GCNConv.py

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 import MessagePassing
from torch_geometric.nn.dense.linear import Linear
from torch_geometric.nn.inits import zeros
from torch_geometric.typing import (
    Adj,
    OptPairTensor,
    OptTensor,
    SparseTensor,
    torch_sparse,
)
from torch_geometric.utils import add_remaining_self_loops
from torch_geometric.utils import add_self_loops as add_self_loops_fn
from torch_geometric.utils import (
    is_torch_sparse_tensor,
    scatter,
    spmm,
    to_edge_index,
)
from torch_geometric.utils.num_nodes import maybe_num_nodes
from torch_geometric.utils.sparse import set_sparse_value


@torch.jit._overload
def gcn_norm(edge_index, edge_weight, num_nodes, improved, add_self_loops,
             flow, dtype):
    # type: (Tensor, OptTensor, Optional[int], bool, bool, str, Optional[int]) -> OptPairTensor  # noqa
    pass


@torch.jit._overload
def gcn_norm(edge_index, edge_weight, num_nodes, improved, add_self_loops,
             flow, dtype):
    # type: (SparseTensor, OptTensor, Optional[int], bool, bool, str, Optional[int]) -> SparseTensor  # noqa
    pass


def gcn_norm(edge_index, edge_weight=None, num_nodes=None, improved=False,
             add_self_loops=True, flow="source_to_target", dtype=None):

    fill_value = 2. if improved else 1.

    if isinstance(edge_index, SparseTensor):
        assert edge_index.size(0) == edge_index.size(1)

        adj_t = edge_index

        if not adj_t.has_value():
            adj_t = adj_t.fill_value(1., dtype=dtype)
        if add_self_loops:
            adj_t = torch_sparse.fill_diag(adj_t, fill_value)

        deg = torch_sparse.sum(adj_t, dim=1)
        deg_inv_sqrt = deg.pow_(-0.5)
        deg_inv_sqrt.masked_fill_(deg_inv_sqrt == float('inf'), 0.)
        adj_t = torch_sparse.mul(adj_t, deg_inv_sqrt.view(-1, 1))
        adj_t = torch_sparse.mul(adj_t, deg_inv_sqrt.view(1, -1))

        return adj_t

    if is_torch_sparse_tensor(edge_index):
        assert edge_index.size(0) == edge_index.size(1)

        if edge_index.layout == torch.sparse_csc:
            raise NotImplementedError("Sparse CSC matrices are not yet "
                                      "supported in 'gcn_norm'")

        adj_t = edge_index
        if add_self_loops:
            adj_t, _ = add_self_loops_fn(adj_t, None, fill_value, num_nodes)

        edge_index, value = to_edge_index(adj_t)
        col, row = edge_index[0], edge_index[1]

        deg = scatter(value, col, 0, dim_size=num_nodes, reduce='sum')
        deg_inv_sqrt = deg.pow_(-0.5)
        deg_inv_sqrt.masked_fill_(deg_inv_sqrt == float('inf'), 0)
        value = deg_inv_sqrt[row] * value * deg_inv_sqrt[col]

        return set_sparse_value(adj_t, value), None

    assert flow in ['source_to_target', 'target_to_source']
    num_nodes = maybe_num_nodes(edge_index, num_nodes)

    if add_self_loops:
        edge_index, edge_weight = add_remaining_self_loops(edge_index, edge_weight, fill_value, num_nodes)

    if edge_weight is None:
        edge_weight = torch.ones((edge_index.size(1), ), dtype=dtype,
                                 device=edge_index.device)

    row, col = edge_index[0], edge_index[1]
    idx = col if flow == 'source_to_target' else row
    deg = scatter(edge_weight, idx, dim=0, dim_size=num_nodes, reduce='sum')
    deg_inv_sqrt = deg.pow_(-0.5)
    deg_inv_sqrt.masked_fill_(deg_inv_sqrt == float('inf'), 0)
    edge_weight = deg_inv_sqrt[row] * edge_weight * deg_inv_sqrt[col]

    return edge_index, edge_weight


class GCNConv(MessagePassing):
    r"""The graph convolutional operator from the `"Semi-supervised
    Classification with Graph Convolutional Networks"
    <https://arxiv.org/abs/1609.02907>`_ paper

    .. math::
        \mathbf{X}^{\prime} = \mathbf{\hat{D}}^{-1/2} \mathbf{\hat{A}}
        \mathbf{\hat{D}}^{-1/2} \mathbf{X} \mathbf{\Theta},

    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.
    The adjacency matrix can include other values than :obj:`1` representing
    edge weights via the optional :obj:`edge_weight` tensor.

