GCN变体-graphSAGE

参考材料：深入浅出图神经网络，graphSAGE详解，B站GCN实战讲解
GraphSAGE从两个方面对GCN做了改动。
一方面是通过采样邻居的策略将GCN由全图（full batch）的训练方式改造成以节点为中心的小批量（mini batch）训练方式，这使得大规模图数据的分布式训练成为可能；
另一方面是该算法对聚合邻居的操作进行了拓展，提出了替换GCN操作的几种新的方式。

采样邻居

指定每个节点在第k层的邻居采样倍率为Sk，即每个节点采样的一阶邻居总数不超过Sk
采样的总结点数：

对节点采样，GraphSAGE选择了均匀分布，事实上根据工程效率或者数据的业务背景，我们可以采用其他形式的分布来替代均匀分布

聚合邻居

1、平均/加和（mean/sum）聚合算子。

2、池化（pooling）聚合算子

算法流程

基本思路是先将小批集合B内的中心节点聚合操作所要涉及的k阶子图一次性全部遍历出来，然后在这些节点上进行K次聚合操作的迭代式计算。

我的理解:
1-7行表示将所有的minbatch选择出来，这里要注意越往里层数越大，所以可以理解为从中心节点，向外扩展k层，选取k层的minibatch
8-15行表示，迭代进行特征重构，从外向内。对每一层，先经过聚合函数，然后拼接构造新的特征，在进行归一化最终得到新特征

代码实现

sampling采样，返回的是每一层的样本点的index

import numpy as np

#一阶采样
def sampling(src_nodes, sample_num, neighbor_table):
    """根据源节点采样指定数量的邻居节点，注意使用的是有放回的采样；
    某个节点的邻居节点数量少于采样数量时，采样结果出现重复的节点
    
    Arguments:
        src_nodes {list, ndarray} -- 源节点列表
        sample_num {int} -- 需要采样的节点数
        neighbor_table {dict} -- 节点到其邻居节点的映射表
    
    Returns:
        np.ndarray -- 采样结果构成的列表
    """
    results = []
    for sid in src_nodes:
        # 从节点的邻居中进行有放回地进行采样
        res = np.random.choice(neighbor_table[sid], size=(sample_num, ))
        results.append(res)
    return np.asarray(results).flatten() #先将results转换为ndarry，然后.flatten返回一个一维数组


#多阶采样
def multihop_sampling(src_nodes, sample_nums, neighbor_table):
    """根据源节点进行多阶采样
    
    Arguments:
        src_nodes {list, np.ndarray} -- 源节点id
        sample_nums {list of int} -- 每一阶需要采样的个数
        neighbor_table {dict} -- 节点到其邻居节点的映射
    
    Returns:
        [list of ndarray] -- 每一阶采样的结果
    """
    sampling_result = [src_nodes]# 存储每一层的节点，
    for k, hopk_num in enumerate(sample_nums):
        hopk_result = sampling(sampling_result[k], hopk_num, neighbor_table)
        sampling_result.append(hopk_result)
    return sampling_result

**邻居聚合方式实现，**具体实现方法在forward函数中
所有邻居加和进行一个线性变换

import torch
import torch.nn as nn
import torch.nn.functional as F
import torch.nn.init as init

#邻居聚合（对应伪代码11行）
class NeighborAggregator(nn.Module):
    def __init__(self, input_dim, output_dim, 
                 use_bias=False, aggr_method="mean"):
        """聚合节点邻居

        Args:
            input_dim: 输入特征的维度
            output_dim: 输出特征的维度
            use_bias: 是否使用偏置 (default: {False})
            aggr_method: 邻居聚合方式 (default: {mean})
        """
        super(NeighborAggregator, self).__init__()
        self.input_dim = input_dim
        self.output_dim = output_dim
        self.use_bias = use_bias
        self.aggr_method = aggr_method
        self.weight = nn.Parameter(torch.Tensor(input_dim, output_dim))
        if self.use_bias:
            self.bias = nn.Parameter(torch.Tensor(self.output_dim))
        self.reset_parameters()
    
    def reset_parameters(self):
        init.kaiming_uniform_(self.weight)
        if self.use_bias:
            init.zeros_(self.bias)

