"""Train pointwise-MLP and history-aware GRU baselines for T2 v1.""" from __future__ import annotations import argparse import json import time from pathlib import Path import matplotlib matplotlib.use("Agg") import matplotlib.pyplot as plt import numpy as np import torch from torch import nn from torch.utils.data import DataLoader, TensorDataset try: from src.load_t2_material_loading_memory import iter_trajectories except ModuleNotFoundError: from load_t2_material_loading_memory import iter_trajectories ROOT = Path(__file__).resolve().parents[1] DATA_DIR = ROOT / "data" / "t2_material_loading_memory_v1" ARTIFACT_DIR = ROOT / "artifacts" / "t2_material_loading_memory_v1" PARAMETER_NAMES = ( "young_pa", "poisson", "yield_stress_pa", "hardening_modulus_pa", "backstress_c1_pa", "backstress_gamma1", "backstress_c2_pa", "backstress_gamma2", "isotropic_saturation_pa", "isotropic_rate", ) MODEL_NAMES = ("j2_linear_isotropic", "chaboche_combined") PATH_FAMILIES = ( "monotonic_tension", "unload_reload", "tension_compression", "symmetric_cyclic", "mean_shifted_cyclic", "variable_amplitude", ) class PointwiseMLP(nn.Module): def __init__(self, input_size: int) -> None: super().__init__() self.network = nn.Sequential( nn.Linear(input_size, 64), nn.Tanh(), nn.Linear(64, 64), nn.Tanh(), nn.Linear(64, 1), ) def forward(self, values: torch.Tensor) -> torch.Tensor: return self.network(values) class HistoryGRU(nn.Module): def __init__(self, input_size: int) -> None: super().__init__() self.recurrent = nn.GRU(input_size, 64, batch_first=True) self.output = nn.Linear(64, 1) def forward(self, values: torch.Tensor) -> torch.Tensor: hidden, _ = self.recurrent(values) return self.output(hidden) def _load_arrays() -> dict[str, object]: samples = list(iter_trajectories(DATA_DIR)) parameters = np.asarray( [[float(sample["parameters"][name]) for name in PARAMETER_NAMES] for sample in samples], dtype=np.float64, ) model_one_hot = np.zeros((len(samples), len(MODEL_NAMES)), dtype=np.float64) for index, sample in enumerate(samples): model_one_hot[index, MODEL_NAMES.index(sample["material_model"])] = 1.0 strain = np.asarray( [sample["history"]["signed_equivalent_strain"] for sample in samples], dtype=np.float64, ) stress = np.asarray( [sample["history"]["signed_equivalent_stress_pa"] for sample in samples], dtype=np.float64, ) splits = np.asarray([sample["split"] for sample in samples]) train = splits == "train" parameter_mean = parameters[train].mean(axis=0) parameter_scale = parameters[train].std(axis=0) parameter_scale[parameter_scale < 1.0e-15] = 1.0 normalized_parameters = (parameters - parameter_mean) / parameter_scale strain_scale = float(np.max(np.abs(strain[train]))) normalized_strain = strain / strain_scale delta = np.diff(normalized_strain, axis=1, prepend=normalized_strain[:, :1]) constant = np.concatenate((normalized_parameters, model_one_hot), axis=1) repeated = np.repeat(constant[:, None, :], strain.shape[1], axis=1) pointwise = np.concatenate((normalized_strain[:, :, None], repeated), axis=2) history = np.concatenate( (normalized_strain[:, :, None], delta[:, :, None], repeated), axis=2 ) stress_scale = float(np.std(stress[train])) target = stress / stress_scale return { "samples": samples, "pointwise": pointwise.astype(np.float32), "history": history.astype(np.float32), "target": target.astype(np.float32), "stress_pa": stress, "splits": splits, "normalization": { "parameter_names": list(PARAMETER_NAMES), "parameter_mean": parameter_mean.tolist(), "parameter_scale": parameter_scale.tolist(), "strain_scale": strain_scale, "stress_scale_pa": stress_scale, }, } def _train_pointwise( features: np.ndarray, target: np.ndarray, train: np.ndarray, validation: np.ndarray, *, epochs: int, ) -> PointwiseMLP: model = PointwiseMLP(features.shape[-1]) optimizer = torch.optim.Adam(model.parameters(), lr=2.0e-3) criterion = nn.MSELoss() x_train = torch.from_numpy(features[train].reshape(-1, features.shape[-1])) y_train = torch.from_numpy(target[train].reshape(-1, 1)) loader = DataLoader(TensorDataset(x_train, y_train), batch_size=4096, shuffle=True) x_validation = torch.from_numpy( features[validation].reshape(-1, features.shape[-1]) ) y_validation = torch.from_numpy(target[validation].reshape(-1, 1)) best: dict[str, torch.Tensor] | None = None best_loss = float("inf") remaining = 6 for _ in range(epochs): model.train() for x_batch, y_batch in loader: optimizer.zero_grad() loss = criterion(model(x_batch), y_batch) loss.backward() optimizer.step() model.eval() with torch.no_grad(): loss = float(criterion(model(x_validation), y_validation)) if loss < best_loss - 1.0e-6: best_loss = loss best = {name: value.detach().clone() for name, value in model.state_dict().items()} remaining = 6 else: remaining -= 1 if remaining == 0: break if best is not None: model.load_state_dict(best) return model def _train_gru( features: np.ndarray, target: np.ndarray, train: np.ndarray, validation: np.ndarray, *, epochs: int, ) -> HistoryGRU: model = HistoryGRU(features.shape[-1]) optimizer = torch.optim.Adam(model.parameters(), lr=2.0e-3) criterion = nn.MSELoss() loader = DataLoader( TensorDataset(torch.from_numpy(features[train]), torch.from_numpy(target[train, :, None])), batch_size=32, shuffle=True, ) x_validation = torch.from_numpy(features[validation]) y_validation = torch.from_numpy(target[validation, :, None]) best: dict[str, torch.Tensor] | None = None best_loss = float("inf") remaining = 8 for _ in range(epochs): model.train() for x_batch, y_batch in loader: optimizer.zero_grad() loss = criterion(model(x_batch), y_batch) loss.backward() optimizer.step() model.eval() with torch.no_grad(): loss = float(criterion(model(x_validation), y_validation)) if loss < best_loss - 1.0e-6: best_loss = loss best = {name: value.detach().clone() for name, value in model.state_dict().items()} remaining = 8 else: remaining -= 1 if remaining == 0: break if best is not None: model.load_state_dict(best) return model def _predict(model: nn.Module, features: np.ndarray, *, batch_size: int) -> np.ndarray: model.eval() chunks: list[np.ndarray] = [] with torch.no_grad(): for start in range(0, len(features), batch_size): chunks.append(model(torch.from_numpy(features[start : start + batch_size])).numpy()) return np.concatenate(chunks, axis=0).squeeze(-1) def _metrics(reference: np.ndarray, prediction: np.ndarray) -> dict[str, float]: error = prediction - reference rmse = float(np.sqrt(np.mean(error**2))) mae = float(np.mean(np.abs(error))) centered = reference - float(np.mean(reference)) r2 = 1.0 - float(np.sum(error**2) / np.sum(centered**2)) scale = float(np.max(reference) - np.min(reference)) return { "rmse_mpa": rmse / 1.0e6, "mae_mpa": mae / 1.0e6, "range_normalized_rmse": rmse / scale, "r2": r2, } def train(*, mlp_epochs: int = 40, gru_epochs: int = 60) -> dict[str, object]: torch.manual_seed(20260925) np.random.seed(20260925) torch.set_num_threads(min(4, torch.get_num_threads())) torch.use_deterministic_algorithms(True) arrays = _load_arrays() splits = arrays["splits"] train_mask = splits == "train" validation_mask = splits == "validation" test_mask = splits == "test" started = time.perf_counter() mlp = _train_pointwise( arrays["pointwise"], arrays["target"], train_mask, validation_mask, epochs=mlp_epochs, ) gru = _train_gru( arrays["history"], arrays["target"], train_mask, validation_mask, epochs=gru_epochs, ) stress_scale = arrays["normalization"]["stress_scale_pa"] mlp_prediction = _predict(mlp, arrays["pointwise"], batch_size=128) * stress_scale gru_prediction = _predict(gru, arrays["history"], batch_size=64) * stress_scale reference = arrays["stress_pa"] metrics: dict[str, object] = { "status": "completed", "task": "signed-equivalent-stress history prediction", "split_policy": "complete trajectories; normalization fitted on train only", "test_trajectory_count": int(np.count_nonzero(test_mask)), "pointwise_mlp": {"overall": _metrics(reference[test_mask], mlp_prediction[test_mask])}, "history_gru": {"overall": _metrics(reference[test_mask], gru_prediction[test_mask])}, "wall_seconds": float(time.perf_counter() - started), "torch_version": torch.__version__, "normalization": arrays["normalization"], } samples = arrays["samples"] for model_name in MODEL_NAMES: mask = test_mask & np.asarray( [sample["material_model"] == model_name for sample in samples] ) metrics["pointwise_mlp"][model_name] = _metrics(reference[mask], mlp_prediction[mask]) metrics["history_gru"][model_name] = _metrics(reference[mask], gru_prediction[mask]) ARTIFACT_DIR.mkdir(parents=True, exist_ok=True) (ARTIFACT_DIR / "baseline_metrics.json").write_text( json.dumps(metrics, indent=2, sort_keys=True) + "\n", encoding="utf-8" ) torch.save( { "pointwise_mlp": mlp.state_dict(), "history_gru": gru.state_dict(), "normalization": arrays["normalization"], "parameter_names": PARAMETER_NAMES, "model_names": MODEL_NAMES, }, ARTIFACT_DIR / "baseline_models.pt", ) fig, axes = plt.subplots(2, 3, figsize=(12.0, 7.2), constrained_layout=True) for axis, family in zip(axes.flat, PATH_FAMILIES, strict=True): index = next( idx for idx, sample in enumerate(samples) if test_mask[idx] and sample["material_model"] == "chaboche_combined" and sample["path_family"] == family ) strain = 100.0 * samples[index]["history"]["signed_equivalent_strain"] axis.plot(strain, reference[index] / 1.0e6, color="#111827", lw=2.0, label="AgentFEM") axis.plot(strain, mlp_prediction[index] / 1.0e6, color="#f59e0b", lw=1.2, label="Pointwise MLP") axis.plot(strain, gru_prediction[index] / 1.0e6, color="#2563eb", lw=1.5, label="History GRU") axis.set_title(family.replace("_", " ").title(), fontsize=10) axis.set_xlabel("Signed equivalent strain (%)") axis.set_ylabel("Signed equivalent stress (MPa)") axis.grid(alpha=0.22) axes.flat[0].legend(frameon=False, fontsize=8) fig.suptitle("T2 v1 baseline comparison on held-out Chaboche trajectories", fontsize=13) fig.savefig(ARTIFACT_DIR / "baseline_predictions.png", dpi=180) plt.close(fig) print(json.dumps(metrics, indent=2, sort_keys=True)) return metrics def main() -> None: parser = argparse.ArgumentParser(description=__doc__) parser.add_argument("--mlp-epochs", type=int, default=40) parser.add_argument("--gru-epochs", type=int, default=60) args = parser.parse_args() train(mlp_epochs=args.mlp_epochs, gru_epochs=args.gru_epochs) if __name__ == "__main__": main()