Update cugraph-dgl conv layers to use improved graph class (#3849)

This PR:
- Removes the usage of the deprecated `StaticCSC` and `SampledCSC`
- Support creating CSR and storing edge information in SparseGraph
- clean up unit tests
- Adds GATv2Conv layer
- Adds `pylibcugraphops` as a dependency of `cugraph-dgl` conda package

Authors:
  - Tingyu Wang (https://github.com/tingyu66)

Approvers:
  - Jake Awe (https://github.com/AyodeAwe)
  - Vibhu Jawa (https://github.com/VibhuJawa)
  - Brad Rees (https://github.com/BradReesWork)

URL: #3849

Author: tingyu66

conda/recipes/cugraph-dgl/meta.yaml

@@ -26,6 +26,7 @@ requirements:
     - dgl >=1.1.0.cu*
     - numba >=0.57
     - numpy >=1.21
+    - pylibcugraphops ={{ version }}
     - python
     - pytorch
 

python/cugraph-dgl/cugraph_dgl/nn/conv/__init__.py

@@ -13,13 +13,15 @@
 
 from .base import SparseGraph
 from .gatconv import GATConv
+from .gatv2conv import GATv2Conv
 from .relgraphconv import RelGraphConv
 from .sageconv import SAGEConv
 from .transformerconv import TransformerConv
 
 __all__ = [
     "SparseGraph",
     "GATConv",
+    "GATv2Conv",
     "RelGraphConv",
     "SAGEConv",
     "TransformerConv",

python/cugraph-dgl/cugraph_dgl/nn/conv/base.py

@@ -17,38 +17,7 @@
 
 torch = import_optional("torch")
 ops_torch = import_optional("pylibcugraphops.pytorch")
-
-
-class BaseConv(torch.nn.Module):
-    r"""An abstract base class for cugraph-ops nn module."""
-
-    def __init__(self):
-        super().__init__()
-        self._cached_offsets_fg = None
-
-    def reset_parameters(self):
-        r"""Resets all learnable parameters of the module."""
-        raise NotImplementedError
-
-    def forward(self, *args):
-        r"""Runs the forward pass of the module."""
-        raise NotImplementedError
-
-    def pad_offsets(self, offsets: torch.Tensor, size: int) -> torch.Tensor:
-        r"""Pad zero-in-degree nodes to the end of offsets to reach size. This
-        is used to augment offset tensors from DGL blocks (MFGs) to be
-        compatible with cugraph-ops full-graph primitives."""
-        if self._cached_offsets_fg is None:
-            self._cached_offsets_fg = torch.empty(
-                size, dtype=offsets.dtype, device=offsets.device
-            )
-        elif self._cached_offsets_fg.numel() < size:
-            self._cached_offsets_fg.resize_(size)
-
-        self._cached_offsets_fg[: offsets.numel()] = offsets
-        self._cached_offsets_fg[offsets.numel() : size] = offsets[-1]
-
-        return self._cached_offsets_fg[:size]
+dgl = import_optional("dgl")
 
 
 def compress_ids(ids: torch.Tensor, size: int) -> torch.Tensor:
@@ -63,8 +32,9 @@ def decompress_ids(c_ids: torch.Tensor) -> torch.Tensor:
 
 
 class SparseGraph(object):
-    r"""A god-class to store different sparse formats needed by cugraph-ops
-    and facilitate sparse format conversions.
+    r"""A class to create and store different sparse formats needed by
+    cugraph-ops. It always creates a CSC representation and can provide COO- or
+    CSR-format if needed.
 
     Parameters
     ----------
@@ -89,25 +59,43 @@ class SparseGraph(object):
         consists of the sources between `src_indices[cdst_indices[k]]` and
         `src_indices[cdst_indices[k+1]]`.
 
-    dst_ids_is_sorted: bool
-        Whether `dst_ids` has been sorted in an ascending order. When sorted,
-        creating CSC layout is much faster.
+    values: torch.Tensor, optional
+        Values on the edges.
+
+    is_sorted: bool
+        Whether the COO inputs (src_ids, dst_ids, values) have been sorted by
+        `dst_ids` in an ascending order. CSC layout creation is much faster
+        when sorted.
 
     formats: str or tuple of str, optional
-        The desired sparse formats to create for the graph.
+        The desired sparse formats to create for the graph. The formats tuple
+        must include "csc". Default: "csc".
 
     reduce_memory: bool, optional
         When set, the tensors are not required by the desired formats will be
-        set to `None`.
+        set to `None`. Default: True.
 
