1_basics.py

"""
.. currentmodule:: dgl

Working with Heterogeneous Graphs in DGL
========================================

**Author**: Quan Gan, `Minjie Wang <https://jermainewang.github.io/>`_, Mufei Li,
George Karypis, Zheng Zhang

Heterogeneous graphs, or **heterographs** for short, are graphs that contain
different types of nodes and edges. The different types of nodes and edges tend
to have different types of attributes that are designed to capture the
characteristics of each node and edge type. Moreoever, within the context of
graph neural networks, depending on their complexity, certain node and edge types
may need to be modeled with representations that have different number of dimensions.

DGL supports graph neural network computations on such heterogeneous graphs, by
using the heterograph class and its associated API.

In this tutorial, you will learn:

* Examples of heterogenous graph data and what are the typical applications?

* Create and manipulate a heterograph in DGL.

* Implement `Relational-GCN <https://arxiv.org/abs/1703.06103>`_, a popular GNN model,
  for heterograph input.

* Train the model to solve a node classification task.
"""

###############################################################################
# Examples of Heterograph
# -----------------------
# Many real-world graph data represent relations among various types of entities.
# In this section, we give several real-world cases that can have their data
# represented as heterographs.
#
# **Citation graph** The `ACM dataset <https://aminer.org/citation>`_ contains two
# million papers, with their authors, publication venues and the other papers
# they cited. This information can be represented as a heterogeneous graph.
#
# Figure 1 depicts several entities in this dataset and the relations among them.
# This graph has three types of entities corresponding to
#
# * Papers,
#
# * Authors, and
#
# * Publication venues
#
# It also contain three types of edges connecting
#
# * Authors with papers corresponding to *written-by* relations,
#
# * Papers with publication venues corresponding to *published-in* relations, and
#
# * Papers with other papers corresponding to *cited-by* relations.
#
# .. figure:: https://s3.us-east-2.amazonaws.com/dgl.ai/tutorial/hetero/acm-example.png
#
#    Figure 1.  A heterograph modeling of some of the entities and relations in
#    the ACM dataset (taken from `Shi et al., 2015 <https://arxiv.org/pdf/1511.04854.pdf>`_).
#
# **Recommender systems** The datasets used in recommender systems often contain
# interactions between users and items, such as those corresponding to the
# ratings that users have provided to movies.  Such interactions also be modeled
# via heterographs.
#
# The nodes in those heterographs will have two types: *users* and *movies*.  The edges
# will correspond to the user-movie interactions. Furthermore, if an interaction is
# marked with a rating, then each rating value could correspond to a different edge type.
# Figure 2 shows an example.
#
# .. figure:: https://s3.us-east-2.amazonaws.com/dgl.ai/tutorial/hetero/recsys-example.png
#
#    Figure 2. User-item interactions modeled as a heterograph.
#
# **Knowledge graph** Knowledge graphs are inherently heterogenous. For example in
# Wikidata, Barack Obama (item Q76) is an instance of human, which could be viewed as
# the entity class, whose spouse (item P26) is Michelle Obama (item Q13133) and
# occupation (item P106) is politician (item Q82955). The relations are shown in Figure 3.
#
# .. figure:: https://s3.us-east-2.amazonaws.com/dgl.ai/tutorial/hetero/kg-example.png
#
#    Figure 3. Wikidata knowledge graph.

###############################################################################
# Creating a heterograph in DGL
# -----------------------------
# One can create a heterograph in DGL using the :func:`dgl.heterograph` API.
# The argument to :func:`dgl.heterograph` is a dictionary. The keys are tuples
# in the form of ``(srctype, edgetype, dsttype)`` specifying the relation name
# and the two entity types it connects.  We call such tuples *canonical edge
# types*. The values are data to initialize the graph structures, i.e. which
# nodes the edges actually connect.
#
# For instance, The following code creates the user-movie rating graph in
# Figure 2.

