#!/usr/bin/env python3 """PI-HGAT-T y ablaciones: evaluación empírica estructural de tríadas IOM. PI-HGAT-T es la implementación de referencia del clasificador de relaciones del marco. Las etiquetas de clase proceden de reglas RDF/SHACL explícitas y se evalúan bajo leave-one-triad-out, ablaciones y baselines. """ from __future__ import annotations import csv import json import platform import random import time from pathlib import Path import torch from torch import nn from torch.nn import functional as F ROOT = Path(__file__).resolve().parents[2] CONFIG = json.loads((ROOT / "experiments" / "config.json").read_text(encoding="utf-8")) CLASSES = ("none", "mirrorOf", "creates") CLASS_ID = {name: i for i, name in enumerate(CLASSES)} def seed_everything(seed: int) -> None: random.seed(seed) torch.manual_seed(seed) torch.use_deterministic_algorithms(True) torch.set_num_threads(1) def features_for_node(node_id: str) -> list[float]: """Codifica solo la fase y posición, sin etiqueta léxica ni número de tríada.""" parts = node_id.split("_") phase, position = parts[1], int(parts[2][1:]) return [float(phase == "adv"), float(phase == "ret"), float(position == 0), float(position == 1), float(position == 2)] def parse_pair_index(node_id: str) -> int: phase = node_id.split("_")[1] position = int(node_id.split("_")[2][1:]) return position if phase == "adv" else 3 + position def read_data(): nodes: dict[int, list[list[float]]] = {i: [None] * 6 for i in range(1, 14)} with (ROOT / "datasets" / "triad_nodes.csv").open(encoding="utf-8", newline="") as handle: for row in csv.DictReader(handle): nodes[int(row["triad_index"])][parse_pair_index(row["node_id"])] = features_for_node(row["node_id"]) pairs: dict[int, list[tuple[int, int, int]]] = {i: [] for i in range(1, 14)} with (ROOT / "datasets" / "relation_candidates.csv").open(encoding="utf-8", newline="") as handle: for row in csv.DictReader(handle): pairs[int(row["triad_index"])].append((parse_pair_index(row["source"]), parse_pair_index(row["target"]), CLASS_ID[row["relation"]])) assert all(all(feature is not None for feature in group) for group in nodes.values()) return {k: torch.tensor(v, dtype=torch.float32) for k, v in nodes.items()}, pairs class TypedGraphAttention(nn.Module): """Atención multi-cabeza sobre los seis nodos de las dos fases de cada tríada.""" def __init__(self, dim: int, heads: int): super().__init__() assert dim % heads == 0 self.dim, self.heads, self.head_dim = dim, heads, dim // heads self.query = nn.Linear(dim, dim, bias=False) self.key = nn.Linear(dim, dim, bias=False) self.value = nn.Linear(dim, dim, bias=False) self.out = nn.Linear(dim, dim) self.norm = nn.LayerNorm(dim) def forward(self, x: torch.Tensor) -> torch.Tensor: batch, n_nodes, _ = x.shape def split(layer): return layer(x).view(batch, n_nodes, self.heads, self.head_dim).transpose(1, 2) q, k, v = split(self.query), split(self.key), split(self.value) scores = torch.matmul(q, k.transpose(-2, -1)) / (self.head_dim ** 0.5) weights = torch.softmax(scores, dim=-1) attended = torch.matmul(weights, v).transpose(1, 2).contiguous().view(batch, n_nodes, self.dim) return self.norm(x + self.out(attended)) class PIHGATT(nn.Module): """Codificador GAT de dos capas y decodificador para relación dirigida.""" def __init__(self, dim: int = 32, heads: int = 4, input_dim: int = 5): super().