"""Improved heterogeneous GNN for academic paper recommendation. Key improvements over baseline: 1. Proper SAGEConv-based heterogeneous GNN (3 layers, residual) 2. MLP decoder instead of dot product 3. Hard negative sampling (popular papers + co-author papers) 4. Graph structural features (degree features) 5. BCE loss with positive weight 6. Longer training with LR scheduling 7. Exploits train-test overlap for known positives """ import os import pickle as pkl import random import itertools import numpy as np import pandas as pd import torch import torch.nn as nn import torch.nn.functional as F from torch.optim.lr_scheduler import CosineAnnealingLR, ReduceLROnPlateau from torch_geometric.data import HeteroData from torch_geometric.nn import SAGEConv, HeteroConv, Linear from sklearn.metrics import f1_score, precision_recall_curve, roc_auc_score device = torch.device('cuda:0' if torch.cuda.is_available() else 'cpu') print('device:', device) def set_seed(seed=0): random.seed(seed) np.random.seed(seed) torch.manual_seed(seed) if torch.cuda.is_available(): torch.cuda.manual_seed_all(seed) # ── Data loading ────────────────────────────────────────────────── base_path = "/home/lzc/cs3319-project" def read_txt(file): res_list = [] with open(file, "r") as f: for line in f: res_list.append(list(map(int, line.strip().split()))) return res_list citation = read_txt(os.path.join(base_path, "paper_file_ann.txt")) existing_refs = read_txt(os.path.join(base_path, "bipartite_train_ann.txt")) refs_to_pred = read_txt(os.path.join(base_path, "bipartite_test_ann.txt")) coauthor = read_txt(os.path.join(base_path, "author_file_ann.txt")) with open(os.path.join(base_path, "feature.pkl"), 'rb') as f: paper_feature = pkl.load(f) print(f"Citations: {len(citation)}, Train refs: {len(existing_refs)}, " f"Test pairs: {len(refs_to_pred)}, Coauthor: {len(coauthor)}") # ── Compute train-test overlap ──────────────────────────────────── train_set = set(map(tuple, existing_refs)) test_arr_full = np.array(refs_to_pred, dtype=np.int64) test_set = set(map(tuple, refs_to_pred)) overlap = train_set & test_set print(f"Train-test overlap (known positives): {len(overlap)} / {len(test_set)} " f"({100*len(overlap)/len(test_set):.1f}%)") # ── Convert to DataFrames ──────────────────────────────────────── cite_edges = pd.DataFrame(citation, columns=['source', 'target']) ref_edges = pd.DataFrame(existing_refs, columns=['source', 'target']) coauthor_edges = pd.DataFrame(coauthor, columns=['source', 'target']) # Build node sets node_tmp = pd.concat([cite_edges['source'], cite_edges['target'], ref_edges['target']]) node_papers = pd.DataFrame(index=pd.unique(node_tmp)) node_tmp = pd.concat([ref_edges['source'], coauthor_edges['source'], coauthor_edges['target']]) node_authors = pd.DataFrame(index=pd.unique(node_tmp)) num_paper_nodes = len(node_papers) num_author_nodes = len(node_authors) print(f"Nodes: {num_author_nodes} authors, {num_paper_nodes} papers") # ── Degree features ─────────────────────────────────────────────── author_ref_deg = np.zeros(num_author_nodes, dtype=np.float32) paper_ref_deg = np.zeros(num_paper_nodes, dtype=np.float32) author_coauthor_deg = np.zeros(num_author_nodes, dtype=np.float32) paper_cite_out = np.zeros(num_paper_nodes, dtype=np.float32) paper_cite_in = np.zeros(num_paper_nodes, dtype=np.float32) for s, t in existing_refs: author_ref_deg[s] += 1 paper_ref_deg[t] += 1 for s, t in coauthor: author_coauthor_deg[s] += 1 author_coauthor_deg[t] += 1 for s, t in citation: paper_cite_out[s] += 1 paper_cite_in[t] += 1 # Log-transform and normalize degree features def log_norm(x): x = np.log1p(x) return (x - x.mean()) / (x.std() + 1e-8) author_deg_feat = np.stack([ log_norm(author_ref_deg), log_norm(author_coauthor_deg), ], axis=-1) paper_deg_feat = np.stack([ log_norm(paper_ref_deg), log_norm(paper_cite_out), log_norm(paper_cite_in), ], axis=-1) # Augment paper features with degree features paper_feature_np = paper_feature.numpy() paper_feat_aug = np.concatenate([paper_feature_np, paper_deg_feat], axis=-1) paper_feat_dim = paper_feat_aug.shape[-1] author_deg_dim = author_deg_feat.shape[-1] print(f"Paper features: {paper_feat_dim}d (512 + {paper_deg_feat.shape[-1]} degree), " f"Author degree features: {author_deg_feat.shape[-1]}d") # ── Train/val split (90/10) ────────────────────────────────────── ref_edges_idx = ref_edges.copy() train_refs = ref_edges_idx.sample(frac=0.9, random_state=0, axis=0) val_pos = ref_edges_idx[~ref_edges_idx.index.isin(train_refs.index)].copy() val_pos['label'] = 1 # Validation negatives existing_ref_set = set(map(tuple, existing_refs)) author_ids = node_authors.index.to_numpy(dtype=np.int64) paper_ids = node_papers.index.to_numpy(dtype=np.int64) num_val_neg = len(val_pos) neg_pairs = [] rng = np.random.default_rng(0) while len(neg_pairs) < num_val_neg: src = int(rng.choice(author_ids)) dst = int(rng.choice(paper_ids)) if (src, dst) not in existing_ref_set: neg_pairs.append((src, dst)) val_neg = pd.DataFrame(neg_pairs, columns=['source', 'target']) val_neg['label'] = 0 val_set = pd.concat([val_pos, val_neg], ignore_index=True).sample(frac=1, random_state=0) print(f"Val: {len(val_set)} ({val_set['label'].sum()} pos, {len(val_set)-val_set['label'].sum()} neg)") # ── Pre-compute hard negative pools ─────────────────────────────── # Popular papers: top papers by reference degree paper_popularity = paper_ref_deg.copy() popular_threshold = np.percentile(paper_popularity[paper_popularity > 0], 70) popular_papers = np.where(paper_popularity >= popular_threshold)[0] print(f"Popular papers (top 30%): {len(popular_papers)}") # Co-author mapping coauthor_map = {i: set() for i in range(num_author_nodes)} for s, t in coauthor: coauthor_map[s].add(t) coauthor_map[t].add(s) # Author's known papers author_papers = {i: set() for i in range(num_author_nodes)} for s, t in existing_refs: author_papers[s].add(t) # Co-author's papers (papers read by at least one co-author but not by this author) coauthor_paper_pool = {} for author in range(num_author_nodes): pool = set() for coa in coauthor_map[author]: pool.update(author_papers[coa]) pool -= author_papers[author] coauthor_paper_pool[author] = list(pool) if pool else list(range(num_paper_nodes)) print(f"Authors with co-author paper pool: " f"{sum(1 for v in coauthor_paper_pool.values() if len(v) > 0)}") # ── Build HeteroData ────────────────────────────────────────────── train_ref_tensor = torch.as_tensor(train_refs[['source', 'target']].to_numpy(), dtype=torch.long) cite_tensor = torch.as_tensor(cite_edges[['source', 'target']].to_numpy(), dtype=torch.long) coauthor_tensor = torch.as_tensor(coauthor_edges[['source', 'target']].to_numpy(), dtype=torch.long) num_authors = num_author_nodes num_papers = num_paper_nodes paper_x = torch.as_tensor(paper_feat_aug, dtype=torch.float) author_x = torch.as_tensor(author_deg_feat, dtype=torch.float) data = HeteroData() data['author'].num_nodes = num_authors data['author'].x = author_x data['paper'].num_nodes = num_papers data['paper'].x = paper_x data['author', 'ref', 'paper'].edge_index = train_ref_tensor.t().contiguous() data['paper', 'beref', 'author'].edge_index = train_ref_tensor[:, [1, 0]].t().contiguous() data['paper', 'cite', 'paper'].edge_index = torch.cat([ cite_tensor, cite_tensor[:, [1, 0]], ], dim=0).t().contiguous() data['author', 'coauthor', 'author'].edge_index = torch.cat([ coauthor_tensor, coauthor_tensor[:, [1, 0]], ], dim=0).t().contiguous() data = data.to(device) print(data) # ── Model ───────────────────────────────────────────────────────── class ResidualHeteroConv(nn.Module): """HeteroConv with residual connection and layer norm.""" def __init__(self, metadata, in_dims, out_dim, dropout=0.2): super().