gin_conv_weight.py

from typing import Callable, Optional, Union

import torch
from torch import Tensor
from torch_sparse import SparseTensor, matmul

from torch_geometric.nn.conv import MessagePassing
from torch_geometric.nn.dense.linear import Linear
from torch_geometric.typing import Adj, OptPairTensor, OptTensor, Size

from ..inits import reset


class GINConv_w(MessagePassing):
    r"""The graph isomorphism operator from the `"How Powerful are
    Graph Neural Networks?" <https://arxiv.org/abs/1810.00826>`_ paper

    .. math::
        \mathbf{x}^{\prime}_i = h_{\mathbf{\Theta}} \left( (1 + \epsilon) \cdot
        \mathbf{x}_i + \sum_{j \in \mathcal{N}(i)} \mathbf{x}_j \right)

    or

    .. math::
        \mathbf{X}^{\prime} = h_{\mathbf{\Theta}} \left( \left( \mathbf{A} +
        (1 + \epsilon) \cdot \mathbf{I} \right) \cdot \mathbf{X} \right),

    here :math:`h_{\mathbf{\Theta}}` denotes a neural network, *.i.e.* an MLP.

    Args:
        nn (torch.nn.Module): A neural network :math:`h_{\mathbf{\Theta}}` that
            maps node features :obj:`x` of shape :obj:`[-1, in_channels]` to
            shape :obj:`[-1, out_channels]`, *e.g.*, defined by
            :class:`torch.nn.Sequential`.
        eps (float, optional): (Initial) :math:`\epsilon`-value.
            (default: :obj:`0.`)
        train_eps (bool, optional): If set to :obj:`True`, :math:`\epsilon`
            will be a trainable parameter. (default: :obj:`False`)
        **kwargs (optional): Additional arguments of
            :class:`torch_geometric.nn.conv.MessagePassing`.

    Shapes:
        - **input:**
          node features :math:`(|\mathcal{V}|, F_{in})` or
          :math:`((|\mathcal{V_s}|, F_{s}), (|\mathcal{V_t}|, F_{t}))`
          if bipartite,
          edge indices :math:`(2, |\mathcal{E}|)`
        - **output:** node features :math:`(|\mathcal{V}|, F_{out})` or
          :math:`(|\mathcal{V}_t|, F_{out})` if bipartite
    """
    def __init__(self, nn: Callable, eps: float = 0., train_eps: bool = False,
                 **kwargs):
        kwargs.setdefault('aggr', 'add')
        super().__init__(**kwargs)
        self.nn = nn
        self.initial_eps = eps
        if train_eps:
            self.eps = torch.nn.Parameter(torch.Tensor([eps]))
        else:
            self.register_buffer('eps', torch.Tensor([eps]))
        self.reset_parameters()

    def reset_parameters(self):
        reset(self.nn)
        self.eps.data.fill_(self.initial_eps)

    def forward(self, x: Union[Tensor, OptPairTensor], edge_index: Adj, edge_weight: OptTensor = None,
                size: Size = None) -> Tensor:
        """"""
        if isinstance(x, Tensor):
            x: OptPairTensor = (x, x)

        # propagate_type: (x: OptPairTensor)
        out = self.propagate(edge_index, x=x, edge_weight=edge_weight, size=size)

        x_r = x[1]
        if x_r is not None:
            out += (1 + self.eps) * x_r

        return self.nn(out)

    # def message(self, x_j: Tensor) -> Tensor:
    #     return x_j

    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: OptPairTensor) -> Tensor:
        adj_t = adj_t.set_value(None, layout=None)
        return matmul(adj_t, x[0], reduce=self.aggr)

    def __repr__(self) -> str:
        return f'{self.__class__.__name__}(nn={self.nn})'