使用torch_geometric实现VGAE

import torch
from torch.utils.tensorboard import SummaryWriter
from torch_geometric import transforms as T
from torch_geometric.datasets import Planetoid
from torch_geometric.nn import GCNConv, VGAE
from matplotlib import pyplot as plt
from sklearn.manifold import TSNE
#绘图
def visualize(z):
    z=TSNE(n_components=2).fit_transform(z.detach().cpu().numpy())
    plt.figure(figsize=(10,10))
    plt.xticks([])
    plt.yticks([])
    plt.scatter(z[:,0], z[:,1], s=70, c=range(3327), cmap='Set2')
    plt.show()
# 导入数据
device=torch.device('cuda' if torch.cuda.is_available() else 'cpu')
transform=T.Compose([
    T.NormalizeFeatures(),
    T.ToDevice(device),
    T.RandomLinkSplit(num_val=0.05, num_test=0.1, is_undirected=True,
                      split_labels=True, add_negative_train_samples=False)
])
dataset=Planetoid('./CiteSeer', name='CiteSeer', transform=transform)
train_data, val_data, test_data=dataset[0]

# 搭建encoder
class GCNencoder(torch.nn.Module):
    def __init__(self, in_channels, out_channels):
        super(GCNencoder, self).__init__()
        self.conv1=GCNConv(in_channels, 2*out_channels)
        self.con_mu=GCNConv(2*out_channels, out_channels)
        self.con_log=GCNConv(2*out_channels, out_channels)
    def forward(self, x, edge_index):
        x=self.conv1(x, edge_index)
        x=x.relu()
        mu=self.con_mu(x, edge_index)
        log=self.con_log(x, edge_index)
        return mu, log
#搭建网络
in_channels=dataset.num_features
print(in_channels)
out_channels=16
model=VGAE(GCNencoder(in_channels, out_channels))
model = model.to(device)
optimizer=torch.optim.Adam(model.parameters(), lr=0.01)
#训练
def train():
    model.train()
    optimizer.zero_grad()
    z=model.encode(train_data.x, train_data.edge_index)
    loss=model.recon_loss(z, train_data.pos_edge_label_index)+1/train_data.num_nodes*model.kl_loss()
    loss.backward()
    optimizer.step()
    return loss
@torch.no_grad()
def test():
    model.eval()
    z=model.encode(test_data.x, test_data.edge_index)
    AUC, AP=model.test(z, test_data.pos_edge_label_index, test_data.neg_edge_label_index)
    return AUC, AP
epoch=100
writer=SummaryWriter('./logs')
for i in range(epoch):
    loss=train()
    AUC, AP=test()
    writer.add_scalar('loss', loss, i)
    writer.add_scalar('AUC', AUC, i)
    writer.add_scalar('AP', AP, i)
    print('epoch:{}, loss:{}, AUC:{}, AP:{}'.format(i+1, loss, AUC, AP))
writer.close()
# 绘图
z=model.encode(train_data.x, train_data.edge_index)
visualize(z)

好的,我理解了你的问题。您可以按照以下步骤使用QM7b数据集实现VGAE编码: 1. 下载QM7b数据集并将其放置在适当的文件夹中。 2. 使用PyTorch加载数据集。您可以使用以下代码: ``` from torch_geometric.datasets import QM7bDataset dataset = QM7bDataset(root='/path/to/dataset', transform=None) ``` 3. 构建图形。您可以使用以下代码: ``` from torch_geometric.data import DataLoader loader = DataLoader(dataset, batch_size=32, shuffle=True) ``` 4. 定义模型。您可以使用以下代码: ``` import torch import torch.nn as nn from torch_geometric.nn import VGAE class MyModel(nn.Module): def __init__(self, in_channels, hidden_channels): super(MyModel, self).__init__() self.conv1 = GCNConv(in_channels, hidden_channels) self.conv2 = GCNConv(hidden_channels, hidden_channels) self.conv_mu = GCNConv(hidden_channels, hidden_channels) self.conv_logstd = GCNConv(hidden_channels, hidden_channels) self.vgae = VGAE(self.conv_mu, self.conv_logstd) def forward(self, x, edge_index): x = F.relu(self.conv1(x, edge_index)) x = F.relu(self.conv2(x, edge_index)) z = self.vgae.encode(x, edge_index) return z ``` 5. 训练模型。您可以使用以下代码: ``` import torch.optim as optim device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') model = MyModel(dataset.num_features, hidden_channels=16).to(device) optimizer = optim.Adam(model.parameters(), lr=0.01) criterion = nn.MSELoss() model.train() for epoch in range(10): total_loss = 0 for data in loader: data = data.to(device) optimizer.zero_grad() z = model(data.x, data.edge_index) loss = criterion(z, data.y) loss.backward() optimizer.step() total_loss += loss.item() * data.num_graphs total_loss /= len(dataset) print(f'Epoch {epoch}, Loss {total_loss:.4f}') ``` 这就是使用QM7b数据集实现VGAE编码的基本步骤。请注意,这只是一个示例,您可能需要根据模型和数据的特定要求进行更改。
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