__init__() node_types, edge_types = metadata edge_types_used = [ ('author', 'ref', 'paper'), ('paper', 'beref', 'author'), ('paper', 'cite', 'paper'), ('author', 'coauthor', 'author'), ] conv_dict = {} for et in edge_types_used: if et in edge_types: conv_dict[et] = SAGEConv( (in_dims[et[0]], in_dims[et[2]]), out_dim, ) self.conv = HeteroConv(conv_dict, aggr='mean') self.norms = nn.ModuleDict({ nt: nn.LayerNorm(out_dim) for nt in node_types }) self.dropout = nn.Dropout(dropout) # Projection for residual self.res_proj = nn.ModuleDict() for nt in node_types: if in_dims.get(nt, out_dim) != out_dim: self.res_proj[nt] = nn.Linear(in_dims[nt], out_dim) def forward(self, x_dict, edge_index_dict): new_x = self.conv(x_dict, edge_index_dict) out = {} for nt in new_x: res = x_dict[nt] if nt in self.res_proj: res = self.res_proj[nt](res) out[nt] = self.norms[nt](new_x[nt] + res) out[nt] = F.relu(out[nt]) out[nt] = self.dropout(out[nt]) return out class MLPDecoder(nn.Module): """MLP decoder: author_emb || paper_emb || author_emb * paper_emb -> score.""" def __init__(self, in_dim, hidden=128): super().__init__() self.mlp = nn.Sequential( nn.Linear(in_dim * 3, hidden), nn.BatchNorm1d(hidden), nn.ReLU(), nn.Dropout(0.3), nn.Linear(hidden, hidden // 2), nn.BatchNorm1d(hidden // 2), nn.ReLU(), nn.Dropout(0.3), nn.Linear(hidden // 2, 1), ) def forward(self, author_emb, paper_emb, edge_label_index): src, dst = edge_label_index a = author_emb[src] p = paper_emb[dst] x = torch.cat([a, p, a * p], dim=-1) return self.mlp(x).squeeze(-1) class ImprovedHeteroGNN(nn.Module): def __init__(self, metadata, author_in_dim, paper_in_dim, hidden_dim=128, num_layers=3, out_dim=64): super().__init__() node_types, edge_types = metadata self.author_proj = nn.Linear(author_in_dim, hidden_dim) self.paper_proj = nn.Linear(paper_in_dim, hidden_dim) in_dims_init = {'author': hidden_dim, 'paper': hidden_dim} self.convs = nn.ModuleList() for i in range(num_layers): self.convs.append(ResidualHeteroConv( metadata, in_dims_init, hidden_dim, dropout=0.2, )) in_dims_init = {'author': hidden_dim, 'paper': hidden_dim} self.post_lin = nn.Linear(hidden_dim, out_dim) self.decoder = MLPDecoder(out_dim, hidden=128) self.reset_parameters() def reset_parameters(self): for m in self.modules(): if isinstance(m, nn.Linear): nn.init.xavier_uniform_(m.weight) if m.bias is not None: nn.init.zeros_(m.bias) elif isinstance(m, SAGEConv): m.reset_parameters() def encode(self, data): x_dict = { 'author': self.author_proj(data['author'].x), 'paper': self.paper_proj(data['paper'].x), } for conv in self.convs: x_dict = conv(x_dict, data.edge_index_dict) return { 'author': self.post_lin(x_dict['author']), 'paper': self.post_lin(x_dict['paper']), } def decode(self, z_dict, edge_label_index): return self.decoder(z_dict['author'], z_dict['paper'], edge_label_index) # ── Hard negative sampling ─────────────────────────────────────── def sample_hard_negatives(pos_batch_size, num_authors, num_papers, existing_set, device, pos_src=None): """Mixed negative sampling: 50% random, 25% popular, 25% co-author papers.""" neg_list = [] n_random = pos_batch_size // 2 n_popular = pos_batch_size // 4 n_coauthor = pos_batch_size - n_random - n_popular # Random while len(neg_list) < n_random: src = np.random.randint(0, num_authors, size=n_random) dst = np.random.randint(0, num_papers, size=n_random) for s, d in zip(src, dst): if (s, d) not in existing_set: neg_list.append((s, d)) if len(neg_list) >= n_random: break # Popular papers cnt = 0 while len(neg_list) < n_random + n_popular and cnt < n_popular * 5: cnt += 1 src = np.random.randint(0, num_authors) dst = popular_papers[np.random.randint(0, len(popular_papers))] if (src, dst) not in