Source code for torch_geometric.nn.conv.rgcn_conv

from typing import Optional, Union, Tuple
from torch_geometric.typing import OptTensor, Adj

import torch
from torch import Tensor
import torch.nn.functional as F
from torch.nn import Parameter as Param
from torch.nn import Parameter
from torch_scatter import scatter
from torch_sparse import SparseTensor, matmul, masked_select_nnz
from torch_geometric.nn.conv import MessagePassing

from ..inits import glorot, zeros


@torch.jit._overload
def masked_edge_index(edge_index, edge_mask):
    # type: (Tensor, Tensor) -> Tensor
    pass


@torch.jit._overload
def masked_edge_index(edge_index, edge_mask):
    # type: (SparseTensor, Tensor) -> SparseTensor
    pass


def masked_edge_index(edge_index, edge_mask):
    if isinstance(edge_index, Tensor):
        return edge_index[:, edge_mask]
    else:
        return masked_select_nnz(edge_index, edge_mask, layout='coo')


[docs]class RGCNConv(MessagePassing): r"""The relational graph convolutional operator from the `"Modeling Relational Data with Graph Convolutional Networks" <https://arxiv.org/abs/1703.06103>`_ paper .. math:: \mathbf{x}^{\prime}_i = \mathbf{\Theta}_{\textrm{root}} \cdot \mathbf{x}_i + \sum_{r \in \mathcal{R}} \sum_{j \in \mathcal{N}_r(i)} \frac{1}{|\mathcal{N}_r(i)|} \mathbf{\Theta}_r \cdot \mathbf{x}_j, where :math:`\mathcal{R}` denotes the set of relations, *i.e.* edge types. Edge type needs to be a one-dimensional :obj:`torch.long` tensor which stores a relation identifier :math:`\in \{ 0, \ldots, |\mathcal{R}| - 1\}` for each edge. .. note:: This implementation is as memory-efficient as possible by iterating over each individual relation type. Therefore, it may result in low GPU utilization in case the graph has a large number of relations. As an alternative approach, :class:`FastRGCNConv` does not iterate over each individual type, but may consume a large amount of memory to compensate. We advise to check out both implementations to see which one fits your needs. Args: in_channels (int or tuple): Size of each input sample. A tuple corresponds to the sizes of source and target dimensionalities. In case no input features are given, this argument should correspond to the number of nodes in your graph. out_channels (int): Size of each output sample. num_relations (int): Number of relations. num_bases (int, optional): If set to not :obj:`None`, this layer will use the basis-decomposition regularization scheme where :obj:`num_bases` denotes the number of bases to use. (default: :obj:`None`) num_blocks (int, optional): If set to not :obj:`None`, this layer will use the block-diagonal-decomposition regularization scheme where :obj:`num_blocks` denotes the number of blocks to use. (default: :obj:`None`) aggr (string, optional): The aggregation scheme to use (:obj:`"add"`, :obj:`"mean"`, :obj:`"max"`). (default: :obj:`"mean"`) root_weight (bool, optional): If set to :obj:`False`, the layer will not add transformed root node features to the output. (default: :obj:`True`) bias (bool, optional): If set to :obj:`False`, the layer will not learn an additive bias. (default: :obj:`True`) **kwargs (optional): Additional arguments of :class:`torch_geometric.nn.conv.MessagePassing`. """ def __init__( self, in_channels: Union[int, Tuple[int, int]], out_channels: int, num_relations: int, num_bases: Optional[int] = None, num_blocks: Optional[int] = None, aggr: str = 'mean', root_weight: bool = True, bias: bool = True, **kwargs, ): super().__init__(aggr=aggr, node_dim=0, **kwargs) if num_bases is not None and num_blocks is not None: raise ValueError('Can not apply both basis-decomposition and ' 'block-diagonal-decomposition at the same time.') self.in_channels = in_channels self.out_channels = out_channels self.num_relations = num_relations self.num_bases = num_bases self.num_blocks = num_blocks if isinstance(in_channels, int): in_channels = (in_channels, in_channels) self.in_channels_l = in_channels[0] if num_bases is not None: self.weight = Parameter( torch.Tensor(num_bases, in_channels[0], out_channels)) self.comp = Parameter(torch.Tensor(num_relations, num_bases)) elif num_blocks is not None: assert (in_channels[0] % num_blocks == 0 and out_channels % num_blocks == 0) self.weight = Parameter( torch.Tensor(num_relations, num_blocks, in_channels[0] // num_blocks, out_channels // num_blocks)) self.register_parameter('comp', None) else: self.weight = Parameter( torch.Tensor(num_relations, in_channels[0], out_channels)) self.register_parameter('comp', None) if root_weight: self.root = Param(torch.Tensor(in_channels[1], out_channels)) else: self.register_parameter('root', None) if bias: self.bias = Param(torch.Tensor(out_channels)) else: self.register_parameter('bias', None) self.reset_parameters()
[docs] def reset_parameters(self): glorot(self.weight) glorot(self.comp) glorot(self.root) zeros(self.bias)
