weighted_gat.py

# -*- coding: utf-8 -*-
"""
Created on 5/5/2019
@author: RuihongQiu
"""

import torch
from torch.nn import Parameter
import torch.nn.functional as F
from torch_geometric.nn.conv import MessagePassing
from torch_geometric.utils import remove_self_loops, add_self_loops, softmax
from torch_geometric.nn.inits import glorot, zeros

from add_self_loops_partial import add_self_loops_partial


class WeightedGATConv(MessagePassing):
    r"""The graph attentional operator from the `"Graph Attention Networks"
    <https://arxiv.org/abs/1710.10903>`_ paper

    .. math::
        \mathbf{x}^{\prime}_i = \alpha_{i,i}\mathbf{\Theta}\mathbf{x}_{i} +
        \sum_{j \in \mathcal{N}(i)} \alpha_{i,j}\mathbf{\Theta}\mathbf{x}_{j},

    where the attention coefficients :math:`\alpha_{i,j}` are computed as

    .. math::
        \alpha_{i,j} =
        \frac{
        \exp\left(\mathrm{LeakyReLU}\left(\mathbf{a}^{\top}
        [\mathbf{\Theta}\mathbf{x}_i \, \Vert \, \mathbf{\Theta}\mathbf{x}_j]
        \right)\right)}
        {\sum_{k \in \mathcal{N}(i) \cup \{ i \}}
        \exp\left(\mathrm{LeakyReLU}\left(\mathbf{a}^{\top}
        [\mathbf{\Theta}\mathbf{x}_i \, \Vert \, \mathbf{\Theta}\mathbf{x}_k]
        \right)\right)}.

    Args:
        in_channels (int): Size of each input sample.
        out_channels (int): Size of each output sample.
        heads (int, optional): Number of multi-head-attentions.
            (default: :obj:`1`)
        concat (bool, optional): If set to :obj:`False`, the multi-head
        attentions are averaged instead of concatenated. (default: :obj:`True`)
        negative_slope (float, optional): LeakyReLU angle of the negative
            slope. (default: :obj:`0.2`)
        dropout (float, optional): Dropout probability of the normalized
            attention coefficients which exposes each node to a stochastically
            sampled neighborhood during training. (default: :obj:`0`)
        bias (bool, optional): If set to :obj:`False`, the layer will not learn
            an additive bias. (default: :obj:`True`)
    """

    def __init__(self,
                 in_channels,
                 out_channels,
                 heads=1,
                 concat=True,
                 negative_slope=0.2,
                 dropout=0,
                 bias=True,
                 weighted=True):
        super(WeightedGATConv, self).__init__('add')

        self.weighted = weighted
        self.in_channels = in_channels
        self.out_channels = out_channels
        self.heads = heads
        self.concat = concat
        self.negative_slope = negative_slope
        self.dropout = dropout

        self.weight = Parameter(
            torch.Tensor(in_channels, heads * out_channels))
        self.att = Parameter(torch.Tensor(1, heads, 2 * out_channels + 1))

        if bias and concat:
            self.bias = Parameter(torch.Tensor(heads * out_channels))
        elif bias and not concat:
            self.bias = Parameter(torch.Tensor(out_channels))
        else:
            self.register_parameter('bias', None)

        self.reset_parameters()

    def reset_parameters(self):
        glorot(self.weight)
        glorot(self.att)
        zeros(self.bias)

    def forward(self, x, edge_index, edge_attr=None):
        """"""
        edge_index, edge_attr = add_self_loops_partial(edge_index, edge_attr)

        x = torch.mm(x, self.weight).view(-1, self.heads, self.out_channels)
        return self.propagate(edge_index, x=x, num_nodes=edge_index.max() + 1, edge_attr=edge_attr)

    def message(self, x_i, x_j, edge_index, num_nodes, edge_attr):
        # Compute attention coefficients.
        if edge_attr is not None:
            # alpha = ((torch.cat([x_i, x_j], dim=-1) * self.att) * edge_attr.view(-1, 1, 1)).sum(dim=-1)
            alpha = (torch.cat([x_i, x_j, edge_attr.view(-1, 1).repeat(1, x_i.shape[1]).view(-1, x_i.shape[1], 1)],
                               dim=-1) * self.att).sum(dim=-1)
        else:
            alpha = (torch.cat([x_i, x_j], dim=-1) * self.att).sum(dim=-1)
        alpha = F.leaky_relu(alpha, self.negative_slope)
        alpha = softmax(alpha, edge_index[0], num_nodes)

        # Sample attention coefficients stochastically.
        if self.training and self.dropout > 0:
            alpha = F.dropout(alpha, p=self.dropout, training=True)

        return x_j * alpha.view(-1, self.heads, 1)

    def update(self, aggr_out):
        if self.concat is True:
            aggr_out = aggr_out.view(-1, self.heads * self.out_channels)
        else:
            aggr_out = aggr_out.mean(dim=1)

        if self.bias is not None:
            aggr_out = aggr_out + self.bias
        return aggr_out

    def __repr__(self):
        return '{}({}, {}, heads={})'.format(self.__class__.__name__,
                                             self.in_channels,
                                             self.out_channels, self.heads)