_shapes.py +5 -6
  37. torch_geometric/datasets/city.py +157 -0
  38. torch_geometric/datasets/dbp15k.py +1 -1
  39. torch_geometric/datasets/git_mol_dataset.py +263 -0
  40. torch_geometric/datasets/hgb_dataset.py +2 -2
  41. torch_geometric/datasets/hm.py +1 -1
  42. torch_geometric/datasets/instruct_mol_dataset.py +134 -0
  43. torch_geometric/datasets/md17.py +3 -3
  44. torch_geometric/datasets/medshapenet.py +145 -0
  45. torch_geometric/datasets/modelnet.py +1 -1
  46. torch_geometric/datasets/molecule_gpt_dataset.py +492 -0
  47. torch_geometric/datasets/molecule_net.py +3 -2
  48. torch_geometric/datasets/ppi.py +2 -1
  49. torch_geometric/datasets/protein_mpnn_dataset.py +451 -0
  50. torch_geometric/datasets/qm7.py +1 -1
  51. torch_geometric/datasets/qm9.py +1 -1
  52. torch_geometric/datasets/snap_dataset.py +8 -4
  53. torch_geometric/datasets/tag_dataset.py +462 -0
  54. torch_geometric/datasets/teeth3ds.py +269 -0
  55. torch_geometric/datasets/web_qsp_dataset.py +310 -209
  56. torch_geometric/datasets/wikics.py +2 -1
  57. torch_geometric/deprecation.py +1 -1
  58. torch_geometric/distributed/__init__.py +13 -0
  59. torch_geometric/distributed/dist_loader.py +2 -2
  60. torch_geometric/distributed/partition.py +2 -2
  61. torch_geometric/distributed/rpc.py +3 -3
  62. torch_geometric/edge_index.py +18 -14
  63. torch_geometric/explain/algorithm/attention_explainer.py +219 -29
  64. torch_geometric/explain/algorithm/base.py +2 -2
  65. torch_geometric/explain/algorithm/captum.py +1 -1
  66. torch_geometric/explain/algorithm/captum_explainer.py +2 -1
  67. torch_geometric/explain/algorithm/gnn_explainer.py +406 -69
  68. torch_geometric/explain/algorithm/graphmask_explainer.py +8 -8
  69. torch_geometric/explain/algorithm/pg_explainer.py +305 -47
  70. torch_geometric/explain/explainer.py +2 -2
  71. torch_geometric/explain/explanation.py +87 -3
  72. torch_geometric/explain/metric/faithfulness.py +1 -1
  73. torch_geometric/graphgym/config.py +3 -2
  74. torch_geometric/graphgym/imports.py +15 -4
  75. torch_geometric/graphgym/logger.py +1 -1
  76. torch_geometric/graphgym/loss.py +1 -1
  77. torch_geometric/graphgym/models/encoder.py +2 -2
  78. torch_geometric/graphgym/models/layer.py +1 -1
  79. torch_geometric/graphgym/utils/comp_budget.py +4 -3
  80. torch_geometric/hash_tensor.py +798 -0
  81. torch_geometric/index.py +14 -5
  82. torch_geometric/inspector.py +4 -0
  83. torch_geometric/io/fs.py +5 -4
  84. torch_geometric/llm/__init__.py +9 -0
  85. torch_geometric/llm/large_graph_indexer.py +741 -0
  86. torch_geometric/llm/models/__init__.py +23 -0
  87. torch_geometric/{nn → llm}/models/g_retriever.py +77 -45
  88. torch_geometric/llm/models/git_mol.py +336 -0
  89. torch_geometric/llm/models/glem.py +397 -0
  90. torch_geometric/{nn/nlp → llm/models}/llm.py +179 -31
  91. torch_geometric/llm/models/llm_judge.py +158 -0
  92. torch_geometric/llm/models/molecule_gpt.py +222 -0
  93. torch_geometric/llm/models/protein_mpnn.py +333 -0
  94. torch_geometric/llm/models/sentence_transformer.py +188 -0
  95. torch_geometric/llm/models/txt2kg.py +353 -0
  96. torch_geometric/llm/models/vision_transformer.py +38 -0
  97. torch_geometric/llm/rag_loader.py +154 -0
  98. torch_geometric/llm/utils/__init__.py +10 -0
  99. torch_geometric/llm/utils/backend_utils.py +443 -0
  100. torch_geometric/llm/utils/feature_store.py +169 -0