[docs] def forward(self, x: Union[OptTensor, Tuple[OptTensor, Tensor]], edge_index: Adj, edge_type: OptTensor = None): r""" Args: x: The input node features. Can be either a :obj:`[num_nodes, in_channels]` node feature matrix, or an optional one-dimensional node index tensor (in which case input features are treated as trainable node embeddings). Furthermore, :obj:`x` can be of type :obj:`tuple` denoting source and destination node features. edge_type: The one-dimensional relation type/index for each edge in :obj:`edge_index`. Should be only :obj:`None` in case :obj:`edge_index` is of type :class:`torch_sparse.tensor.SparseTensor`. (default: :obj:`None`) """ # Convert input features to a pair of node features or node indices. x_l: OptTensor = None if isinstance(x, tuple): x_l = x[0] else: x_l = x if x_l is None: x_l = torch.arange(self.in_channels_l, device=self.weight.device) x_r: Tensor = x_l if isinstance(x, tuple): x_r = x[1] size = (x_l.size(0), x_r.size(0)) if isinstance(edge_index, SparseTensor): edge_type = edge_index.storage.value() assert edge_type is not None # propagate_type: (x: Tensor) out = torch.zeros(x_r.size(0), self.out_channels, device=x_r.device) weight = self.weight if self.num_bases is not None: # Basis-decomposition ================= weight = (self.comp @ weight.view(self.num_bases, -1)).view( self.num_relations, self.in_channels_l, self.out_channels) if self.num_blocks is not None: # Block-diagonal-decomposition ===== if x_l.dtype == torch.long and self.num_blocks is not None: raise ValueError('Block-diagonal decomposition not supported ' 'for non-continuous input features.') for i in range(self.num_relations): tmp = masked_edge_index(edge_index, edge_type == i) h = self.propagate(tmp, x=x_l, size=size) h = h.view(-1, weight.size(1), weight.size(2)) h = torch.einsum('abc,bcd->abd', h, weight[i]) out += h.contiguous().view(-1, self.out_channels) else: # No regularization/Basis-decomposition ======================== for i in range(self.num_relations): tmp = masked_edge_index(edge_index, edge_type == i) if x_l.dtype == torch.long: out += self.propagate(tmp, x=weight[i, x_l], size=size) else: h = self.propagate(tmp, x=x_l, size=size) out = out + (h @ weight[i]) root = self.root if root is not None: out += root[x_r] if x_r.dtype == torch.long else x_r @ root if self.bias is not None: out += self.bias return out
def message(self, x_j: Tensor) -> Tensor: return x_j def message_and_aggregate(self, adj_t: SparseTensor, x: Tensor) -> Tensor: adj_t = adj_t.set_value(None, layout=None) return matmul(adj_t, x, reduce=self.aggr) def __repr__(self) -> str: return (f'{self.__class__.__name__}({self.in_channels}, ' f'{self.out_channels}, num_relations={self.num_relations})')
[docs]class FastRGCNConv(RGCNConv): r"""See :class:`RGCNConv`."""
[docs] def forward(self, x: Union[OptTensor, Tuple[OptTensor, Tensor]], edge_index: Adj, edge_type: OptTensor = None): """""" self.fuse = False assert self.aggr in ['add', 'sum', 'mean'] # Convert input features to a pair of node features or node indices. x_l: OptTensor = None if isinstance(x, tuple): x_l = x[0] else: x_l = x if x_l is None: x_l = torch.arange(self.in_channels_l, device=self.weight.device) x_r: Tensor = x_l if isinstance(x, tuple): x_r = x[1] size = (x_l.size(0), x_r.size(0)) # propagate_type: (x: Tensor, edge_type: OptTensor) out = self.propagate(edge_index, x=x_l, edge_type=edge_type, size=size) root = self.root if root is not None: out += root[x_r] if x_r.dtype == torch.long else x_r @ root if self.bias is not None: out += self.bias return out
def message(self, x_j: Tensor, edge_type: Tensor, index: Tensor) -> Tensor: weight = self.weight if self.num_bases is not None: # Basis-decomposition ================= weight = (self.comp @ weight.view(self.num_bases, -1)).view( self.num_relations, self.in_channels_l, self.out_channels) if self.num_blocks is not None: # Block-diagonal-decomposition ======= if x_j.dtype == torch.long: raise ValueError('Block-diagonal decomposition not supported ' 'for non-continuous input features.') weight = weight[edge_type].view(-1, weight.size(2), weight.size(3)) x_j = x_j.view(-1, 1, weight.size(1)) return torch.bmm(x_j, weight).view(-1, self.out_channels) else: # No regularization/Basis-decomposition ======================== if x_j.dtype == torch.long: weight_index = edge_type * weight.size(1) + index return weight.view(-1, self.out_channels)[weight_index] return torch.bmm(x_j.unsqueeze(-2), weight[edge_type]).squeeze(-2) def aggregate(self, inputs: Tensor, edge_type: Tensor, index: Tensor, dim_size: Optional[int] = None) -> Tensor: # Compute normalization in separation for each `edge_type`. if self.aggr == 'mean': norm = F.one_hot(edge_type, self.num_relations).to(torch.float) norm = scatter(norm, index, dim=0, dim_size=dim_size)[index] norm = torch.gather(norm, 1, edge_type.view(-1, 1)) norm = 1. / norm.clamp_(1.) inputs = norm * inputs return scatter(inputs, index, dim=self.node_dim, dim_size=dim_size)