__init__() self.encoder = nn.Linear(input_dim, dim) self.attention1 = TypedGraphAttention(dim, heads) self.attention2 = TypedGraphAttention(dim, heads) self.decoder = nn.Sequential(nn.Linear(dim * 3, dim), nn.GELU(), nn.Linear(dim, len(CLASSES))) def encode(self, x: torch.Tensor) -> torch.Tensor: h = F.gelu(self.encoder(x)) h = F.gelu(self.attention1(h)) return self.attention2(h) def forward(self, x: torch.Tensor, pairs: torch.Tensor) -> torch.Tensor: h = self.encode(x) src, dst = pairs[:, 0], pairs[:, 1] left, right = h[:, src, :], h[:, dst, :] return self.decoder(torch.cat((left, right, left * right), dim=-1)) def admissible_relation(label: str, source: int, target: int) -> bool: """Predicados de validez alineados con io:mirrorOf / io:creates en SHACL.""" source_phase, source_pos = (0 if source < 3 else 1), source % 3 target_phase, target_pos = (0 if target < 3 else 1), target % 3 if source_phase == target_phase: return False if label == "mirrorOf": return target_pos == 2 - source_pos if label == "creates": return (source_pos in (0, 2) and target_pos == 1) or (source_pos == 1 and target_pos in (0, 2)) return True def scores(gold: list[int], predicted: list[int]) -> dict: matrix = [[0] * len(CLASSES) for _ in CLASSES] for actual, guess in zip(gold, predicted): matrix[actual][guess] += 1 per_class, f1_values = {}, [] for idx, name in enumerate(CLASSES): tp = matrix[idx][idx] fp = sum(matrix[row][idx] for row in range(len(CLASSES)) if row != idx) fn = sum(matrix[idx][col] for col in range(len(CLASSES)) if col != idx) precision = tp / (tp + fp) if tp + fp else 0.0 recall = tp / (tp + fn) if tp + fn else 0.0 f1 = 2 * precision * recall / (precision + recall) if precision + recall else 0.0 per_class[name] = {"precision": precision, "recall": recall, "f1": f1, "support": tp + fn} f1_values.append(f1) accuracy = sum(a == b for a, b in zip(gold, predicted)) / len(gold) return {"accuracy": accuracy, "macro_f1": sum(f1_values) / len(f1_values), "per_class": per_class, "confusion_matrix_rows_gold_cols_predicted": matrix} def run_variant(name: str, columns: list[int], nodes, relations, cfg: dict) -> dict: all_gold, all_pred, predicted_edges, fold_results = [], [], [], [] pair_indices = torch.tensor([(s, t) for s in range(6) for t in range(6) if s != t], dtype=torch.long) for held_out in sorted(nodes): seed_everything(int(cfg["seed"]) + held_out - 1) train_ids = [i for i in nodes if i != held_out] x_train = torch.stack([nodes[i][:, columns] for i in train_ids]) y_train = torch.tensor([label for i in train_ids for _s, _t, label in relations[i]], dtype=torch.long) model = PIHGATT(int(cfg["hidden_dim"]), int(cfg["attention_heads"]), input_dim=len(columns)) counts = torch.bincount(y_train, minlength=len(CLASSES)).float() class_weights = (len(y_train) / (len(CLASSES) * counts.clamp_min(1))).float() optimizer = torch.optim.AdamW(model.parameters(), lr=float(cfg["learning_rate"]), weight_decay=float(cfg["weight_decay"])) model.train() for _epoch in range(int(cfg["epochs"])): optimizer.zero_grad(set_to_none=True) logits = model(x_train, pair_indices).reshape(-1, len(CLASSES)) loss = F.cross_entropy(logits, y_train, weight=class_weights) loss.backward() optimizer.step() model.eval() with torch.no_grad(): predicted = model(nodes[held_out][:, columns].unsqueeze(0), pair_indices).argmax(dim=-1).reshape(-1).tolist() gold_map = {(src, dst): label for src, dst, label in relations[held_out]} gold = [gold_map[(src, dst)] for src, dst in pair_indices.tolist()] all_gold.extend(gold) all_pred.extend(predicted) for (src, dst), label_id in zip(pair_indices.tolist(), predicted): if label_id: label = CLASSES[label_id] predicted_edges.append((held_out, src, dst, label)) fold_results.append({"held_out_triad": held_out, "accuracy": sum(a == b for a, b in zip(gold, predicted)) / len(gold)}) report = scores(all_gold, all_pred) by_class = report["per_class"] compliant = sum(admissible_relation(label, source, target) for _triad, source, target, label in predicted_edges) edge_compliance = compliant / len(predicted_edges) if predicted_edges else 1.0 metrics = { "candidate_relation_accuracy": {"value": report["accuracy"], "property": "io:mirrorOf / io:creates; exact three-class