[cugraph-pyg] Add TransformerConv and support for bipartite node features in GATConv

ci/test_python.sh

@@ -179,6 +179,7 @@ if [[ "${RAPIDS_CUDA_VERSION}" == "11.8.0" ]]; then
       --channel "${PYTHON_CHANNEL}" \
       libcugraph \
       pylibcugraph \
+      pylibcugraphops \
       cugraph \
       cugraph-pyg
 
@@ -198,13 +199,13 @@ if [[ "${RAPIDS_CUDA_VERSION}" == "11.8.0" ]]; then
       --cov-report=term \
       .
     popd
-    
+
     # Reactivate the test environment back
     set +u
     conda deactivate
     conda activate test
     set -u
-    
+
   else
     rapids-logger "skipping cugraph_pyg pytest on ARM64"
   fi

python/cugraph-pyg/cugraph_pyg/nn/__init__.py

@@ -0,0 +1,14 @@
+# Copyright (c) 2023, NVIDIA CORPORATION.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+from .conv import *

python/cugraph-pyg/cugraph_pyg/nn/conv/__init__.py

@@ -0,0 +1,20 @@
+# Copyright (c) 2023, NVIDIA CORPORATION.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+from .gat_conv import GATConv
+from .transformer_conv import TransformerConv
+
+__all__ = [
+    "GATConv",
+    "TransformerConv",
+]