existing_set: neg_list.append((src, dst)) # Co-author's papers cnt = 0 while len(neg_list) < pos_batch_size and cnt < n_coauthor * 10: cnt += 1 src = np.random.randint(0, num_authors) pool = coauthor_paper_pool.get(src, []) if pool: dst = pool[np.random.randint(0, len(pool))] if (src, dst) not in existing_set: neg_list.append((src, dst)) # Fill remaining with random while len(neg_list) < pos_batch_size: src = np.random.randint(0, num_authors) dst = np.random.randint(0, num_papers) if (src, dst) not in existing_set: neg_list.append((src, dst)) return torch.tensor(neg_list[:pos_batch_size], dtype=torch.long, device=device).t().contiguous() # ── Training setup ──────────────────────────────────────────────── def run_experiment(seed, hidden_dim=128, num_layers=3, lr=0.003, num_epochs=250, use_hard_neg=True): set_seed(seed) model = ImprovedHeteroGNN( data.metadata(), author_in_dim=author_deg_dim, paper_in_dim=paper_feat_dim, hidden_dim=hidden_dim, num_layers=num_layers, out_dim=64, ).to(device) # Weight decay for non-norm parameters decay_params = [] no_decay_params = [] for name, param in model.named_parameters(): if 'norm' in name or 'bias' in name: no_decay_params.append(param) else: decay_params.append(param) optimizer = torch.optim.AdamW([ {'params': decay_params, 'weight_decay': 1e-4}, {'params': no_decay_params, 'weight_decay': 0}, ], lr=lr) scheduler = ReduceLROnPlateau(optimizer, mode='max', factor=0.5, patience=20, min_lr=1e-6) pos_edge_index = data['author', 'ref', 'paper'].edge_index existing_train_set = set(map(tuple, train_refs[['source', 'target']].to_numpy().tolist())) batch_size = min(32768, pos_edge_index.size(1)) best_val_f1 = 0 best_state = None patience_counter = 0 for epoch in range(num_epochs): model.train() optimizer.zero_grad() # Sample batch perm = torch.randperm(pos_edge_index.size(1), device=device)[:batch_size] pos_batch = pos_edge_index[:, perm] if use_hard_neg: neg_batch = sample_hard_negatives( pos_batch.size(1), num_authors, num_papers, existing_train_set, device, pos_src=pos_batch[0].cpu().numpy(), ) else: # Random only neg_list = [] while len(neg_list) < pos_batch.size(1): s = torch.randint(0, num_authors, (pos_batch.size(1),)) d = torch.randint(0, num_papers, (pos_batch.size(1),)) for si, di in zip(s.tolist(), d.tolist()): if (si, di) not in existing_train_set: neg_list.append((si, di)) if len(neg_list) >= pos_batch.size(1): break neg_batch = torch.tensor(neg_list, dtype=torch.long, device=device).t().contiguous() z_dict = model.encode(data) pos_score = model.decode(z_dict, pos_batch) neg_score = model.decode(z_dict, neg_batch) # BCE loss pos_labels = torch.ones_like(pos_score) neg_labels = torch.zeros_like(neg_score) scores = torch.cat([pos_score, neg_score]) labels = torch.cat([pos_labels, neg_labels]) loss = F.binary_cross_entropy_with_logits(scores, labels) loss.backward() torch.nn.utils.clip_grad_norm_(model.parameters(), 1.0) optimizer.step() # Validation if epoch % 5 == 0 or epoch == num_epochs - 1: val_f1, val_auc, val_thresh = evaluate(model, data, val_set, device) scheduler.step(val_f1) if val_f1 > best_val_f1: best_val_f1 = val_f1 best_state = {k: v.cpu().clone() for k, v in model.state_dict().items()} patience_counter = 0 else: patience_counter += 1 if epoch % 20 == 0 or epoch == num_epochs - 1: print(f'Epoch {epoch:03d} | Loss={loss.item():.4f} | ' f'Val F1={val_f1:.4f} AUC={val_auc:.4f} Thresh={val_thresh:.3f} | ' f'Best F1={best_val_f1:.4f}') if patience_counter >= 30: print(f'Early stopping at epoch {epoch}') break model.load_state_dict(best_state) return model, best_val_f1 @torch.no_grad() def evaluate(model, data, val_df, device): model.eval() z_dict = model.encode(data) val_arr = val_df[['source', 'target']].to_numpy(dtype=np.int64) val_labels = val_df['label'].to_numpy() edge_idx = torch.as_tensor(val_arr, device=device).t() scores = model.decoder( z_dict['author'], z_dict['paper'], edge_idx, ).sigmoid().cpu().numpy() # Best F1 threshold precision, recall, thresholds = precision_recall_curve(val_labels, scores) f1s = 2 * precision * recall / (precision + recall + 1e-12) best_idx = np.argmax(f1s) best_thresh = thresholds[best_idx] if best_idx < len(thresholds) else 0.5 best_f1 = f1s[best_idx] auc = roc_auc_score(val_labels, scores) model.train() return best_f1, auc, best_thresh # ── Run experiments ─────────────────────────────────────────────── print("\n" + "=" * 60) print("Experiment 1: Improved GNN with hard negatives") print("=" * 60) model1, f1_1 = run_experiment(seed=0, hidden_dim=128, num_layers=3) print("\n" + "=" * 60) print("Experiment 2: Improved GNN (seed=42)") print("=" * 60) model2, f1_2 = run_experiment(seed=42, hidden_dim=128, num_layers=3) print(f"\nModel 1 best val F1: {f1_1:.4f}") print(f"Model 2 best val F1: {f1_2:.4f}") # ── Generate final submission (ensemble) ────────────────────────── print("\n" + "=" * 60) print("Generating ensemble submission...") print("=" * 60) @torch.no_grad() def predict_all(model, data, test_pairs, overlap_set, device): model.eval() z_dict = model.encode(data) # Batch decode to avoid OOM batch_size = 131072 all_scores = [] n = len(test_pairs) for start in range(0, n, batch_size): end = min(start + batch_size, n) edge_idx = torch.as_tensor(test_pairs[start:end], device=device).t() batch_scores = model.decoder( z_dict['author'], z_dict['paper'], edge_idx, ).sigmoid().cpu().numpy() all_scores.append(batch_scores) return np.concatenate(all_scores) test_arr = np.array(refs_to_pred, dtype=np.int64) # Ensemble predictions scores1 = predict_all(model1, data, test_arr, overlap, device) scores2 = predict_all(model2, data, test_arr, overlap, device) ensemble_scores = (scores1 + scores2) / 2.0 # Known positives from training → force to 1 known_pos_mask = np.array([tuple(p) in overlap for p in test_arr]) ensemble_scores[known_pos_mask] = 1.0 # Threshold search on a small validation-like subset to pick threshold # Since we don't have labels for test, use validation set best threshold val_scores1 = predict_all(model1, data, val_set[['source', 'target']].to_numpy(dtype=np.int64), set(), device) val_scores2 = predict_all(model2, data, val_set[['source', 'target']].to_numpy(dtype=np.int64), set(), device) val_ens = (val_scores1 + val_scores2) / 2.0 val_labels = val_set['label'].to_numpy() precision, recall, thresholds = precision_recall_curve(val_labels, val_ens) f1s = 2 * precision * recall / (precision + recall + 1e-12) best_idx = np.argmax(f1s) best_thresh = thresholds[best_idx] if best_idx < len(thresholds) else 0.5 val_f1_ens = f1s[best_idx] print(f"Ensemble val F1: {val_f1_ens:.4f} @ threshold={best_thresh:.4f}") # Apply threshold predictions = (ensemble_scores >= best_thresh).astype(int) print(f"Predicted positive ratio: {predictions.mean():.4f} " f"({predictions.sum()} / {len(predictions)})") print(f"Known positives set to 1: {known_pos_mask.sum()}") # Save output_path = "/home/lzc/submission_improved.csv" data_out = [[idx, str(int(p))] for idx, p in enumerate(predictions)] df = pd.DataFrame(data_out, columns=['Index', 'Predicted'], dtype=object) df.to_csv(output_path, index=False) print(f"\nSubmission saved to: {output_path}") # Also save individual model submissions for i, (model, scores_i, name) in enumerate([ (model1, scores1, 'model1'), (model2, scores2, 'model2'), ]): s = scores_i.copy() s[known_pos_mask] = 1.0 preds = (s >= best_thresh).astype(int) out_path = f"/home/lzc/submission_{name}.csv" data_out = [[idx, str(int(p))] for idx, p in enumerate(preds)] pd.DataFrame(data_out, columns=['Index', 'Predicted'], dtype=object).to_csv( out_path, index=False) print(f" {name} saved to: {out_path}")