"""Retrain on 90% of edges and score the held-out 10%: does it generalise? Same procedure as the released pyg/heldout_check.py, with the sample size scaled down for this much smaller graph (848 nodes, ~359k possible node pairs).""" import argparse import time import torch from torch_geometric.utils import to_undirected from config import Paths, add_source_arg from node2vec_model import build_model, load_graph _ap = argparse.ArgumentParser() add_source_arg(_ap) _ap.add_argument("--epochs", type=int, default=200, help="match the budget used for the saved embeddings") cli = _ap.parse_args() paths = Paths(cli.source_table) dev = torch.device("cuda" if torch.cuda.is_available() else "cpu") g = torch.Generator(device="cpu").manual_seed(1) data = load_graph(paths.graph) N = data.num_nodes ei = data.edge_index.to(dev) u, v = ei.min(0).values.to(torch.int64), ei.max(0).values.to(torch.int64) keys = torch.unique(u * N + v) perm = torch.randperm(keys.numel(), generator=g).to(dev) n_test = keys.numel() // 10 test_keys, train_keys = keys[perm[:n_test]], keys[perm[n_test:]] train_ei = to_undirected( torch.stack([train_keys // N, train_keys % N]), num_nodes=N) deg_tr = torch.bincount(train_ei[0].to(dev), minlength=N) print(f"train edges {train_keys.numel():,} held-out {test_keys.numel():,} " f"nodes isolated by the split: {(deg_tr == 0).sum().item()}") args = argparse.Namespace( embedding_dim=128, walk_length=20, context_size=10, walks_per_node=10, num_negative_samples=1, p=1.0, q=1.0) model = build_model(type("D", (), {"edge_index": train_ei.cpu(), "num_nodes": N}), args, dev) loader = model.loader(batch_size=128, shuffle=True, num_workers=4) opt = torch.optim.SparseAdam(list(model.parameters()), lr=0.01) for epoch in range(1, cli.epochs + 1): model.train() t0, tot, n = time.perf_counter(), 0.0, 0 for pos_rw, neg_rw in loader: opt.zero_grad() loss = model.loss(pos_rw.to(dev), neg_rw.to(dev)) loss.backward() opt.step() tot, n = tot + loss.item(), n + 1 if epoch % max(cli.epochs // 5, 1) == 0 or epoch == 1: print(f" epoch {epoch:>3} loss {tot / n:.4f} {time.perf_counter() - t0:.1f}s") model.eval() with torch.no_grad(): z = model() zc = torch.nn.functional.normalize(z, dim=1) def sample_non_edges(n): out, got = [], 0 while got < n: c = torch.randint(N, (2, n), generator=g).to(dev) a, b = c.min(0).values, c.max(0).values ok = (a != b) & ~torch.isin(a.to(torch.int64) * N + b.to(torch.int64), keys) out.append(torch.stack([a[ok], b[ok]])) got += int(ok.sum()) return torch.cat(out, dim=1)[:, :n] def auc(pos, neg): s = torch.cat([pos, neg]).double() order = torch.argsort(s) ranks = torch.empty_like(s) ranks[order] = torch.arange(1, s.numel() + 1, dtype=torch.float64, device=s.device) np_, nn_ = pos.numel(), neg.numel() return ((ranks[:np_].sum() - np_ * (np_ + 1) / 2) / (np_ * nn_)).item() M = 20_000 te = test_keys[torch.randperm(n_test, generator=g)[:M].to(dev)] pe = torch.stack([te // N, te % N]) tr = train_keys[torch.randperm(train_keys.numel(), generator=g)[:M].to(dev)] tre = torch.stack([tr // N, tr % N]) ne = sample_non_edges(M) print("\nlink prediction AUC (cosine):") for name, e in (("held-out edges (never seen)", pe), ("train edges (in-sample)", tre)): print(f" {name:<28} {auc((zc[e[0]] * zc[e[1]]).sum(1), (zc[ne[0]] * zc[ne[1]]).sum(1)):.4f}") # degree-only baseline: would preferential attachment alone explain it? d = deg_tr.double() print("\ndegree baseline (preferential attachment, d_u * d_v):") print(f" held-out edges " f"{auc(d[pe[0]] * d[pe[1]], d[ne[0]] * d[ne[1]]):.4f}")