/examples/pytorch/graphsage/link_pred.py

import torch
import torch.nn as nn
import torch.nn.functional as F
import torchmetrics.functional as MF
import dgl
import dgl.nn as dglnn
from dgl.dataloading import DataLoader, NeighborSampler, MultiLayerFullNeighborSampler, as_edge_prediction_sampler, negative_sampler
import tqdm
import argparse
from ogb.linkproppred import DglLinkPropPredDataset, Evaluator

def to_bidirected_with_reverse_mapping(g):
    """Makes a graph bidirectional, and returns a mapping array ``mapping`` where ``mapping[i]``
    is the reverse edge of edge ID ``i``. Does not work with graphs that have self-loops.
    """
    g_simple, mapping = dgl.to_simple(
        dgl.add_reverse_edges(g), return_counts='count', writeback_mapping=True)
    c = g_simple.edata['count']
    num_edges = g.num_edges()
    mapping_offset = torch.zeros(g_simple.num_edges() + 1, dtype=g_simple.idtype)
    mapping_offset[1:] = c.cumsum(0)
    idx = mapping.argsort()
    idx_uniq = idx[mapping_offset[:-1]]
    reverse_idx = torch.where(idx_uniq >= num_edges, idx_uniq - num_edges, idx_uniq + num_edges)
    reverse_mapping = mapping[reverse_idx]
    # sanity check
    src1, dst1 = g_simple.edges()
    src2, dst2 = g_simple.find_edges(reverse_mapping)
    assert torch.equal(src1, dst2)
    assert torch.equal(src2, dst1)
    return g_simple, reverse_mapping

class SAGE(nn.Module):
    def __init__(self, in_size, hid_size):
        super().__init__()
        self.layers = nn.ModuleList()
        # three-layer GraphSAGE-mean
        self.layers.append(dglnn.SAGEConv(in_size, hid_size, 'mean'))
        self.layers.append(dglnn.SAGEConv(hid_size, hid_size, 'mean'))
        self.layers.append(dglnn.SAGEConv(hid_size, hid_size, 'mean'))
        self.hid_size = hid_size
        self.predictor = nn.Sequential(
            nn.Linear(hid_size, hid_size),
            nn.ReLU(),
            nn.Linear(hid_size, hid_size),
            nn.ReLU(),
            nn.Linear(hid_size, 1))

    def forward(self, pair_graph, neg_pair_graph, blocks, x):
        h = x
        for l, (layer, block) in enumerate(zip(self.layers, blocks)):
            h = layer(block, h)
            if l != len(self.layers) - 1:
                h = F.relu(h)
        pos_src, pos_dst = pair_graph.edges()
        neg_src, neg_dst = neg_pair_graph.edges()
        h_pos = self.predictor(h[pos_src] * h[pos_dst])
        h_neg = self.predictor(h[neg_src] * h[neg_dst])
        return h_pos, h_neg

    def inference(self, g, device, batch_size):
        """Layer-wise inference algorithm to compute GNN node embeddings."""
        feat = g.ndata['feat']
        sampler = MultiLayerFullNeighborSampler(1, prefetch_node_feats=['feat'])
        dataloader = DataLoader(
            g, torch.arange(g.num_nodes()).to(g.device), sampler, device=device,
            batch_size=batch_size, shuffle=False, drop_last=False,
            num_workers=0)
        buffer_device = torch.device('cpu')
        pin_memory = (buffer_device != device)
        for l, layer in enumerate(self.layers):
            y = torch.empty(g.num_nodes(), self.hid_size, device=buffer_device,
                            pin_memory=pin_memory)
            feat = feat.to(device)
            for input_nodes, output_nodes, blocks in tqdm.tqdm(dataloader, desc='Inference'):
                x = feat[input_nodes]
                h = layer(blocks[0], x)
                if l != len(self.layers) - 1:
                    h = F.relu(h)
                y[output_nodes] = h.to(buffer_device)
            feat = y
        return y