    def forward(self, neighbor_feature):
        if self.aggr_method == "mean":
            aggr_neighbor = neighbor_feature.mean(dim=1)#按行
        elif self.aggr_method == "sum":
            aggr_neighbor = neighbor_feature.sum(dim=1)
        elif self.aggr_method == "max":
            aggr_neighbor = neighbor_feature.max(dim=1)
        else:
            raise ValueError("Unknown aggr type, expected sum, max, or mean, but got {}"
                             .format(self.aggr_method))
        
        neighbor_hidden = torch.matmul(aggr_neighbor, self.weight)
        if self.use_bias:
            neighbor_hidden += self.bias

        return neighbor_hidden

    def extra_repr(self):
        return 'in_features={}, out_features={}, aggr_method={}'.format(
            self.input_dim, self.output_dim, self.aggr_method)

更新节点特征

#更新中心节点的特征
class SageGCN(nn.Module):
    def __init__(self, input_dim, hidden_dim,
                 activation=F.relu,
                 aggr_neighbor_method="mean",
                 aggr_hidden_method="sum"):
        """SageGCN层定义

        Args:
            input_dim: 输入特征的维度
            hidden_dim: 隐层特征的维度，
                当aggr_hidden_method=sum, 输出维度为hidden_dim
                当aggr_hidden_method=concat, 输出维度为hidden_dim*2
            activation: 激活函数
            aggr_neighbor_method: 邻居特征聚合方法，["mean", "sum", "max"]
            aggr_hidden_method: 节点特征的更新方法，["sum", "concat"]
        """
        super(SageGCN, self).__init__()
        assert aggr_neighbor_method in ["mean", "sum", "max"]
        assert aggr_hidden_method in ["sum", "concat"]
        self.input_dim = input_dim
        self.hidden_dim = hidden_dim
        self.aggr_neighbor_method = aggr_neighbor_method
        self.aggr_hidden_method = aggr_hidden_method
        self.activation = activation
        self.aggregator = NeighborAggregator(input_dim, hidden_dim,
                                             aggr_method=aggr_neighbor_method)
        self.weight = nn.Parameter(torch.Tensor(input_dim, hidden_dim))
        self.reset_parameters()
    
    def reset_parameters(self):
        init.kaiming_uniform_(self.weight)

     #对应伪代码12行
    def forward(self, src_node_features, neighbor_node_features):
        neighbor_hidden = self.aggregator(neighbor_node_features)
        self_hidden = torch.matmul(src_node_features, self.weight)
        
        if self.aggr_hidden_method == "sum":
            hidden = self_hidden + neighbor_hidden
        elif self.aggr_hidden_method == "concat":
            hidden = torch.cat([self_hidden, neighbor_hidden], dim=1)
        else:
            raise ValueError("Expected sum or concat, got {}"
                             .format(self.aggr_hidden))
        #relu函数进行激活（也可以不写）
        if self.activation:
            return self.activation(hidden)
        else:
            return hidden

    def extra_repr(self):
        output_dim = self.hidden_dim if self.aggr_hidden_method == "sum" else self.hidden_dim * 2
        return 'in_features={}, out_features={}, aggr_hidden_method={}'.format(
            self.input_dim, output_dim, self.aggr_hidden_method)

定义模型

#定义graphSage 模型
class GraphSage(nn.Module):
    def __init__(self, input_dim, hidden_dim,
                 num_neighbors_list):
        super(GraphSage, self).__init__()
        self.input_dim = input_dim
        self.hidden_dim = hidden_dim
        self.num_neighbors_list = num_neighbors_list
        self.num_layers = len(num_neighbors_list)

        #经过多个隐藏层
        self.gcn = nn.ModuleList()#它是一个储存不同 module，并自动将每个 module 的 parameters 添加到网络之中的容器
        self.gcn.append(SageGCN(input_dim, hidden_dim[0]))
        for index in range(0, len(hidden_dim) - 2):
            self.gcn.append(SageGCN(hidden_dim[index], hidden_dim[index+1]))
        #最后一层不需要激活函数
        self.gcn.append(SageGCN(hidden_dim[-2], hidden_dim[-1], activation=None))

