model.py

"""RGCN layer implementation"""
from collections import defaultdict

import dgl
import dgl.function as fn
import dgl.nn as dglnn

import torch as th
import torch.nn as nn
import torch.nn.functional as F
import tqdm


class RelGraphConvLayer(nn.Module):
    r"""Relational graph convolution layer.

    Parameters
    ----------
    in_feat : int
        Input feature size.
    out_feat : int
        Output feature size.
    rel_names : list[str]
        Relation names.
    num_bases : int, optional
        Number of bases. If is none, use number of relations. Default: None.
    weight : bool, optional
        True if a linear layer is applied after message passing. Default: True
    bias : bool, optional
        True if bias is added. Default: True
    activation : callable, optional
        Activation function. Default: None
    self_loop : bool, optional
        True to include self loop message. Default: False
    dropout : float, optional
        Dropout rate. Default: 0.0
    """

    def __init__(
        self,
        in_feat,
        out_feat,
        rel_names,
        num_bases,
        *,
        weight=True,
        bias=True,
        activation=None,
        self_loop=False,
        dropout=0.0
    ):
        super(RelGraphConvLayer, self).__init__()
        self.in_feat = in_feat
        self.out_feat = out_feat
        self.rel_names = rel_names
        self.num_bases = num_bases
        self.bias = bias
        self.activation = activation
        self.self_loop = self_loop

        self.conv = dglnn.HeteroGraphConv(
            {
                rel: dglnn.GraphConv(
                    in_feat, out_feat, norm="right", weight=False, bias=False
                )
                for rel in rel_names
            }
        )

        self.use_weight = weight
        self.use_basis = num_bases < len(self.rel_names) and weight
        if self.use_weight:
            if self.use_basis:
                self.basis = dglnn.WeightBasis(
                    (in_feat, out_feat), num_bases, len(self.rel_names)
                )
            else:
                self.weight = nn.Parameter(
                    th.Tensor(len(self.rel_names), in_feat, out_feat)
                )
                nn.init.xavier_uniform_(
                    self.weight, gain=nn.init.calculate_gain("relu")
                )

        # bias
        if bias:
            self.h_bias = nn.Parameter(th.Tensor(out_feat))
            nn.init.zeros_(self.h_bias)

        # weight for self loop
        if self.self_loop:
            self.loop_weight = nn.Parameter(th.Tensor(in_feat, out_feat))
            nn.init.xavier_uniform_(
                self.loop_weight, gain=nn.init.calculate_gain("relu")
            )

        self.dropout = nn.Dropout(dropout)

    def forward(self, g, inputs):
        """Forward computation

        Parameters
        ----------
        g : DGLGraph
            Input graph.
        inputs : dict[str, torch.Tensor]
            Node feature for each node type.

        Returns
        -------
        dict[str, torch.Tensor]
            New node features for each node type.
        """
        g = g.local_var()
        if self.use_weight:
            weight = self.basis() if self.use_basis else self.weight
            wdict = {
                self.rel_names[i]: {"weight": w.squeeze(0)}
                for i, w in enumerate(th.split(weight, 1, dim=0))
            }
        else:
            wdict = {}

        if g.is_block:
            inputs_src = inputs
            inputs_dst = {
                k: v[: g.number_of_dst_nodes(k)] for k, v in inputs.items()
            }
        else:
            inputs_src = inputs_dst = inputs

        hs = self.conv(g, inputs, mod_kwargs=wdict)

        def _apply(ntype, h):
            if self.self_loop:
                h = h + th.matmul(inputs_dst[ntype], self.loop_weight)
            if self.bias:
                h = h + self.h_bias
            if self.activation:
                h = self.activation(h)
            return self.dropout(h)

        return {ntype: _apply(ntype, h) for ntype, h in hs.items()}


class RelGraphConvLayerHeteroAPI(nn.Module):
    r"""Relational graph convolution layer.

    Parameters
    ----------
    in_feat : int
        Input feature size.
    out_feat : int
        Output feature size.
    rel_names : list[str]
        Relation names.
    num_bases : int, optional
        Number of bases. If is none, use number of relations. Default: None.
    weight : bool, optional
        True if a linear layer is applied after message passing. Default: True
    bias : bool, optional
        True if bias is added. Default: True
    activation : callable, optional
        Activation function. Default: None
    self_loop : bool, optional
        True to include self loop message. Default: False
    dropout : float, optional
        Dropout rate. Default: 0.0
    """

    def __init__(
        self,
        in_feat,
        out_feat,
        rel_names,
        num_bases,
        *,
        weight=True,
        bias=True,
        activation=None,
        self_loop=False,
        dropout=0.0
    ):
        super(RelGraphConvLayerHeteroAPI, self).__init__()
        self.in_feat = in_feat
        self.out_feat = out_feat
        self.rel_names = rel_names
        self.num_bases = num_bases
        self.bias = bias
        self.activation = activation
        self.self_loop = self_loop

        self.use_weight = weight
        self.use_basis = num_bases < len(self.rel_names) and weight
        if self.use_weight:
            if self.use_basis:
                self.basis = dglnn.WeightBasis(
                    (in_feat, out_feat), num_bases, len(self.rel_names)
                )
            else:
                self.weight = nn.Parameter(
                    th.Tensor(len(self.rel_names), in_feat, out_feat)
                )
                nn.init.xavier_uniform_(
                    self.weight, gain=nn.init.calculate_gain("relu")
                )