     Notes
     -----
     For MFGs (sampled graphs), the node ids must have been renumbered.
     """
 
-    supported_formats = {"coo": ("src_ids", "dst_ids"), "csc": ("cdst_ids", "src_ids")}
-
-    all_tensors = set(["src_ids", "dst_ids", "csrc_ids", "cdst_ids"])
+    supported_formats = {
+        "coo": ("_src_ids", "_dst_ids"),
+        "csc": ("_cdst_ids", "_src_ids"),
+        "csr": ("_csrc_ids", "_dst_ids", "_perm_csc2csr"),
+    }
+
+    all_tensors = set(
+        [
+            "_src_ids",
+            "_dst_ids",
+            "_csrc_ids",
+            "_cdst_ids",
+            "_perm_coo2csc",
+            "_perm_csc2csr",
+        ]
+    )
 
     def __init__(
         self,
@@ -116,15 +104,19 @@ def __init__(
         dst_ids: Optional[torch.Tensor] = None,
         csrc_ids: Optional[torch.Tensor] = None,
         cdst_ids: Optional[torch.Tensor] = None,
-        dst_ids_is_sorted: bool = False,
-        formats: Optional[Union[str, Tuple[str]]] = None,
+        values: Optional[torch.Tensor] = None,
+        is_sorted: bool = False,
+        formats: Union[str, Tuple[str]] = "csc",
         reduce_memory: bool = True,
     ):
         self._num_src_nodes, self._num_dst_nodes = size
-        self._dst_ids_is_sorted = dst_ids_is_sorted
+        self._is_sorted = is_sorted
 
         if dst_ids is None and cdst_ids is None:
-            raise ValueError("One of 'dst_ids' and 'cdst_ids' must be given.")
+            raise ValueError(
+                "One of 'dst_ids' and 'cdst_ids' must be given "
+                "to create a SparseGraph."
+            )
 
         if src_ids is not None:
             src_ids = src_ids.contiguous()
@@ -148,30 +140,47 @@ def __init__(
                 )
             cdst_ids = cdst_ids.contiguous()
 
+        if values is not None:
+            values = values.contiguous()
+
         self._src_ids = src_ids
         self._dst_ids = dst_ids
         self._csrc_ids = csrc_ids
         self._cdst_ids = cdst_ids
-        self._perm = None
+        self._values = values
+        self._perm_coo2csc = None
+        self._perm_csc2csr = None
 
         if isinstance(formats, str):
             formats = (formats,)
-
-        if formats is not None:
-            for format_ in formats:
-                assert format_ in SparseGraph.supported_formats
-                self.__getattribute__(f"_create_{format_}")()
         self._formats = formats
 
+        if "csc" not in formats:
+            raise ValueError(
+                f"{self.__class__.__name__}.formats must contain "
+                f"'csc', but got {formats}."
+            )
+
+        # always create csc first
+        if self._cdst_ids is None:
+            if not self._is_sorted:
+                self._dst_ids, self._perm_coo2csc = torch.sort(self._dst_ids)
+                self._src_ids = self._src_ids[self._perm_coo2csc]
+                if self._values is not None:
+                    self._values = self._values[self._perm_coo2csc]
+            self._cdst_ids = compress_ids(self._dst_ids, self._num_dst_nodes)
+
+        for format_ in formats:
+            assert format_ in SparseGraph.supported_formats
+            self.__getattribute__(f"{format_}")()
+
         self._reduce_memory = reduce_memory
         if reduce_memory:
             self.reduce_memory()
 
     def reduce_memory(self):
         """Remove the tensors that are not necessary to create the desired sparse
         formats to reduce memory footprint."""
-
-        self._perm = None
         if self._formats is None:
             return
 
@@ -181,38 +190,157 @@ def reduce_memory(self):
         for t in SparseGraph.all_tensors.difference(set(tensors_needed)):
             self.__dict__[t] = None
 
-    def _create_coo(self):
+    def src_ids(self) -> torch.Tensor:
+        return self._src_ids
+
+    def cdst_ids(self) -> torch.Tensor:
+        return self._cdst_ids
+
+    def dst_ids(self) -> torch.Tensor:
         if self._dst_ids is None:
             self._dst_ids = decompress_ids(self._cdst_ids)
+        return self._dst_ids
 
-    def _create_csc(self):
-        if self._cdst_ids is None:
-            if not self._dst_ids_is_sorted:
-                self._dst_ids, self._perm = torch.sort(self._dst_ids)
-                self._src_ids = self._src_ids[self._perm]
-            self._cdst_ids = compress_ids(self._dst_ids, self._num_dst_nodes)
+    def csrc_ids(self) -> torch.Tensor:
+        if self._csrc_ids is None:
+            src_ids, self._perm_csc2csr = torch.sort(self._src_ids)
+            self._csrc_ids = compress_ids(src_ids, self._num_src_nodes)
+        return self._csrc_ids
 
     def num_src_nodes(self):
         return self._num_src_nodes
 
     def num_dst_nodes(self):
         return self._num_dst_nodes
 
+    def values(self):
+        return self._values
+
     def formats(self):
         return self._formats
 
