Source code for torch_geometric.nn.conv.gcn2_conv

from math import log
from typing import Optional

import torch
from torch import Tensor
from torch.nn import Parameter

from torch_geometric.nn.conv import MessagePassing
from torch_geometric.nn.conv.gcn_conv import gcn_norm
from torch_geometric.nn.inits import glorot
from torch_geometric.typing import Adj, OptPairTensor, OptTensor, SparseTensor
from torch_geometric.utils import spmm

[docs]class GCN2Conv(MessagePassing): r"""The graph convolutional operator with initial residual connections and identity mapping (GCNII) from the `"Simple and Deep Graph Convolutional Networks" <>`_ paper. .. math:: \mathbf{X}^{\prime} = \left( (1 - \alpha) \mathbf{\hat{P}}\mathbf{X} + \alpha \mathbf{X^{(0)}}\right) \left( (1 - \beta) \mathbf{I} + \beta \mathbf{\Theta} \right) with :math:`\mathbf{\hat{P}} = \mathbf{\hat{D}}^{-1/2} \mathbf{\hat{A}} \mathbf{\hat{D}}^{-1/2}`, where :math:`\mathbf{\hat{A}} = \mathbf{A} + \mathbf{I}` denotes the adjacency matrix with inserted self-loops and :math:`\hat{D}_{ii} = \sum_{j=0} \hat{A}_{ij}` its diagonal degree matrix, and :math:`\mathbf{X}^{(0)}` being the initial feature representation. Here, :math:`\alpha` models the strength of the initial residual connection, while :math:`\beta` models the strength of the identity mapping. The adjacency matrix can include other values than :obj:`1` representing edge weights via the optional :obj:`edge_weight` tensor. Args: channels (int): Size of each input and output sample. alpha (float): The strength of the initial residual connection :math:`\alpha`. theta (float, optional): The hyperparameter :math:`\theta` to compute the strength of the identity mapping :math:`\beta = \log \left( \frac{\theta}{\ell} + 1 \right)`. (default: :obj:`None`) layer (int, optional): The layer :math:`\ell` in which this module is executed. (default: :obj:`None`) shared_weights (bool, optional): If set to :obj:`False`, will use different weight matrices for the smoothed representation and the initial residual ("GCNII*"). (default: :obj:`True`) cached (bool, optional): If set to :obj:`True`, the layer will cache the computation of :math:`\mathbf{\hat{D}}^{-1/2} \mathbf{\hat{A}} \mathbf{\hat{D}}^{-1/2}` on first execution, and will use the cached version for further executions. This parameter should only be set to :obj:`True` in transductive learning scenarios. (default: :obj:`False`) normalize (bool, optional): Whether to add self-loops and apply symmetric normalization. (default: :obj:`True`) add_self_loops (bool, optional): If set to :obj:`False`, will not add self-loops to the input graph. (default: :obj:`True`) **kwargs (optional): Additional arguments of :class:`torch_geometric.nn.conv.MessagePassing`. Shapes: - **input:** node features :math:`(|\mathcal{V}|, F)`, initial node features :math:`(|\mathcal{V}|, F)`, edge indices :math:`(2, |\mathcal{E}|)`, edge weights :math:`(|\mathcal{E}|)` *(optional)* - **output:** node features :math:`(|\mathcal{V}|, F)` """ _cached_edge_index: Optional[OptPairTensor] _cached_adj_t: Optional[SparseTensor] def __init__(self, channels: int, alpha: float, theta: float = None, layer: int = None, shared_weights: bool = True, cached: bool = False, add_self_loops: bool = True, normalize: bool = True, **kwargs): kwargs.setdefault('aggr', 'add') super().__init__(**kwargs) self.channels = channels self.alpha = alpha self.beta = 1. if theta is not None or layer is not None: assert theta is not None and layer is not None self.beta = log(theta / layer + 1) self.cached = cached self.normalize = normalize self.add_self_loops = add_self_loops self._cached_edge_index = None self._cached_adj_t = None self.weight1 = Parameter(torch.empty(channels, channels)) if shared_weights: self.register_parameter('weight2', None) else: self.weight2 = Parameter(torch.empty(channels, channels)) self.reset_parameters()
[docs] def reset_parameters(self): super().reset_parameters() glorot(self.weight1) glorot(self.weight2) self._cached_edge_index = None self._cached_adj_t = None
[docs] def forward(self, x: Tensor, x_0: Tensor, edge_index: Adj, edge_weight: OptTensor = None) -> Tensor: if self.normalize: if isinstance(edge_index, Tensor): cache = self._cached_edge_index if cache is None: edge_index, edge_weight = gcn_norm( # yapf: disable edge_index, edge_weight, x.size(self.node_dim), False, self.add_self_loops, self.flow, dtype=x.dtype) if self.cached: self._cached_edge_index = (edge_index, edge_weight) else: edge_index, edge_weight = cache[0], cache[1] elif isinstance(edge_index, SparseTensor): cache = self._cached_adj_t if cache is None: edge_index = gcn_norm( # yapf: disable edge_index, edge_weight, x.size(self.node_dim), False, self.add_self_loops, self.flow, dtype=x.dtype) if self.cached: self._cached_adj_t = edge_index else: edge_index = cache # propagate_type: (x: Tensor, edge_weight: OptTensor) x = self.propagate(edge_index, x=x, edge_weight=edge_weight) x.mul_(1 - self.alpha) x_0 = self.alpha * x_0[:x.size(0)] if self.weight2 is None: out = x.add_(x_0) out = torch.addmm(out, out, self.weight1, beta=1. - self.beta, alpha=self.beta) else: out = torch.addmm(x, x, self.weight1, beta=1. - self.beta, alpha=self.beta) out = out + torch.addmm(x_0, x_0, self.weight2, beta=1. - self.beta, alpha=self.beta) return out
def message(self, x_j: Tensor, edge_weight: OptTensor) -> Tensor: return x_j if edge_weight is None else edge_weight.view(-1, 1) * x_j def message_and_aggregate(self, adj_t: Adj, x: Tensor) -> Tensor: return spmm(adj_t, x, reduce=self.aggr) def __repr__(self) -> str: return (f'{self.__class__.__name__}({self.channels}, ' f'alpha={self.alpha}, beta={self.beta})')