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| """Train and evaluate constitutive-memory baselines for T2 multiaxial v2.""" | |
| from __future__ import annotations | |
| import argparse | |
| import json | |
| import math | |
| import random | |
| import time | |
| from dataclasses import dataclass | |
| from pathlib import Path | |
| import h5py | |
| import matplotlib | |
| matplotlib.use("Agg") | |
| import matplotlib.pyplot as plt | |
| import numpy as np | |
| import torch | |
| from torch import nn | |
| from torch.nn import functional as F | |
| ROOT = Path(__file__).resolve().parents[1] | |
| DATA_ROOT = ROOT / "data" / "t2_multiaxial_ood_v2" | |
| ARTIFACT_ROOT = ROOT / "artifacts" / "t2_multiaxial_ood_v2" | |
| MODEL_ROOT = ROOT / "models" / "t2_multiaxial_ood_v2" | |
| PROTOCOLS = { | |
| "id": "split_id", | |
| "path_ood": "split_path_ood", | |
| "parameter_ood": "split_parameter_ood", | |
| } | |
| MODEL_NAMES = ("pointwise_mlp", "gru", "lstm", "causal_tcn", "physics_state_gru") | |
| 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", | |
| ) | |
| class DatasetBundle: | |
| ids: list[str] | |
| material_models: list[str] | |
| path_families: list[str] | |
| splits: dict[str, list[str]] | |
| strain: torch.Tensor | |
| stress: torch.Tensor | |
| plastic_strain: torch.Tensor | |
| peeq: torch.Tensor | |
| backstress: torch.Tensor | |
| plastic_increment: torch.Tensor | |
| parameters: torch.Tensor | |
| def _resolve_shard(relative_path: str) -> Path: | |
| path = ROOT / relative_path | |
| if path.exists(): | |
| return path | |
| fallback = DATA_ROOT / "shards" / Path(relative_path).name | |
| if fallback.exists(): | |
| return fallback | |
| raise FileNotFoundError(relative_path) | |
| def load_dataset() -> DatasetBundle: | |
| manifest = json.loads((DATA_ROOT / "manifest.json").read_text(encoding="utf-8")) | |
| ids: list[str] = [] | |
| models: list[str] = [] | |
| families: list[str] = [] | |
| splits = {field: [] for field in PROTOCOLS.values()} | |
| strain = [] | |
| stress = [] | |
| plastic = [] | |
| peeq = [] | |
| backstress = [] | |
| plastic_increment = [] | |
| parameters = [] | |
| for shard in manifest["shards"]: | |
| with h5py.File(_resolve_shard(shard["path"]), "r") as h5: | |
| for sample_id in sorted(h5.keys()): | |
| group = h5[sample_id] | |
| ids.append(sample_id) | |
| models.append(str(group.attrs["material_model"])) | |
| families.append(str(group.attrs["path_family"])) | |
| for field in splits: | |
| splits[field].append(str(group.attrs[field])) | |
| strain.append(group["total_strain_voigt"][:].astype(np.float32)) | |
| stress.append(group["stress_voigt_pa"][:].astype(np.float32)) | |
| plastic.append(group["plastic_strain_voigt"][:].astype(np.float32)) | |
| peeq.append(group["equivalent_plastic_strain"][:].astype(np.float32)) | |
| backstress.append(group["backstress_voigt_pa"][:].astype(np.float32)) | |
| plastic_increment.append(group["plastic_multiplier_increment"][:].astype(np.float32)) | |
| parameters.append(group["material_parameter_vector"][:].astype(np.float32)) | |
| return DatasetBundle( | |
| ids=ids, | |
| material_models=models, | |
| path_families=families, | |
| splits=splits, | |
| strain=torch.from_numpy(np.stack(strain)), | |
| stress=torch.from_numpy(np.stack(stress)), | |
| plastic_strain=torch.from_numpy(np.stack(plastic)), | |
| peeq=torch.from_numpy(np.stack(peeq)), | |
| backstress=torch.from_numpy(np.stack(backstress)), | |
| plastic_increment=torch.from_numpy(np.stack(plastic_increment)), | |
| parameters=torch.from_numpy(np.stack(parameters)), | |
| ) | |
| def _safe_mean_std(value: torch.Tensor, dimensions: tuple[int, ...]) -> tuple[torch.Tensor, torch.Tensor]: | |
| mean = value.mean(dim=dimensions, keepdim=True) | |
| std = value.std(dim=dimensions, keepdim=True) | |
| std = torch.where(std < 1.0e-12, torch.ones_like(std), std) | |