# Each value of the dictionary is a list of edge tuples.
# Nodes are integer IDs starting from zero. Nodes IDs of different types have
# separate countings.
import dgl

ratings = dgl.heterograph(
    {('user', '+1', 'movie') : [(0, 0), (0, 1), (1, 0)],
     ('user', '-1', 'movie') : [(2, 1)]})

###############################################################################
# DGL supports creating a graph from a variety of data sources:

# the following codes create the same graph as the above

# creating from scipy matrix
import scipy.sparse as sp
plus1 = sp.coo_matrix(([1, 1, 1], ([0, 0, 1], [0, 1, 0])), shape=(3, 2))
minus1 = sp.coo_matrix(([1], ([2], [1])), shape=(3, 2))
ratings = dgl.heterograph(
    {('user', '+1', 'movie') : plus1,
     ('user', '-1', 'movie') : minus1})

# creating from networkx graph
import networkx as nx
plus1 = nx.DiGraph()
plus1.add_nodes_from(['u0', 'u1', 'u2'], bipartite=0)
plus1.add_nodes_from(['m0', 'm1'], bipartite=1)
plus1.add_edges_from([('u0', 'm0'), ('u0', 'm1'), ('u1', 'm0')])
# To simplify the example, we reuse the minus1 object.
# This also means that you could use different sources of graph data
# for different relations.
ratings = dgl.heterograph(
    {('user', '+1', 'movie') : plus1,
     ('user', '-1', 'movie') : minus1})

# creating from edge indices
ratings = dgl.heterograph(
    {('user', '+1', 'movie') : ([0, 0, 1], [0, 1, 0]),
     ('user', '-1', 'movie') : ([2], [1])})

###############################################################################
# Manipulating heterograph
# ------------------------
# Let us create a more realistic heterograph using the ACM dataset. First we
# need to download the dataset as follows:

import scipy.io
import urllib.request

data_url = 'https://s3.us-east-2.amazonaws.com/dgl.ai/dataset/ACM.mat'
data_file_path = '/tmp/ACM.mat'

urllib.request.urlretrieve(data_url, data_file_path)
data = scipy.io.loadmat(data_file_path)
print(list(data.keys()))

###############################################################################
# The dataset stores node information by their types: ``P`` for paper, ``A``
# for author, ``C`` for conference, ``L`` for subject code, etc. The relations
# are stored as scipy sparse matrix under key ``XvsY``, where ``X`` and ``Y``
# could be any of the node type codes.
#
# The following codes print out some statistics about the paper-author relation.

print(type(data['PvsA']))
print('#Papers:', data['PvsA'].shape[0])
print('#Authors:', data['PvsA'].shape[1])
print('#Links:', data['PvsA'].nnz)

###############################################################################
# Converting this scipy matrix to a heterograph in DGL is straightforward:

pa_g = dgl.heterograph({('paper', 'written-by', 'author') : data['PvsA']})
# equivalent (shorter) API for creating heterograph with two node types:
pa_g = dgl.bipartite(data['PvsA'], 'paper', 'written-by', 'author')

###############################################################################
# We can easily print out the type names and other structural information.

print('Node types:', pa_g.ntypes)
print('Edge types:', pa_g.etypes)
print('Canonical edge types:', pa_g.canonical_etypes)

# Nodes/edges are assigned integer IDs starting from zero and each type has its own counting.
# To distinguish the nodes/edges of different types, specify the type name as the argument.
print(pa_g.number_of_nodes('paper'))
# Canonical edge type name can be shortened to only one edge type name if it is
# uniquely distinguishable.
print(pa_g.number_of_edges(('paper', 'written-by', 'author')))
print(pa_g.number_of_edges('written-by'))
print(pa_g.successors(1, etype='written-by'))  # get the authors that write paper #1

# Type name argument could be omitted whenever the behavior is unambiguous.
print(pa_g.number_of_edges())  # only one edge type, the edge type argument could be omitted

###############################################################################
# Homogeneous graph is just a special case of a heterograph with only one type
# of nodes and edges. In this case, all the APIs are exactly the same as in
# :class:`DGLGraph`.

# paper-citing-paper graph is a homogeneous graph
pp_g = dgl.heterograph({('paper', 'citing', 'paper') : data['PvsP']})
# equivalent (shorter) API for creating homogeneous graph
pp_g = dgl.graph(data['PvsP'], 'paper', 'cite')

# All the ntype and etype argument could be omitted because the behavior is unambiguous.
print(pp_g.number_of_nodes())
print(pp_g.number_of_edges())
print(pp_g.successors(3))

###############################################################################
# We then create a subset of the ACM graph using the paper-author, paper-paper
# and paper-subject relations.  Meanwhile, we should also add the reverse
# relations to prepare for the later sections.