python/cugraph-pyg/cugraph_pyg/nn/conv/base.py

@@ -0,0 +1,196 @@
+# Copyright (c) 2023, NVIDIA CORPORATION.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import warnings
+from typing import Any, Optional, Tuple, Union
+
+from cugraph.utilities.utils import import_optional
+
+torch = import_optional("torch")
+torch_geometric = import_optional("torch_geometric")
+
+try:  # pragma: no cover
+    from pylibcugraphops.pytorch import (
+        BipartiteCSC,
+        SampledCSC,
+        SampledHeteroCSC,
+        StaticCSC,
+        StaticHeteroCSC,
+    )
+
+    HAS_PYLIBCUGRAPHOPS = True
+except ImportError:
+    HAS_PYLIBCUGRAPHOPS = False
+
+
+class BaseConv(torch.nn.Module):  # pragma: no cover
+    r"""An abstract base class for implementing cugraph-ops message passing layers."""
+
+    def __init__(self):
+        super().__init__()
+
+        if HAS_PYLIBCUGRAPHOPS is False:
+            raise ModuleNotFoundError(
+                f"'{self.__class__.__name__}' requires " f"'pylibcugraphops>=23.04'"
+            )
+
+    def reset_parameters(self):
+        r"""Resets all learnable parameters of the module."""
+        pass
+
+    @staticmethod
+    def to_csc(
+        edge_index: torch.Tensor,
+        size: Optional[Tuple[int, int]] = None,
+        edge_attr: Optional[torch.Tensor] = None,
+    ) -> Union[
+        Tuple[torch.Tensor, torch.Tensor, int],
+        Tuple[Tuple[torch.Tensor, torch.Tensor, int], torch.Tensor],
+    ]:
+        r"""Returns a CSC representation of an :obj:`edge_index` tensor to be
+        used as input to cugraph-ops conv layers.
+
+        Args:
+            edge_index (torch.Tensor): The edge indices.
+            size ((int, int), optional). The shape of :obj:`edge_index` in each
+                dimension. (default: :obj:`None`)
+            edge_attr (torch.Tensor, optional): The edge features.
+                (default: :obj:`None`)
+        """
+        if size is None:
+            warnings.warn(
+                f"Inferring the graph size from 'edge_index' causes "
+                f"a decline in performance and does not work for "
+                f"bipartite graphs. To suppress this warning, pass "
+                f"the 'size' explicitly in '{__name__}.to_csc()'."
+            )
+            num_src_nodes = num_dst_nodes = int(edge_index.max()) + 1
+        else:
+            num_src_nodes, num_dst_nodes = size
+
+        row, col = edge_index
+        col, perm = torch_geometric.utils.index_sort(col, max_value=num_dst_nodes)
+        row = row[perm]
+
+        colptr = torch_geometric.utils.sparse.index2ptr(col, num_dst_nodes)
+
+        if edge_attr is not None:
+            return (row, colptr, num_src_nodes), edge_attr[perm]
+
+        return row, colptr, num_src_nodes
+
+    def get_cugraph(
+        self,
+        csc: Tuple[torch.Tensor, torch.Tensor, int],
+        bipartite: bool = False,
+        max_num_neighbors: Optional[int] = None,
+    ) -> Any:
+        r"""Constructs a :obj:`cugraph-ops` graph object from CSC representation.
+        Supports both bipartite and non-bipartite graphs.
+
+        Args:
+            csc ((torch.Tensor, torch.Tensor, int)): A tuple containing the CSC
+                representation of a graph, given as a tuple of
+                :obj:`(row, colptr, num_src_nodes)`. Use the
+                :meth:`to_csc` method to convert an :obj:`edge_index`
+                representation to the desired format.
+            bipartite (bool): If set to :obj:`True`, will create the bipartite
+                structure in cugraph-ops. (default: :obj:`False`)
+            max_num_neighbors (int, optional): The maximum number of neighbors
+                of a target node. It is only effective when operating in a
+                bipartite graph. When not given, will be computed on-the-fly,
+                leading to slightly worse performance. (default: :obj:`None`)
+        """
+        row, colptr, num_src_nodes = csc
+
+        if not row.is_cuda:
+            raise RuntimeError(
+                f"'{self.__class__.__name__}' requires GPU-"
+                f"based processing (got CPU tensor)"
+            )
+
+        if bipartite:
+            return BipartiteCSC(colptr, row, num_src_nodes)
+
+        if num_src_nodes != colptr.numel() - 1:
+            if max_num_neighbors is None:
+                max_num_neighbors = int((colptr[1:] - colptr[:-1]).max())
+
+            return SampledCSC(colptr, row, max_num_neighbors, num_src_nodes)
+
+        return StaticCSC(colptr, row)
+
+    def get_typed_cugraph(
+        self,
+        csc: Tuple[torch.Tensor, torch.Tensor, int],
+        edge_type: torch.Tensor,
+        num_edge_types: Optional[int] = None,
+        bipartite: bool = False,
+        max_num_neighbors: Optional[int] = None,
+    ) -> Any:
+        r"""Constructs a typed :obj:`cugraph` graph object from a CSC
+        representation where each edge corresponds to a given edge type.
+        Supports both bipartite and non-bipartite graphs.
+
+        Args:
+            csc ((torch.Tensor, torch.Tensor, int)): A tuple containing the CSC
+                representation of a graph, given as a tuple of
+                :obj:`(row, colptr, num_src_nodes)`. Use the
+                :meth:`to_csc` method to convert an :obj:`edge_index`
+                representation to the desired format.
+            edge_type (torch.Tensor): The edge type.
+            num_edge_types (int, optional): The maximum number of edge types.
+                When not given, will be computed on-the-fly, leading to
+                slightly worse performance. (default: :obj:`None`)
+            bipartite (bool): If set to :obj:`True`, will create the bipartite
+                structure in cugraph-ops. (default: :obj:`False`)
+            max_num_neighbors (int, optional): The maximum number of neighbors
+                of a target node. It is only effective when operating in a
+                bipartite graph. When not given, will be computed on-the-fly,
+                leading to slightly worse performance. (default: :obj:`None`)
+        """
+        if num_edge_types is None:
+            num_edge_types = int(edge_type.max()) + 1
+
+        row, colptr, num_src_nodes = csc
+        edge_type = edge_type.int()
+
+        if bipartite:
+            raise NotImplementedError
+
+        if num_src_nodes != colptr.numel() - 1:
+            if max_num_neighbors is None:
+                max_num_neighbors = int((colptr[1:] - colptr[:-1]).max())
+
+            return SampledHeteroCSC(
+                colptr, row, edge_type, max_num_neighbors, num_src_nodes, num_edge_types
+            )
+
+        return StaticHeteroCSC(colptr, row, edge_type, num_edge_types)
+
+    def forward(
+        self,
+        x: Union[torch.Tensor, Tuple[torch.Tensor, torch.Tensor]],
+        csc: Tuple[torch.Tensor, torch.Tensor, int],
+    ) -> torch.Tensor:
+        r"""Runs the forward pass of the module.
+
+        Args:
+            x (torch.Tensor): The node features.
+            csc ((torch.Tensor, torch.Tensor, int)): A tuple containing the CSC
+                representation of a graph, given as a tuple of
+                :obj:`(row, colptr, num_src_nodes)`. Use the
+                :meth:`to_csc` method to convert an :obj:`edge_index`
+                representation to the desired format.
+        """
+        raise NotImplementedError