  101. torch_geometric/llm/utils/graph_store.py +199 -0
  102. torch_geometric/llm/utils/vectorrag.py +125 -0
  103. torch_geometric/loader/cluster.py +4 -4
  104. torch_geometric/loader/ibmb_loader.py +4 -4
  105. torch_geometric/loader/link_loader.py +1 -1
  106. torch_geometric/loader/link_neighbor_loader.py +2 -1
  107. torch_geometric/loader/mixin.py +6 -5
  108. torch_geometric/loader/neighbor_loader.py +1 -1
  109. torch_geometric/loader/neighbor_sampler.py +2 -2
  110. torch_geometric/loader/prefetch.py +3 -2
  111. torch_geometric/loader/temporal_dataloader.py +2 -2
  112. torch_geometric/loader/utils.py +10 -10
  113. torch_geometric/metrics/__init__.py +14 -0
  114. torch_geometric/metrics/link_pred.py +745 -92
  115. torch_geometric/nn/__init__.py +1 -0
  116. torch_geometric/nn/aggr/base.py +1 -1
  117. torch_geometric/nn/aggr/equilibrium.py +1 -1
  118. torch_geometric/nn/aggr/fused.py +1 -1
  119. torch_geometric/nn/aggr/patch_transformer.py +8 -2
  120. torch_geometric/nn/aggr/set_transformer.py +1 -1
  121. torch_geometric/nn/aggr/utils.py +9 -4
  122. torch_geometric/nn/attention/__init__.py +9 -1
  123. torch_geometric/nn/attention/polynormer.py +107 -0
  124. torch_geometric/nn/attention/qformer.py +71 -0
  125. torch_geometric/nn/attention/sgformer.py +99 -0
  126. torch_geometric/nn/conv/__init__.py +2 -0
  127. torch_geometric/nn/conv/appnp.py +1 -1
  128. torch_geometric/nn/conv/cugraph/gat_conv.py +8 -2
  129. torch_geometric/nn/conv/cugraph/rgcn_conv.py +3 -0
  130. torch_geometric/nn/conv/cugraph/sage_conv.py +3 -0
  131. torch_geometric/nn/conv/dna_conv.py +1 -1
  132. torch_geometric/nn/conv/eg_conv.py +7 -7
  133. torch_geometric/nn/conv/gen_conv.py +1 -1
  134. torch_geometric/nn/conv/gravnet_conv.py +2 -1
  135. torch_geometric/nn/conv/hetero_conv.py +2 -1
  136. torch_geometric/nn/conv/meshcnn_conv.py +487 -0
  137. torch_geometric/nn/conv/message_passing.py +5 -4
  138. torch_geometric/nn/conv/rgcn_conv.py +2 -1
  139. torch_geometric/nn/conv/sg_conv.py +1 -1
  140. torch_geometric/nn/conv/spline_conv.py +2 -1
  141. torch_geometric/nn/conv/ssg_conv.py +1 -1
  142. torch_geometric/nn/conv/transformer_conv.py +5 -3
  143. torch_geometric/nn/data_parallel.py +5 -4
  144. torch_geometric/nn/dense/linear.py +0 -20
  145. torch_geometric/nn/encoding.py +17 -3
  146. torch_geometric/nn/fx.py +14 -12
  147. torch_geometric/nn/model_hub.py +2 -15
  148. torch_geometric/nn/models/__init__.py +11 -2
  149. torch_geometric/nn/models/attentive_fp.py +1 -1
  150. torch_geometric/nn/models/attract_repel.py +148 -0
  151. torch_geometric/nn/models/basic_gnn.py +2 -1
  152. torch_geometric/nn/models/captum.py +1 -1
  153. torch_geometric/nn/models/deep_graph_infomax.py +1 -1
  154. torch_geometric/nn/models/dimenet.py +2 -2
  155. torch_geometric/nn/models/dimenet_utils.py +4 -2
  156. torch_geometric/nn/models/gpse.py +1083 -0
  157. torch_geometric/nn/models/graph_unet.py +13 -4
  158. torch_geometric/nn/models/lpformer.py +783 -0
  159. torch_geometric/nn/models/metapath2vec.py +1 -1
  160. torch_geometric/nn/models/mlp.py +4 -2
  161. torch_geometric/nn/models/node2vec.py +1 -1
  162. torch_geometric/nn/models/polynormer.py +206 -0
  163. torch_geometric/nn/models/rev_gnn.py +3 -3
  164. torch_geometric/nn/models/sgformer.py +219 -0
  165. torch_geometric/nn/models/signed_gcn.py +1 -1