    def forward(self, node_features_list):# 每一层为[16,160,1600]的list
        hidden = node_features_list
        #迭代次数
        for l in range(self.num_layers):
            next_hidden = []
            gcn = self.gcn[l]
            for hop in range(self.num_layers - l):#对每一层进行一个聚合操作
                src_node_features = hidden[hop]#取每一层的h作为原节点特征
                src_node_num = len(src_node_features)#看共有几个节点
                neighbor_node_features = hidden[hop + 1].view((src_node_num, self.num_neighbors_list[hop], -1))#16*10*1433
                #view相当于reshape，-1表示不确定的数，src_node_num*self.num_neighbors_list[hop]* ？的矩阵
                h = gcn(src_node_features, neighbor_node_features)#16*128
                next_hidden.append(h)
            hidden = next_hidden
        return hidden[0]#hidden[0]中存储的是源节点的特征

    def extra_repr(self):
        return 'in_features={}, num_neighbors_list={}'.format(
            self.input_dim, self.num_neighbors_list
        )

主函数

#coding: utf-8
"""
基于Cora的GraphSage示例
"""
import torch
import numpy as np
import torch.nn as nn
import torch.optim as optim
from net import GraphSage
from data import CoraData
from sampling import multihop_sampling
from collections import namedtuple

INPUT_DIM = 1433    # 输入维度
# Note: 采样的邻居阶数需要与GCN的层数保持一致
HIDDEN_DIM = [128, 7]   # 隐藏单元节点数
NUM_NEIGHBORS_LIST = [10, 10]   # 每阶采样邻居的节点数
assert len(HIDDEN_DIM) == len(NUM_NEIGHBORS_LIST)
BTACH_SIZE = 16     # 批处理大小
EPOCHS = 20
NUM_BATCH_PER_EPOCH = 20    # 每个epoch循环的批次数
LEARNING_RATE = 0.01    # 学习率
DEVICE = "cuda" if torch.cuda.is_available() else "cpu"
print("using DEVICE:"+DEVICE)
Data = namedtuple('Data', ['x', 'y', 'adjacency_dict',
                           'train_mask', 'val_mask', 'test_mask'])

data = CoraData().data
x = data.x / data.x.sum(1, keepdims=True)  # 归一化数据，使得每一行和为1

train_index = np.where(data.train_mask)[0]
train_label = data.y
test_index = np.where(data.test_mask)[0]
model = GraphSage(input_dim=INPUT_DIM, hidden_dim=HIDDEN_DIM,
                  num_neighbors_list=NUM_NEIGHBORS_LIST).to(DEVICE)
print(model)
criterion = nn.CrossEntropyLoss().to(DEVICE)
optimizer = optim.Adam(model.parameters(), lr=LEARNING_RATE, weight_decay=5e-4)


def train():
    model.train()
    for e in range(EPOCHS):
        for batch in range(NUM_BATCH_PER_EPOCH):
            batch_src_index = np.random.choice(train_index, size=(BTACH_SIZE,))#从训练集中选出批处理大小的数据集
            batch_src_label = torch.from_numpy(train_label[batch_src_index]).long().to(DEVICE)
            batch_sampling_result = multihop_sampling(batch_src_index, NUM_NEIGHBORS_LIST, data.adjacency_dict)
            batch_sampling_x = [torch.from_numpy(x[idx]).float().to(DEVICE) for idx in batch_sampling_result]
            batch_train_logits = model(batch_sampling_x)
            loss = criterion(batch_train_logits, batch_src_label)
            optimizer.zero_grad()
            loss.backward()  # 反向传播计算参数的梯度
            optimizer.step()  # 使用优化方法进行梯度更新
            print("Epoch {:03d} Batch {:03d} Loss: {:.4f}".format(e, batch, loss.item()))
        test()


def test():
    model.eval()
    with torch.no_grad():
        test_sampling_result = multihop_sampling(test_index, NUM_NEIGHBORS_LIST, data.adjacency_dict)
        test_x = [torch.from_numpy(x[idx]).float().to(DEVICE) for idx in test_sampling_result]
        test_logits = model(test_x)
        test_label = torch.from_numpy(data.y[test_index]).long().to(DEVICE)
        predict_y = test_logits.max(1)[1]
        accuarcy = torch.eq(predict_y, test_label).float().mean().item()
        print("Test Accuracy: ", accuarcy)


if __name__ == '__main__':
    train()

结果：