    Its node-wise formulation is given by:

    .. math::
        \mathbf{x}^{\prime}_i = \mathbf{\Theta}^{\top} \sum_{j \in
        \mathcal{N}(i) \cup \{ i \}} \frac{e_{j,i}}{\sqrt{\hat{d}_j
        \hat{d}_i}} \mathbf{x}_j

    with :math:`\hat{d}_i = 1 + \sum_{j \in \mathcal{N}(i)} e_{j,i}`, where
    :math:`e_{j,i}` denotes the edge weight from source node :obj:`j` to target
    node :obj:`i` (default: :obj:`1.0`)

    Args:
        in_channels (int): Size of each input sample, or :obj:`-1` to derive
            the size from the first input(s) to the forward method.
        out_channels (int): Size of each output sample.
        improved (bool, optional): If set to :obj:`True`, the layer computes
            :math:`\mathbf{\hat{A}}` as :math:`\mathbf{A} + 2\mathbf{I}`.
            (default: :obj:`False`)
        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`)
        add_self_loops (bool, optional): If set to :obj:`False`, will not add
            self-loops to the input graph. (default: :obj:`True`)
        normalize (bool, optional): Whether to add self-loops and compute
            symmetric normalization coefficients on the fly.
            (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`.

    Shapes:
        - **input:**
          node features :math:`(|\mathcal{V}|, F_{in})`,
          edge indices :math:`(2, |\mathcal{E}|)`,
          edge weights :math:`(|\mathcal{E}|)` *(optional)*
        - **output:** node features :math:`(|\mathcal{V}|, F_{out})`
    """
    _cached_edge_index: Optional[OptPairTensor]
    _cached_adj_t: Optional[SparseTensor]

    def __init__(
        self,
        in_channels: int,
        out_channels: int,
        improved: bool = False,
        cached: bool = False,
        add_self_loops: bool = True,
        normalize: bool = True,
        bias: bool = True,
        **kwargs,
    ):
        kwargs.setdefault('aggr', 'add')
        super().__init__(**kwargs)

        self.in_channels = in_channels
        self.out_channels = out_channels
        self.improved = improved
        self.cached = cached
        self.add_self_loops = add_self_loops
        self.normalize = normalize

        self._cached_edge_index = None
        self._cached_adj_t = None

        self.lin = Linear(in_channels, out_channels, bias=False,
                          weight_initializer='glorot')

        if bias:
            self.bias = Parameter(torch.empty(out_channels))
        else:
            self.register_parameter('bias', None)

        self.reset_parameters()

    def reset_parameters(self):
        super().reset_parameters()
        self.lin.reset_parameters()
        zeros(self.bias)
        self._cached_edge_index = None
        self._cached_adj_t = None

    def forward(self, x: Tensor, edge_index: Adj,
                edge_weight: OptTensor = None) -> Tensor:

        if isinstance(x, (tuple, list)):
            raise ValueError(f"'{self.__class__.__name__}' received a tuple "
                             f"of node features as input while this layer "
                             f"does not support bipartite message passing. "
                             f"Please try other layers such as 'SAGEConv' or "
                             f"'GraphConv' instead")

        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),
                        self.improved, self.add_self_loops, self.flow, 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),
                        self.improved, self.add_self_loops, self.flow, x.dtype)
                    if self.cached:
                        self._cached_adj_t = edge_index
                else:
                    edge_index = cache

        #sparse_tensor = x.coalesce()
        indices = edge_index#sparse_tensor.indices()
        values = edge_weight



        # for i in range(edge_index.shape[1]):
        #     node_from = edge_index[0, i].item()
        #     node_to = edge_index[1, i].item()
        #     value = edge_index[i].item()
        #     # if not (node_from, node_to) in self.node_weights.keys():
        #     #     self.node_weights[(node_from, node_to)] = [value]
        #     # else:
        #     #     self.node_weights[(node_from, node_to)].append(value)
        #     print(f"Value {value} corresponds to connection from node {node_from} to node {node_to}")

        x = self.lin(x)

        # propagate_type: (x: Tensor, edge_weight: OptTensor)
        out = self.propagate(edge_index, x=x, edge_weight=edge_weight, size=None)

        if self.bias is not None:
            out = out + self.bias

        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: SparseTensor, x: Tensor) -> Tensor:
        return spmm(adj_t, x, reduce=self.aggr)