  166. torch_geometric/nn/models/visnet.py +2 -2
  167. torch_geometric/nn/norm/batch_norm.py +17 -7
  168. torch_geometric/nn/norm/diff_group_norm.py +7 -2
  169. torch_geometric/nn/norm/graph_norm.py +9 -4
  170. torch_geometric/nn/norm/instance_norm.py +5 -1
  171. torch_geometric/nn/norm/layer_norm.py +15 -7
  172. torch_geometric/nn/norm/msg_norm.py +8 -2
  173. torch_geometric/nn/pool/__init__.py +8 -4
  174. torch_geometric/nn/pool/cluster_pool.py +3 -4
  175. torch_geometric/nn/pool/connect/base.py +1 -3
  176. torch_geometric/nn/pool/knn.py +13 -10
  177. torch_geometric/nn/pool/select/base.py +1 -4
  178. torch_geometric/nn/to_hetero_module.py +4 -3
  179. torch_geometric/nn/to_hetero_transformer.py +3 -3
  180. torch_geometric/nn/to_hetero_with_bases_transformer.py +4 -4
  181. torch_geometric/profile/__init__.py +2 -0
  182. torch_geometric/profile/nvtx.py +66 -0
  183. torch_geometric/profile/utils.py +20 -5
  184. torch_geometric/sampler/__init__.py +2 -1
  185. torch_geometric/sampler/base.py +336 -7
  186. torch_geometric/sampler/hgt_sampler.py +11 -1
  187. torch_geometric/sampler/neighbor_sampler.py +296 -23
  188. torch_geometric/sampler/utils.py +93 -5
  189. torch_geometric/testing/__init__.py +4 -0
  190. torch_geometric/testing/decorators.py +35 -5
  191. torch_geometric/testing/distributed.py +1 -1
  192. torch_geometric/transforms/__init__.py +2 -0
  193. torch_geometric/transforms/add_gpse.py +49 -0
  194. torch_geometric/transforms/add_metapaths.py +8 -6
  195. torch_geometric/transforms/add_positional_encoding.py +2 -2
  196. torch_geometric/transforms/base_transform.py +2 -1
  197. torch_geometric/transforms/delaunay.py +65 -15
  198. torch_geometric/transforms/face_to_edge.py +32 -3
  199. torch_geometric/transforms/gdc.py +7 -8
  200. torch_geometric/transforms/largest_connected_components.py +1 -1
  201. torch_geometric/transforms/mask.py +5 -1
  202. torch_geometric/transforms/normalize_features.py +3 -3
  203. torch_geometric/transforms/random_link_split.py +1 -1
  204. torch_geometric/transforms/remove_duplicated_edges.py +4 -2
  205. torch_geometric/transforms/rooted_subgraph.py +1 -1
  206. torch_geometric/typing.py +70 -17
  207. torch_geometric/utils/__init__.py +4 -1
  208. torch_geometric/utils/_lexsort.py +0 -9
  209. torch_geometric/utils/_negative_sampling.py +27 -12
  210. torch_geometric/utils/_scatter.py +132 -195
  211. torch_geometric/utils/_sort_edge_index.py +0 -2
  212. torch_geometric/utils/_spmm.py +16 -14
  213. torch_geometric/utils/_subgraph.py +4 -0
  214. torch_geometric/utils/_trim_to_layer.py +2 -2
  215. torch_geometric/utils/convert.py +17 -10
  216. torch_geometric/utils/cross_entropy.py +34 -13
  217. torch_geometric/utils/embedding.py +91 -2
  218. torch_geometric/utils/geodesic.py +4 -3
  219. torch_geometric/utils/influence.py +279 -0
  220. torch_geometric/utils/map.py +13 -9
  221. torch_geometric/utils/nested.py +1 -1
  222. torch_geometric/utils/smiles.py +3 -3
  223. torch_geometric/utils/sparse.py +7 -14
  224. torch_geometric/visualization/__init__.py +2 -1
  225. torch_geometric/visualization/graph.py +250 -5
  226. torch_geometric/warnings.py +11 -2
  227. torch_geometric/nn/nlp/__init__.py +0 -7
  228. torch_geometric/nn/nlp/sentence_transformer.py +0 -101
torch_geometric/index.py CHANGED
@@ -12,6 +12,7 @@ from typing import (
12
12
  Union,
13
13
  )
14
14
 