| return mean, std | |
| def masks(bundle: DatasetBundle, split_field: str) -> dict[str, torch.Tensor]: | |
| values = bundle.splits[split_field] | |
| return { | |
| split: torch.tensor([value == split for value in values], dtype=torch.bool) | |
| for split in ("train", "validation", "test") | |
| } | |
| def model_indicator(bundle: DatasetBundle) -> torch.Tensor: | |
| return torch.tensor( | |
| [[1.0, 0.0] if name == "j2_linear_isotropic" else [0.0, 1.0] for name in bundle.material_models], | |
| dtype=torch.float32, | |
| ) | |
| class Normalization: | |
| strain_mean: torch.Tensor | |
| strain_std: torch.Tensor | |
| parameter_mean: torch.Tensor | |
| parameter_std: torch.Tensor | |
| stress_mean: torch.Tensor | |
| stress_std: torch.Tensor | |
| plastic_scale: torch.Tensor | |
| backstress_scale: torch.Tensor | |
| peeq_scale: torch.Tensor | |
| def json_dict(self) -> dict[str, object]: | |
| return {name: value.detach().cpu().numpy().reshape(-1).tolist() for name, value in vars(self).items()} | |
| def fit_normalization(bundle: DatasetBundle, train_mask: torch.Tensor) -> Normalization: | |
| strain_mean, strain_std = _safe_mean_std(bundle.strain[train_mask], (0, 1)) | |
| parameter_mean, parameter_std = _safe_mean_std(bundle.parameters[train_mask], (0,)) | |
| stress_mean, stress_std = _safe_mean_std(bundle.stress[train_mask], (0, 1)) | |
| plastic_scale = bundle.plastic_strain[train_mask].abs().amax(dim=(0, 1), keepdim=True).clamp_min(1.0e-6) | |
| backstress_scale = bundle.backstress[train_mask].abs().amax(dim=(0, 1), keepdim=True).clamp_min(1.0e6) | |
| peeq_scale = bundle.peeq[train_mask].amax().reshape(1, 1).clamp_min(1.0e-5) | |
| return Normalization(strain_mean, strain_std, parameter_mean, parameter_std, stress_mean, stress_std, plastic_scale, backstress_scale, peeq_scale) | |
| def normalized_inputs(bundle: DatasetBundle, norm: Normalization) -> torch.Tensor: | |
| strain = (bundle.strain - norm.strain_mean) / norm.strain_std | |
| parameters = (bundle.parameters - norm.parameter_mean) / norm.parameter_std | |
| repeated = parameters[:, None, :].expand(-1, strain.shape[1], -1) | |
| indicator = model_indicator(bundle)[:, None, :].expand(-1, strain.shape[1], -1) | |
| return torch.cat((strain, repeated, indicator), dim=-1) | |
| class PointwiseMLP(nn.Module): | |
| def __init__(self, input_size: int, hidden: int = 96): | |
| super().__init__() | |
| self.network = nn.Sequential( | |
| nn.Linear(input_size, hidden), nn.SiLU(), | |
| nn.Linear(hidden, hidden), nn.SiLU(), | |
| nn.Linear(hidden, 6), | |
| ) | |
| def forward(self, value: torch.Tensor) -> torch.Tensor: | |
| return self.network(value) | |
| class RecurrentStress(nn.Module): | |
| def __init__(self, input_size: int, *, cell: str, hidden: int = 72): | |
| super().__init__() | |
| recurrent = nn.GRU if cell == "gru" else nn.LSTM | |
| self.recurrent = recurrent(input_size, hidden, num_layers=2, batch_first=True) | |
| self.output = nn.Linear(hidden, 6) | |
| def forward(self, value: torch.Tensor) -> torch.Tensor: | |
| hidden, _ = self.recurrent(value) | |
| return self.output(hidden) | |
| class CausalBlock(nn.Module): | |
| def __init__(self, width: int, dilation: int): | |
| super().__init__() | |
| self.padding = 2 * dilation | |
| self.conv = nn.Conv1d(width, width, kernel_size=3, dilation=dilation, padding=self.padding) | |
| self.norm = nn.GroupNorm(1, width) | |
| def forward(self, value: torch.Tensor) -> torch.Tensor: | |
| updated = self.conv(value) | |
| updated = updated[..., : value.shape[-1]] | |
| return F.silu(self.norm(updated)) + value | |
| class CausalTCN(nn.Module): | |
| def __init__(self, input_size: int, width: int = 72): | |
| super().__init__() | |
| self.input = nn.Conv1d(input_size, width, kernel_size=1) | |
| self.blocks = nn.Sequential(*(CausalBlock(width, dilation) for dilation in (1, 2, 4, 8))) | |
