Task3 基于图神经网络的节点表征学习

获取并分析数据集

from torch_geometric.datasets import Planetoid
from torch_geometric.transforms import NormalizeFeatures

dataset = Planetoid(root='data/Planetoid', name='Cora', transform=NormalizeFeatures())

print()
print(f'Dataset: {dataset}:')
print('======================')
print(f'Number of graphs: {len(dataset)}')
print(f'Number of features: {dataset.num_features}')
print(f'Number of classes: {dataset.num_classes}')

data = dataset[0]  # Get the first graph object.

print()
print(data)
print('======================')

# Gather some statistics about the graph.
print(f'Number of nodes: {data.num_nodes}')
print(f'Number of edges: {data.num_edges}')
print(f'Average node degree: {data.num_edges / data.num_nodes:.2f}')
print(f'Number of training nodes: {data.train_mask.sum()}')
print(f'Training node label rate: {int(data.train_mask.sum()) / data.num_nodes:.2f}')
print(f'Contains isolated nodes: {data.contains_isolated_nodes()}')
print(f'Contains self-loops: {data.contains_self_loops()}')
print(f'Is undirected: {data.is_undirected()}')

可视化节点表征分布的方法

import matplotlib.pyplot as plt
from sklearn.manifold import TSNE

def visualize(h, color):
    z = TSNE(n_components=2).fit_transform(out.detach().cpu().numpy())
    plt.figure(figsize=(10,10))
    plt.xticks([])
    plt.yticks([])

    plt.scatter(z[:, 0], z[:, 1], s=70, c=color, cmap="Set2")
    plt.show()

GCN及其在图节点分类任务中的应用

GCN的定义

GCN 神经网络层来源于论文“Semi-supervised Classification with Graph Convolutional Network”，其数学定义为，
$${\mathbf{X}}^{\prime }={\hat{\mathbf{D}}}^{-1/2}\hat{\mathbf{A}}{\hat{\mathbf{D}}}^{-1/2}\mathbf{X}\mathbf{\Theta },$$
其中$\hat{\mathbf{A}}=\mathbf{A}+\mathbf{I}$表示插入自环的邻接矩阵，${\hat{D}}_{ii}={\sum }_{j=0}{\hat{A}}_{ij}$表示其对角线度矩阵。邻接矩阵可以包括不为$1$的值，当邻接矩阵不为{0,1}值时，表示邻接矩阵存储的是边的权重。${\hat{\mathbf{D}}}^{-1/2}\hat{\mathbf{A}}{\hat{\mathbf{D}}}^{-1/2}$对称归一化矩阵。

它的节点式表述为：
x i ′ = Θ ∑ j ∈ N ( v ) ∪ { i } e j , i d ^ j d ^ i x j \mathbf{x}^{\prime}_i = \mathbf{\Theta} \sum_{j \in \mathcal{N}(v) \cup \{ i \}} \frac{e_{j,i}}{\sqrt{\hat{d}_j \hat{d}_i}} \mathbf{x}_j xi′​=Θj∈N(v)∪{i}∑​d^j​d^i​ ​ej,i​​xj​
其中，${\hat{d}}_i=1+{\sum }_{j\in \mathcal{N}(i)}{e}_{j,i}$，$e_{j,i}$表示从源节点$j$到目标节点$i$的边的对称归一化系数（默认值为1.0）。

PyG中GCNConv 模块说明

GCNConv构造函数接口：

GCNConv(in_channels: int, out_channels: int, improved: bool = False, cached: bool = False, 
add_self_loops: bool = True, normalize: bool = True, bias: bool = True, **kwargs)

基于GCN图神经网络的图节点分类

from torch_geometric.nn import GCNConv

class GCN(torch.nn.Module):
    def __init__(self, hidden_channels):
        super(GCN, self).__init__()
        torch.manual_seed(12345)
        self.conv1 = GCNConv(dataset.num_features, hidden_channels)
        self.conv2 = GCNConv(hidden_channels, dataset.num_classes)

    def forward(self, x, edge_index):
        x = self.conv1(x, edge_index)
        x = x.relu()
        x = F.dropout(x, p=0.5, training=self.training)
        x = self.conv2(x, edge_index)
        return x

model = GCN(hidden_channels=16)
print(model)

训练GCN节点分类器

model = GCN(hidden_channels=16)
optimizer = torch.optim.Adam(model.parameters(), lr=0.01, weight_decay=5e-4)
criterion = torch.nn.CrossEntropyLoss()

def train():
      model.train()
      optimizer.zero_grad()  # Clear gradients.
      out = model(data.x, data.edge_index)  # Perform a single forward pass.
      loss = criterion(out[data.train_mask], data.y[data.train_mask])  # Compute the loss solely based on the training nodes.
      loss.backward()  # Derive gradients.
      optimizer.step()  # Update parameters based on gradients.
      return loss

for epoch in range(1, 201):
    loss = train()
    print(f'Epoch: {epoch:03d}, Loss: {loss:.4f}')在这里插入代码片

在训练过程结束后，我们检测GCN节点分类器在测试集上的准确性：

def test():
      model.eval()
      out = model(data.x, data.edge_index)
      pred = out.argmax(dim=1)  # Use the class with highest probability.
      test_correct = pred[data.test_mask] == data.y[data.test_mask]  # Check against ground-truth labels.
      test_acc = int(test_correct.sum()) / int(data.test_mask.sum())  # Derive ratio of correct predictions.
      return test_acc

test_acc = test()
print(f'Test Accuracy: {test_acc:.4f}')

最后我们还可以通过可视化我们训练过的模型输出的节点表征来再次验证这一点，现在同类节点的聚集在一起的情况更加明显了。

model.eval()

out = model(data.x, data.edge_index)
visualize(out, color=data.y)在这里插入代码片