G = dgl.heterograph({
        ('paper', 'written-by', 'author') : data['PvsA'],
        ('author', 'writing', 'paper') : data['PvsA'].transpose(),
        ('paper', 'citing', 'paper') : data['PvsP'],
        ('paper', 'cited', 'paper') : data['PvsP'].transpose(),
        ('paper', 'is-about', 'subject') : data['PvsL'],
        ('subject', 'has', 'paper') : data['PvsL'].transpose(),
    })

print(G)

###############################################################################
# **Metagraph** (or network schema) is a useful summary of a heterograph.
# Serving as a template for a heterograph, it tells how many types of objects
# exist in the network and where the possible links exist.
#
# DGL provides easy access to the metagraph, which could be visualized using
# external tools:

# draw the metagraph using graphviz
import pygraphviz as pgv
def plot_graph(nxg):
    ag = pgv.AGraph(strict=False, directed=True)
    for u, v, k in nxg.edges(keys=True):
        ag.add_edge(u, v, label=k)
    ag.layout('dot')
    ag.draw('graph.png')

plot_graph(G.metagraph)

###############################################################################
# Learning tasks associated with heterographs
# -------------------------------------------
# Some of the typical learning tasks that involve heterographs include:
#
# * *Node classification/regression*, to predict the class of each node or
#   estimate a value associated with it.
#
# * *Link prediction*: The task is to predict if there is an edge of a certain
#   type between a pair of nodes, or predict which other nodes a particular
#   node is connected with (and optionally the edge types of such connections).
#
# * *Graph classification/regression*: The task is to assign an entire
#   heterograph into one of the target classes or to estimate a numerical
#   value associated with it.
#
# In this tutorial, we designed a simple example for the first task.
#
# A semi-supervised node classification example
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
# Our goal is to predict the publishing conference of a paper using the ACM
# academic graph we just created. To further simplify the task, we only focus
# on papers published in three conferences: *KDD*, *ICML*, and *VLDB*. All
# the other papers are not labeled, making it a semi-supervised setting.
#
# The following codes extract those papers from the raw dataset and prepare
# the training/validation/testing split.

import numpy as np
import torch
import torch.nn as nn
import torch.nn.functional as F

pvc = data['PvsC'].tocsr()
# find all papers published in KDD, ICML, VLDB
c_selected = [0, 11, 13]  # KDD, ICML, VLDB
p_selected = pvc[:, c_selected].tocoo()
# generate labels
labels = pvc.indices
labels[labels == 11] = 1
labels[labels == 13] = 2
labels = torch.tensor(labels).long()

# generate train/val/test split
pid = p_selected.row
shuffle = np.random.permutation(pid)
train_idx = torch.tensor(shuffle[0:800]).long()
val_idx = torch.tensor(shuffle[800:900]).long()
test_idx = torch.tensor(shuffle[900:]).long()

###############################################################################
# Relational-GCN on heterograph
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
# We use `Relational-GCN <https://arxiv.org/abs/1703.06103>`_ to learn the
# representation of nodes in the graph. Its message passing equation is as
# follows:
#
# .. math::
#
#    h_i^{(l+1)} = \sigma\left(\sum_{r\in \mathcal{R}}
#    \sum_{j\in\mathcal{N}_r(i)}W_r^{(l)}h_j^{(l)}\right)
#
# Breaking down the equation, we see that there are two parts in the
# computation:
#
# (i) message computation and aggregation within each relation :math:`r`, and
#
# (ii) reduction that merges the results from multiple relations.
#
# Following this intuition, we perform message passing on a heterograph in
# two steps:
#
# (i) per-edge-type message passing, and
#
# (ii) type wise reduction:

import dgl.function as fn

class HeteroRGCNLayer(nn.Module):
    def __init__(self, in_size, out_size, etypes):
        super(HeteroRGCNLayer, self).__init__()
        # W_r for each relation
        self.weight = nn.ModuleDict({
                name : nn.Linear(in_size, out_size) for name in etypes
            })

    def forward(self, G, feat_dict):
        # The input is a dictionary of node features for each type
        funcs = {}
        for srctype, etype, dsttype in G.canonical_etypes:
            # Compute W_r * h
            Wh = self.weight[etype](feat_dict[srctype])
            # Save it in graph for message passing
            G.nodes[srctype].data['Wh_%s' % etype] = Wh
            # Specify per-relation message passing functions: (message_func, reduce_func).
            # Note that the results are saved to the same destination feature 'h', which
            # hints the type wise reducer for aggregation.
            funcs[etype] = (fn.copy_u('Wh_%s' % etype, 'm'), fn.mean('m', 'h'))
        # Trigger message passing of multiple types.
        # The first argument is the message passing functions for each relation.
        # The second one is the type wise reducer, could be "sum", "max",
        # "min", "mean", "stack"
        G.multi_update_all(funcs, 'sum')
        # return the updated node feature dictionary
        return {ntype : G.nodes[ntype].data['h'] for ntype in G.ntypes}