15
+ import numpy as np
15
16
  import torch
16
17
  import torch.utils._pytree as pytree
17
18
  from torch import Tensor
@@ -103,7 +104,7 @@ class Index(Tensor):
103
104
  conversion in case its representation is sorted.
104
105
  Caches are filled based on demand (*e.g.*, when calling
105
106
  :meth:`Index.get_indptr`), or when explicitly requested via
106
- :meth:`Index.fill_cache_`, and are maintaned and adjusted over its
107
+ :meth:`Index.fill_cache_`, and are maintained and adjusted over its
107
108
  lifespan.
108
109
 
109
110
  This representation ensures optimal computation in GNN message passing
@@ -181,7 +182,7 @@ class Index(Tensor):
181
182
  assert_one_dimensional(data)
182
183
  assert_contiguous(data)
183
184
 
184
- out = Tensor._make_wrapper_subclass( # type: ignore
185
+ out = Tensor._make_wrapper_subclass(
185
186
  cls,
186
187
  size=data.size(),
187
188
  strides=data.stride(),
@@ -360,10 +361,10 @@ class Index(Tensor):
360
361
  return index
361
362
 
362
363
  # Prevent auto-wrapping outputs back into the proper subclass type:
363
- __torch_function__ = torch._C._disabled_torch_function_impl
364
+ __torch_function__ = torch._C._disabled_torch_function_impl # type: ignore
364
365
 
365
366
  @classmethod
366
- def __torch_dispatch__(
367
+ def __torch_dispatch__( # type: ignore
367
368
  cls: Type,
368
369
  func: Callable[..., Any],
369
370
  types: Iterable[Type[Any]],
@@ -410,6 +411,14 @@ class Index(Tensor):
410
411
  return torch._tensor_str._add_suffixes(prefix + tensor_str, suffixes,
411
412
  indent, force_newline=False)
412
413
 
414
+ def tolist(self) -> List[Any]:
415
+ """""" # noqa: D419
416
+ return self._data.tolist()
417
+
418
+ def numpy(self, *, force: bool = False) -> np.ndarray:
419
+ """""" # noqa: D419
420
+ return self._data.numpy(force=force)
421
+
413
422
  # Helpers #################################################################
414
423
 
415
424
  def _shallow_copy(self) -> 'Index':
@@ -632,7 +641,7 @@ def _slice(
632
641
  step: int = 1,
633
642
  ) -> Index:
634
643
 
635
- if ((start is None or start <= 0)
644
+ if ((start is None or start <= 0 or start <= -input.size(dim))
636
645
  and (end is None or end > input.size(dim)) and step == 1):
637
646
  return input._shallow_copy() # No-op.
638
647
 
@@ -448,6 +448,10 @@ def type_repr(obj: Any, _globals: Dict[str, Any]) -> str:
448
448
  return '...'
449
449
 
450
450
  if obj.__module__ == 'typing': # Special logic for `typing.*` types:
451
+
452
+ if not hasattr(obj, '_name'):
453
+ return repr(obj)
454
+
451
455
  name = obj._name
452
456
  if name is None: # In some cases, `_name` is not populated.
453
457
  name = str(obj.__origin__).split('.')[-1]
torch_geometric/io/fs.py CHANGED
@@ -226,11 +226,12 @@ def torch_load(path: str, map_location: Any = None) -> Any:
226
226
  "compatible in your case.")
227
227
  match = re.search(r'add_safe_globals\(.*?\)', error_msg)
228
228
  if match is not None:
229
- warnings.warn(f"{warn_msg} Please use "
230
- f"`torch.serialization.{match.group()}` to "
231
- f"allowlist this global.")
229
+ warnings.warn(
230
+ f"{warn_msg} Please use "
231
+ f"`torch.serialization.{match.group()}` to "
232
+ f"allowlist this global.", stacklevel=2)
232
233
  else:
233
- warnings.warn(warn_msg)
234
+ warnings.warn(warn_msg, stacklevel=2)
234
235
 
235
236
  with fsspec.open(path, 'rb') as f:
236
237
  return torch.load(f, map_location, weights_only=False)
@@ -0,0 +1,9 @@
1
+ from .large_graph_indexer import LargeGraphIndexer
2
+ from .rag_loader import RAGQueryLoader
3
+ from .utils import * # noqa
4
+ from .models import * # noqa
5
+
6
+ __all__ = classes = [
7
+ 'LargeGraphIndexer',
8
+ 'RAGQueryLoader',
9
+ ]