        # bias
        if bias:
            self.h_bias = nn.Parameter(th.Tensor(out_feat))
            nn.init.zeros_(self.h_bias)

        # weight for self loop
        if self.self_loop:
            self.loop_weight = nn.Parameter(th.Tensor(in_feat, out_feat))
            nn.init.xavier_uniform_(
                self.loop_weight, gain=nn.init.calculate_gain("relu")
            )

        self.dropout = nn.Dropout(dropout)

    def forward(self, g, inputs):
        """Forward computation

        Parameters
        ----------
        g : DGLGraph
            Input graph.
        inputs : dict[str, torch.Tensor]
            Node feature for each node type.

        Returns
        -------
        dict[str, torch.Tensor]
            New node features for each node type.
        """
        g = g.local_var()
        if self.use_weight:
            weight = self.basis() if self.use_basis else self.weight
            wdict = {
                self.rel_names[i]: {"weight": w.squeeze(0)}
                for i, w in enumerate(th.split(weight, 1, dim=0))
            }
        else:
            wdict = {}

        inputs_src = inputs_dst = inputs

        for srctype, _, _ in g.canonical_etypes:
            g.nodes[srctype].data["h"] = inputs[srctype]

        if self.use_weight:
            g.apply_edges(fn.copy_u("h", "m"))
            m = g.edata["m"]
            for rel in g.canonical_etypes:
                _, etype, _ = rel
                g.edges[rel].data["h*w_r"] = th.matmul(
                    m[rel], wdict[etype]["weight"]
                )
        else:
            g.apply_edges(fn.copy_u("h", "h*w_r"))

        g.update_all(fn.copy_e("h*w_r", "m"), fn.sum("m", "h"))

        def _apply(ntype):
            h = g.nodes[ntype].data["h"]
            if self.self_loop:
                h = h + th.matmul(inputs_dst[ntype], self.loop_weight)
            if self.bias:
                h = h + self.h_bias
            if self.activation:
                h = self.activation(h)
            return self.dropout(h)

        return {ntype: _apply(ntype) for ntype in g.dsttypes}


class RelGraphEmbed(nn.Module):
    r"""Embedding layer for featureless heterograph."""

    def __init__(
        self, g, embed_size, embed_name="embed", activation=None, dropout=0.0
    ):
        super(RelGraphEmbed, self).__init__()
        self.g = g
        self.embed_size = embed_size
        self.embed_name = embed_name
        self.activation = activation
        self.dropout = nn.Dropout(dropout)

        # create weight embeddings for each node for each relation
        self.embeds = nn.ParameterDict()
        for ntype in g.ntypes:
            embed = nn.Parameter(th.Tensor(g.num_nodes(ntype), self.embed_size))
            nn.init.xavier_uniform_(embed, gain=nn.init.calculate_gain("relu"))
            self.embeds[ntype] = embed

    def forward(self, block=None):
        """Forward computation

        Parameters
        ----------
        block : DGLGraph, optional
            If not specified, directly return the full graph with embeddings stored in
            :attr:`embed_name`. Otherwise, extract and store the embeddings to the block
            graph and return.

        Returns
        -------
        DGLGraph
            The block graph fed with embeddings.
        """
        return self.embeds


class EntityClassify(nn.Module):
    def __init__(
        self,
        g,
        h_dim,
        out_dim,
        num_bases,
        num_hidden_layers=1,
        dropout=0,
        use_self_loop=False,
    ):
        super(EntityClassify, self).__init__()
        self.g = g
        self.h_dim = h_dim
        self.out_dim = out_dim
        self.rel_names = list(set(g.etypes))
        self.rel_names.sort()
        if num_bases < 0 or num_bases > len(self.rel_names):
            self.num_bases = len(self.rel_names)
        else:
            self.num_bases = num_bases
        self.num_hidden_layers = num_hidden_layers
        self.dropout = dropout
        self.use_self_loop = use_self_loop

        self.embed_layer = RelGraphEmbed(g, self.h_dim)
        self.layers = nn.ModuleList()
        # i2h
        self.layers.append(
            RelGraphConvLayer(
                self.h_dim,
                self.h_dim,
                self.rel_names,
                self.num_bases,
                activation=F.relu,
                self_loop=self.use_self_loop,
                dropout=self.dropout,
                weight=False,
            )
        )
        # h2h
        for i in range(self.num_hidden_layers):
            self.layers.append(
                RelGraphConvLayer(
                    self.h_dim,
                    self.h_dim,
                    self.rel_names,
                    self.num_bases,
                    activation=F.relu,
                    self_loop=self.use_self_loop,
                    dropout=self.dropout,
                )
            )
        # h2o
        self.layers.append(
            RelGraphConvLayer(
                self.h_dim,
                self.out_dim,
                self.rel_names,
                self.num_bases,
                activation=None,
                self_loop=self.use_self_loop,
            )
        )

    def forward(self, h=None, blocks=None):
        if h is None:
            # full graph training
            h = self.embed_layer()
        if blocks is None:
            # full graph training
            for layer in self.layers:
                h = layer(self.g, h)
        else:
            # minibatch training
            for layer, block in zip(self.layers, blocks):
                h = layer(block, h)
        return h

    def inference(self, g, batch_size, device, num_workers, x=None):
        """Minibatch inference of final representation over all node types.