###############################################################################
# We then create a simple GNN by stacking two ``HeteroRGCNLayer``. Since the
# nodes do not have input features, we simply make their embeddings trainable.

class HeteroRGCN(nn.Module):
    def __init__(self, G, in_size, hidden_size, out_size):
        super(HeteroRGCN, self).__init__()
        # Use trainable node embeddings as featureless inputs.
        embed_dict = {ntype : nn.Parameter(torch.Tensor(G.number_of_nodes(ntype), in_size))
                      for ntype in G.ntypes}
        for key, embed in embed_dict.items():
            nn.init.xavier_uniform_(embed)
        self.embed = nn.ParameterDict(embed_dict)
        # create layers
        self.layer1 = HeteroRGCNLayer(in_size, hidden_size, G.etypes)
        self.layer2 = HeteroRGCNLayer(hidden_size, out_size, G.etypes)

    def forward(self, G):
        h_dict = self.layer1(G, self.embed)
        h_dict = {k : F.leaky_relu(h) for k, h in h_dict.items()}
        h_dict = self.layer2(G, h_dict)
        # get paper logits
        return h_dict['paper']

###############################################################################
# Train and evaluate
# ~~~~~~~~~~~~~~~~~~
# We then train and evaluate this network.

# Create the model. The output has 3 logits for 3 classes.
model = HeteroRGCN(G, 10, 10, 3)

opt = torch.optim.Adam(model.parameters(), lr=0.01, weight_decay=5e-4)

best_val_acc = 0
best_test_acc = 0

for epoch in range(100):
    logits = model(G)
    # The loss is computed only for labeled nodes.
    loss = F.cross_entropy(logits[train_idx], labels[train_idx])

    pred = logits.argmax(1)
    train_acc = (pred[train_idx] == labels[train_idx]).float().mean()
    val_acc = (pred[val_idx] == labels[val_idx]).float().mean()
    test_acc = (pred[test_idx] == labels[test_idx]).float().mean()

    if best_val_acc < val_acc:
        best_val_acc = val_acc
        best_test_acc = test_acc

    opt.zero_grad()
    loss.backward()
    opt.step()

    if epoch % 5 == 0:
        print('Loss %.4f, Train Acc %.4f, Val Acc %.4f (Best %.4f), Test Acc %.4f (Best %.4f)' % (
            loss.item(),
            train_acc.item(),
            val_acc.item(),
            best_val_acc.item(),
            test_acc.item(),
            best_test_acc.item(),
        ))

###############################################################################
# What's next?
# ------------
# * Check out our full implementation in PyTorch
#   `here <https://github.com/dmlc/dgl/tree/master/examples/pytorch/rgcn-hetero>`_.
#
# * We also provide the following model examples:
#
#   * `Graph Convolutional Matrix Completion <https://arxiv.org/abs/1706.02263>_`,
#     which we implement in MXNet
#     `here <https://github.com/dmlc/dgl/tree/v0.4.0/examples/mxnet/gcmc>`_.
#
#   * `Heterogeneous Graph Attention Network <https://arxiv.org/abs/1903.07293>`_
#     requires transforming a heterograph into a homogeneous graph according to
#     a given metapath (i.e. a path template consisting of edge types).  We
#     provide :func:`dgl.transform.metapath_reachable_graph` to do this.  See full
#     implementation
#     `here <https://github.com/dmlc/dgl/tree/master/examples/pytorch/han>`_.
#
#   * `Metapath2vec <https://dl.acm.org/citation.cfm?id=3098036>`_ requires
#     generating random walk paths according to a given metapath.  Please
#     refer to the full metapath2vec implementation
#     `here <https://github.com/dmlc/dgl/tree/master/examples/pytorch/metapath2vec>`_.
#
# * :doc:`Full heterograph API reference <../../api/python/heterograph>`.