from __future__ import annotations import json import random from pathlib import Path import numpy as np import torch import trackio from model import MeshGraphGCN, normalize_adjacency, parameter_count from safetensors.torch import save_file from sklearn.linear_model import LogisticRegression from sklearn.metrics import ( accuracy_score, average_precision_score, confusion_matrix, f1_score, precision_score, recall_score, roc_auc_score, ) from torch.nn import functional as F PROJECT_DIR = Path(__file__).resolve().parent DATA_DIR = PROJECT_DIR / "data" ARTIFACT_DIR = PROJECT_DIR / "artifacts" / "meshgraph-gcn" def seed_everything(seed: int) -> None: random.seed(seed) np.random.seed(seed) torch.manual_seed(seed) def metrics(labels: np.ndarray, scores: np.ndarray, threshold: float = 0.5) -> dict: predictions = scores >= threshold return { "accuracy": float(accuracy_score(labels, predictions)), "roc_auc": float(roc_auc_score(labels, scores)), "average_precision": float(average_precision_score(labels, scores)), "precision": float(precision_score(labels, predictions, zero_division=0)), "recall": float(recall_score(labels, predictions, zero_division=0)), "f1": float(f1_score(labels, predictions, zero_division=0)), "confusion_matrix": confusion_matrix(labels, predictions).tolist(), } def best_threshold(labels: np.ndarray, scores: np.ndarray) -> float: candidates = np.quantile(scores, np.linspace(0.05, 0.95, 300)) return float( max( candidates, key=lambda threshold: f1_score( labels, scores >= threshold, zero_division=0, ), ) ) def main() -> None: seed_everything(2033) graph = np.load(DATA_DIR / "meshgraph.npz") features = graph["features"].astype(np.float32) labels = graph["labels"].astype(np.int64) train_indices = graph["train_indices"] validation_indices = graph["validation_indices"] test_indices = graph["test_indices"] mean = features[train_indices].mean(axis=0) scale = np.maximum(features[train_indices].std(axis=0), 1e-5) features = (features - mean) / scale feature_tensor = torch.from_numpy(features) label_tensor = torch.from_numpy(labels) adjacency = torch.from_numpy(graph["adjacency"].astype(np.float32)) normalized = normalize_adjacency(adjacency) baseline = LogisticRegression( class_weight="balanced", max_iter=2000, random_state=2033, ) baseline.fit(features[train_indices], labels[train_indices]) baseline_validation = baseline.predict_proba(features[validation_indices])[:, 1] baseline_threshold = best_threshold( labels[validation_indices], baseline_validation, ) baseline_test = baseline.predict_proba(features[test_indices])[:, 1] model = MeshGraphGCN(features=features.shape[1]) positive_weight = (labels[train_indices] == 0).sum() / max( 1, (labels[train_indices] == 1).sum() ) class_weights = torch.tensor([1.0, positive_weight], dtype=torch.float32) optimizer = torch.optim.AdamW(model.parameters(), lr=0.01, weight_decay=0.002) scheduler = torch.optim.lr_scheduler.CosineAnnealingLR(optimizer, T_max=350) best_validation_auc = -1.0 best_epoch = 0 best_state = None trackio.init( project="meshgraph-gcn", name="two-layer-gcn-v1", config={ "parameters": parameter_count(model), "nodes": len(labels), "edges": int(adjacency.sum().item() // 2), "train_labels": len(train_indices), "transductive": True, }, ) for epoch in range(1, 351): model.train() logits = model(feature_tensor, normalized) loss = F.cross_entropy( logits[train_indices], label_tensor[train_indices], weight=class_weights, ) optimizer.zero_grad(set_to_none=True) loss.backward() optimizer.step() scheduler.step() model.eval() with torch.no_grad(): probabilities = model(feature_tensor, normalized).softmax(dim=1)[:, 1] validation_auc = roc_auc_score( labels[validation_indices], probabilities[validation_indices].numpy(), ) if validation_auc > best_validation_auc: best_validation_auc = validation_auc best_epoch = epoch best_state = { key: value.detach().cpu().clone() for key, value in model.state_dict().items() } if epoch == 1 or epoch % 10 == 0: trackio.log( { "epoch": epoch, "train_loss": float(loss.detach()), "validation_roc_auc": validation_auc, "learning_rate": scheduler.get_last_lr()[0], } ) trackio.finish() assert best_state is not None model.load_state_dict(best_state) model.eval() with torch.no_grad(): gcn_scores = model(feature_tensor, normalized).softmax(dim=1)[:, 1].numpy() gcn_threshold = best_threshold( labels[validation_indices], gcn_scores[validation_indices], ) results = { "model": "MeshGraph GCN", "parameters": parameter_count(model), "nodes": len(labels), "edges": int(adjacency.sum().item() // 2), "best_epoch": best_epoch, "best_validation_roc_auc": best_validation_auc, "gcn_threshold": gcn_threshold, "gcn_test": metrics( labels[test_indices], gcn_scores[test_indices], gcn_threshold, ), "feature_only_logistic_test": metrics( labels[test_indices], baseline_test, baseline_threshold, ), } ARTIFACT_DIR.mkdir(parents=True, exist_ok=True) save_file(model.state_dict(), ARTIFACT_DIR / "model.safetensors") np.savez( ARTIFACT_DIR / "preprocessing.npz", mean=mean, scale=scale, ) (ARTIFACT_DIR / "evaluation.json").write_text( json.dumps(results, indent=2), encoding="utf-8", ) print(json.dumps(results, indent=2)) if __name__ == "__main__": main()