def compute_mrr(model, evaluator, node_emb, src, dst, neg_dst, device, batch_size=500):
    """Compute Mean Reciprocal Rank (MRR) in batches."""
    rr = torch.zeros(src.shape[0])
    for start in tqdm.trange(0, src.shape[0], batch_size, desc='Evaluate'):
        end = min(start + batch_size, src.shape[0])
        all_dst = torch.cat([dst[start:end, None], neg_dst[start:end]], 1)
        h_src = node_emb[src[start:end]][:, None, :].to(device)
        h_dst = node_emb[all_dst.view(-1)].view(*all_dst.shape, -1).to(device)
        pred = model.predictor(h_src*h_dst).squeeze(-1)
        input_dict = {'y_pred_pos': pred[:,0], 'y_pred_neg': pred[:,1:]}
        rr[start:end] = evaluator.eval(input_dict)['mrr_list']
    return rr.mean()

def evaluate(device, graph, edge_split, model, batch_size):
    model.eval()
    evaluator = Evaluator(name='ogbl-citation2')
    with torch.no_grad():
        node_emb = model.inference(graph, device, batch_size)
        results = []
        for split in ['valid', 'test']:
            src = edge_split[split]['source_node'].to(node_emb.device)
            dst = edge_split[split]['target_node'].to(node_emb.device)
            neg_dst = edge_split[split]['target_node_neg'].to(node_emb.device)
            results.append(compute_mrr(model, evaluator, node_emb, src, dst, neg_dst, device))
    return results

def train(args, device, g, reverse_eids, seed_edges, model):
    # create sampler & dataloader
    sampler = NeighborSampler([15, 10, 5], prefetch_node_feats=['feat'])
    sampler = as_edge_prediction_sampler(
        sampler, exclude='reverse_id', reverse_eids=reverse_eids,
        negative_sampler=negative_sampler.Uniform(1))
    use_uva = (args.mode == 'mixed')
    dataloader = DataLoader(
        g, seed_edges, sampler,
        device=device, batch_size=512, shuffle=True,
        drop_last=False, num_workers=0, use_uva=use_uva)
    opt = torch.optim.Adam(model.parameters(), lr=0.0005)
    for epoch in range(10):
        model.train()
        total_loss = 0
        for it, (input_nodes, pair_graph, neg_pair_graph, blocks) in enumerate(dataloader):
            x = blocks[0].srcdata['feat']
            pos_score, neg_score = model(pair_graph, neg_pair_graph, blocks, x)
            score = torch.cat([pos_score, neg_score])
            pos_label = torch.ones_like(pos_score)
            neg_label = torch.zeros_like(neg_score)
            labels = torch.cat([pos_label, neg_label])
            loss = F.binary_cross_entropy_with_logits(score, labels)
            opt.zero_grad()
            loss.backward()
            opt.step()
            total_loss += loss.item()
            if (it+1) == 1000: break
        print("Epoch {:05d} | Loss {:.4f}".format(epoch, total_loss / (it+1)))

if __name__ == '__main__':
    parser = argparse.ArgumentParser()
    parser.add_argument("--mode", default='mixed', choices=['cpu', 'mixed', 'puregpu'],
                        help="Training mode. 'cpu' for CPU training, 'mixed' for CPU-GPU mixed training, "
                             "'puregpu' for pure-GPU training.")
    args = parser.parse_args()
    if not torch.cuda.is_available():
        args.mode = 'cpu'
    print(f'Training in {args.mode} mode.')

    # load and preprocess dataset
    print('Loading data')
    dataset = DglLinkPropPredDataset('ogbl-citation2')
    g = dataset[0]
    g = g.to('cuda' if args.mode == 'puregpu' else 'cpu')
    device = torch.device('cpu' if args.mode == 'cpu' else 'cuda')
    g, reverse_eids = to_bidirected_with_reverse_mapping(g)
    reverse_eids = reverse_eids.to(device)
    seed_edges = torch.arange(g.num_edges()).to(device)
    edge_split = dataset.get_edge_split()

    # create GraphSAGE model
    in_size = g.ndata['feat'].shape[1]
    model = SAGE(in_size, 256).to(device)

    # model training
    print('Training...')
    train(args, device, g, reverse_eids, seed_edges, model)

    # validate/test the model
    print('Validation/Testing...')
    valid_mrr, test_mrr = evaluate(device, g, edge_split, model, batch_size=1000)
    print('Validation MRR {:.4f}, Test MRR {:.4f}'.format(valid_mrr.item(),test_mrr.item()))