-    def coo(self) -> Tuple[torch.Tensor, torch.Tensor]:
+    def coo(self) -> Tuple[torch.Tensor, torch.Tensor, Optional[torch.Tensor]]:
         if "coo" not in self.formats():
             raise RuntimeError(
                 "The SparseGraph did not create a COO layout. "
-                "Set 'formats' to include 'coo' when creating the graph."
+                "Set 'formats' list to include 'coo' when creating the graph."
             )
-        return (self._src_ids, self._dst_ids)
+        return self.src_ids(), self.dst_ids(), self._values
 
-    def csc(self) -> Tuple[torch.Tensor, torch.Tensor]:
+    def csc(self) -> Tuple[torch.Tensor, torch.Tensor, Optional[torch.Tensor]]:
         if "csc" not in self.formats():
             raise RuntimeError(
                 "The SparseGraph did not create a CSC layout. "
-                "Set 'formats' to include 'csc' when creating the graph."
+                "Set 'formats' list to include 'csc' when creating the graph."
+            )
+        return self.cdst_ids(), self.src_ids(), self._values
+
+    def csr(self) -> Tuple[torch.Tensor, torch.Tensor, Optional[torch.Tensor]]:
+        if "csr" not in self.formats():
+            raise RuntimeError(
+                "The SparseGraph did not create a CSR layout. "
+                "Set 'formats' list to include 'csr' when creating the graph."
+            )
+        csrc_ids = self.csrc_ids()
+        dst_ids = self.dst_ids()[self._perm_csc2csr]
+        value = self._values
+        if value is not None:
+            value = value[self._perm_csc2csr]
+        return csrc_ids, dst_ids, value
+
+
+class BaseConv(torch.nn.Module):
+    r"""An abstract base class for cugraph-ops nn module."""
+
+    def __init__(self):
+        super().__init__()
+
+    def reset_parameters(self):
+        r"""Resets all learnable parameters of the module."""
+        raise NotImplementedError
+
+    def forward(self, *args):
+        r"""Runs the forward pass of the module."""
+        raise NotImplementedError
+
+    def get_cugraph_ops_CSC(
+        self,
+        g: Union[SparseGraph, dgl.DGLHeteroGraph],
+        is_bipartite: bool = False,
+        max_in_degree: Optional[int] = None,
+    ) -> ops_torch.CSC:
+        """Create CSC structure needed by cugraph-ops."""
+
+        if not isinstance(g, (SparseGraph, dgl.DGLHeteroGraph)):
+            raise TypeError(
+                f"The graph has to be either a 'cugraph_dgl.nn.SparseGraph' or "
+                f"'dgl.DGLHeteroGraph', but got '{type(g)}'."
             )
-        return (self._cdst_ids, self._src_ids)
+
+        # TODO: max_in_degree should default to None in pylibcugraphops
+        if max_in_degree is None:
+            max_in_degree = -1
+
+        if isinstance(g, SparseGraph):
+            offsets, indices, _ = g.csc()
+        else:
+            offsets, indices, _ = g.adj_tensors("csc")
+
+        graph = ops_torch.CSC(
+            offsets=offsets,
+            indices=indices,
+            num_src_nodes=g.num_src_nodes(),
+            dst_max_in_degree=max_in_degree,
+            is_bipartite=is_bipartite,
+        )
+
+        return graph
+
+    def get_cugraph_ops_HeteroCSC(
+        self,
+        g: Union[SparseGraph, dgl.DGLHeteroGraph],
+        num_edge_types: int,
+        etypes: Optional[torch.Tensor] = None,
+        is_bipartite: bool = False,
+        max_in_degree: Optional[int] = None,
+    ) -> ops_torch.HeteroCSC:
+        """Create HeteroCSC structure needed by cugraph-ops."""
+
+        if not isinstance(g, (SparseGraph, dgl.DGLHeteroGraph)):
+            raise TypeError(
+                f"The graph has to be either a 'cugraph_dgl.nn.SparseGraph' or "
+                f"'dgl.DGLHeteroGraph', but got '{type(g)}'."
+            )
+
+        # TODO: max_in_degree should default to None in pylibcugraphops
+        if max_in_degree is None:
+            max_in_degree = -1
+
+        if isinstance(g, SparseGraph):
+            offsets, indices, etypes = g.csc()
+            if etypes is None:
+                raise ValueError(
+                    "SparseGraph must have 'values' to create HeteroCSC. "
+                    "Pass in edge types as 'values' when creating the SparseGraph."
+                )
+            etypes = etypes.int()
+        else:
+            if etypes is None:
+                raise ValueError(
+                    "'etypes' is required when creating HeteroCSC "
+                    "from dgl.DGLHeteroGraph."
+                )
+            offsets, indices, perm = g.adj_tensors("csc")
+            etypes = etypes[perm].int()
+
+        graph = ops_torch.HeteroCSC(
+            offsets=offsets,
+            indices=indices,
+            edge_types=etypes,
+            num_src_nodes=g.num_src_nodes(),
+            num_edge_types=num_edge_types,
+            dst_max_in_degree=max_in_degree,
+            is_bipartite=is_bipartite,
+        )
+
+        return graph