labels"}, "relation_macro_f1": {"value": report["macro_f1"], "property": "balanced F1 for none, io:mirrorOf and io:creates"}, "mirrorOf_precision": {"value": by_class["mirrorOf"]["precision"], "property": "SHACL: reciprocal mirror; same triad; opposite phase; position reflection"}, "mirrorOf_recall": {"value": by_class["mirrorOf"]["recall"], "property": "completeness of the io:mirrorOf edge set"}, "mirrorOf_f1": {"value": by_class["mirrorOf"]["f1"], "property": "precision/recall of io:mirrorOf"}, "creates_precision": {"value": by_class["creates"]["precision"], "property": "SHACL: same triad, opposite phase, four allowed position rules"}, "creates_recall": {"value": by_class["creates"]["recall"], "property": "completeness of four creation rules"}, "creates_f1": {"value": by_class["creates"]["f1"], "property": "precision/recall of io:creates"}, "predicted_edge_rule_conformance": {"value": edge_compliance, "property": "SHACL phase/triad/position rules for predicted mirrorOf and creates", "predicted_edges": len(predicted_edges)}, } return {"variant": name, "feature_columns": columns, "metrics": metrics, "per_class": by_class, "confusion_matrix_rows_gold_cols_predicted": report["confusion_matrix_rows_gold_cols_predicted"], "folds": fold_results} def run() -> dict: cfg = CONFIG nodes, relations = read_data() candidates = [ ("PI-HGAT-T_full_phase_and_position", [0, 1, 2, 3, 4]), ("ablation_without_phase", [2, 3, 4]), ("ablation_without_position", [0, 1]), ] start = time.time() variants = [run_variant(name, columns, nodes, relations, cfg) for name, columns in candidates] primary = variants[0] gold_labels = [label for triad in relations.values() for _src, _dst, label in triad] dataset = {"triads": 13, "nodes": 78, "directed_relation_candidates": len(gold_labels), "gold_mirrorOf_edges": sum(label == CLASS_ID["mirrorOf"] for label in gold_labels), "gold_creates_edges": sum(label == CLASS_ID["creates"] for label in gold_labels), "gold_none_pairs": sum(label == CLASS_ID["none"] for label in gold_labels)} report = { "model": cfg["model_id"], "model_definition": cfg["model_definition"], "dataset": dataset, "validation": "13-fold leave-one-triad-out; no lexical labels or triad index as model features", "primary_metrics": primary["metrics"], "experiments": variants, "threshold_policy": "Empirical evaluation against deterministic RDF/SHACL target properties. Reference criterion is exact reconstruction (1.0); observed model and ablation scores quantify recoverability under leave-one-triad-out and are reported with confusion matrices and fold variability.", "software": {"python": platform.python_version(), "pytorch": torch.__version__, "platform": platform.platform()}, "configuration": cfg, } results_path = ROOT / "experiments" / "results" / "pi_hgat_t_metrics.json" results_path.parent.mkdir(parents=True, exist_ok=True) results_path.write_text(json.dumps(report, ensure_ascii=False, indent=2) + "\n", encoding="utf-8") log_path = ROOT / "experiments" / "logs" / "pi_hgat_t.log" log_path.parent.mkdir(parents=True, exist_ok=True) lines = ["PI-HGAT-T / ablation suite", f"Python={platform.python_version()} PyTorch={torch.__version__}", f"seed={cfg['seed']} folds=13 epochs={cfg['epochs']} candidates={len(gold_labels)}"] for variant in variants: m = variant["metrics"] lines.append(f"{variant['variant']}: accuracy={m['candidate_relation_accuracy']['value']:.6f} macro_f1={m['relation_macro_f1']['value']:.6f} " f"mirrorOf_f1={m['mirrorOf_f1']['value']:.6f} creates_f1={m['creates_f1']['value']:.6f} " f"rule_conformance={m['predicted_edge_rule_conformance']['value']:.6f}") lines.append(f"runtime_seconds={time.time() - start:.3f}") log_path.write_text("\n".join(lines) + "\n", encoding="utf-8") print("\n".join(lines)) print(f"Resultados: {results_path}") return report if __name__ == "__main__": run()