        ***NOTE***
        For node classification, the model is trained to predict on only one node type's
        label.  Therefore, only that type's final representation is meaningful.
        """

        if x is None:
            x = self.embed_layer()

        for l, layer in enumerate(self.layers):
            y = {
                k: th.zeros(
                    g.num_nodes(k),
                    self.h_dim if l != len(self.layers) - 1 else self.out_dim,
                )
                for k in g.ntypes
            }

            sampler = dgl.dataloading.MultiLayerFullNeighborSampler(1)
            dataloader = dgl.dataloading.DataLoader(
                g,
                {k: th.arange(g.num_nodes(k)) for k in g.ntypes},
                sampler,
                batch_size=batch_size,
                shuffle=True,
                drop_last=False,
                num_workers=num_workers,
            )

            for input_nodes, output_nodes, blocks in tqdm.tqdm(dataloader):
                block = blocks[0].to(device)

                h = {
                    k: x[k][input_nodes[k]].to(device)
                    for k in input_nodes.keys()
                }
                h = layer(block, h)

                for k in output_nodes.keys():
                    y[k][output_nodes[k]] = h[k].cpu()

            x = y
        return y


class EntityClassify_HeteroAPI(nn.Module):
    def __init__(
        self,
        g,
        h_dim,
        out_dim,
        num_bases,
        num_hidden_layers=1,
        dropout=0,
        use_self_loop=False,
    ):
        super(EntityClassify_HeteroAPI, self).__init__()
        self.g = g
        self.h_dim = h_dim
        self.out_dim = out_dim
        self.rel_names = list(set(g.etypes))
        self.rel_names.sort()
        if num_bases < 0 or num_bases > len(self.rel_names):
            self.num_bases = len(self.rel_names)
        else:
            self.num_bases = num_bases
        self.num_hidden_layers = num_hidden_layers
        self.dropout = dropout
        self.use_self_loop = use_self_loop

        self.embed_layer = RelGraphEmbed(g, self.h_dim)
        self.layers = nn.ModuleList()
        # i2h
        self.layers.append(
            RelGraphConvLayerHeteroAPI(
                self.h_dim,
                self.h_dim,
                self.rel_names,
                self.num_bases,
                activation=F.relu,
                self_loop=self.use_self_loop,
                dropout=self.dropout,
                weight=False,
            )
        )
        # h2h
        for i in range(self.num_hidden_layers):
            self.layers.append(
                RelGraphConvLayerHeteroAPI(
                    self.h_dim,
                    self.h_dim,
                    self.rel_names,
                    self.num_bases,
                    activation=F.relu,
                    self_loop=self.use_self_loop,
                    dropout=self.dropout,
                )
            )
        # h2o
        self.layers.append(
            RelGraphConvLayerHeteroAPI(
                self.h_dim,
                self.out_dim,
                self.rel_names,
                self.num_bases,
                activation=None,
                self_loop=self.use_self_loop,
            )
        )

    def forward(self, h=None, blocks=None):
        if h is None:
            # full graph training
            h = self.embed_layer()
        if blocks is None:
            # full graph training
            for layer in self.layers:
                h = layer(self.g, h)
        else:
            # minibatch training
            for layer, block in zip(self.layers, blocks):
                h = layer(block, h)
        return h

    def inference(self, g, batch_size, device, num_workers, x=None):
        """Minibatch inference of final representation over all node types.

        ***NOTE***
        For node classification, the model is trained to predict on only one node type's
        label.  Therefore, only that type's final representation is meaningful.
        """

        if x is None:
            x = self.embed_layer()

        for l, layer in enumerate(self.layers):
            y = {
                k: th.zeros(
                    g.num_nodes(k),
                    self.h_dim if l != len(self.layers) - 1 else self.out_dim,
                )
                for k in g.ntypes
            }

            sampler = dgl.dataloading.MultiLayerFullNeighborSampler(1)
            dataloader = dgl.dataloading.DataLoader(
                g,
                {k: th.arange(g.num_nodes(k)) for k in g.ntypes},
                sampler,
                batch_size=batch_size,
                shuffle=True,
                drop_last=False,
                num_workers=num_workers,
            )

            for input_nodes, output_nodes, blocks in tqdm.tqdm(dataloader):
                block = blocks[0].to(device)

                h = {
                    k: x[k][input_nodes[k]].to(device)
                    for k in input_nodes.keys()
                }
                h = layer(block, h)

                for k in h.keys():
                    y[k][output_nodes[k]] = h[k].cpu()

            x = y
        return y