| self.output = nn.Conv1d(width, 6, kernel_size=1) | |
| def forward(self, value: torch.Tensor) -> torch.Tensor: | |
| sequence = value.transpose(1, 2) | |
| return self.output(self.blocks(self.input(sequence))).transpose(1, 2) | |
| def dev5_to_voigt(value: torch.Tensor) -> torch.Tensor: | |
| xx, yy, xy, yz, xz = value.unbind(dim=-1) | |
| return torch.stack((xx, yy, -xx - yy, xy, yz, xz), dim=-1) | |
| def hooke_stress(strain: torch.Tensor, plastic: torch.Tensor, parameters: torch.Tensor) -> torch.Tensor: | |
| elastic = strain - plastic | |
| young = parameters[:, None, 0] | |
| poisson = parameters[:, None, 1] | |
| shear = young / (2.0 * (1.0 + poisson)) | |
| bulk = young / (3.0 * (1.0 - 2.0 * poisson)) | |
| trace = elastic[..., 0] + elastic[..., 1] + elastic[..., 2] | |
| mean = trace / 3.0 | |
| normal = 2.0 * shear[..., None] * (elastic[..., :3] - mean[..., None]) + bulk[..., None] * trace[..., None] | |
| shear_stress = 2.0 * shear[..., None] * elastic[..., 3:] | |
| return torch.cat((normal, shear_stress), dim=-1) | |
| class PhysicsStateGRU(nn.Module): | |
| """Causal internal-state model with exact deviatoric PE and Hooke reconstruction.""" | |
| def __init__(self, input_size: int, hidden: int = 80): | |
| super().__init__() | |
| self.recurrent = nn.GRU(input_size, hidden, num_layers=2, batch_first=True) | |
| self.state_head = nn.Linear(hidden, 11) | |
| def forward( | |
| self, | |
| normalized_input: torch.Tensor, | |
| strain: torch.Tensor, | |
| parameters: torch.Tensor, | |
| norm: Normalization, | |
| ) -> dict[str, torch.Tensor]: | |
| hidden, _ = self.recurrent(normalized_input) | |
| raw = self.state_head(hidden) | |
| plastic5 = raw[..., :5] * norm.plastic_scale[..., (0, 1, 3, 4, 5)] | |
| backstress5 = raw[..., 5:10] * norm.backstress_scale[..., (0, 1, 3, 4, 5)] | |
| plastic = dev5_to_voigt(plastic5) | |
| backstress = dev5_to_voigt(backstress5) | |
| increments = ( | |
| F.softplus(raw[:, 1:, 10]) | |
| * norm.peeq_scale.squeeze() | |
| / max(raw.shape[1] - 1, 1) | |
| ) | |
| peeq = torch.cat( | |
| ( | |
| torch.zeros_like(raw[:, :1, 10]), | |
| torch.cumsum(increments, dim=1), | |
| ), | |
| dim=1, | |
| ) | |
| stress = hooke_stress(strain, plastic, parameters) | |
| return {"stress": stress, "plastic_strain": plastic, "backstress": backstress, "peeq": peeq} | |
| def build_model(name: str, input_size: int) -> nn.Module: | |
| if name == "pointwise_mlp": | |
| return PointwiseMLP(input_size) | |
| if name == "gru": | |
| return RecurrentStress(input_size, cell="gru") | |
| if name == "lstm": | |
| return RecurrentStress(input_size, cell="lstm") | |
| if name == "causal_tcn": | |
| return CausalTCN(input_size) | |
| if name == "physics_state_gru": | |
| return PhysicsStateGRU(input_size) | |
| raise ValueError(name) | |
| def voigt_mises(stress: torch.Tensor) -> torch.Tensor: | |
| mean = stress[..., :3].mean(dim=-1, keepdim=True) | |
| dev_normal = stress[..., :3] - mean | |
| square = (dev_normal**2).sum(dim=-1) + 2.0 * (stress[..., 3:] ** 2).sum(dim=-1) | |
| return torch.sqrt(torch.clamp(1.5 * square, min=0.0)) | |
| def predict(model: nn.Module, name: str, x: torch.Tensor, bundle: DatasetBundle, indices: torch.Tensor, norm: Normalization) -> dict[str, torch.Tensor]: | |
| if name == "physics_state_gru": | |
| return model(x[indices], bundle.strain[indices], bundle.parameters[indices], norm) | |
| normalized = model(x[indices]) | |
| return {"stress": normalized * norm.stress_std + norm.stress_mean} | |
| def physics_loss(predicted: dict[str, torch.Tensor], bundle: DatasetBundle, indices: torch.Tensor, norm: Normalization) -> torch.Tensor: | |
| target_stress = bundle.stress[indices] | |
| target_plastic = bundle.plastic_strain[indices] | |
| target_backstress = bundle.backstress[indices] | |
| target_peeq = bundle.peeq[indices] | |
| stress_loss = (((predicted["stress"] - target_stress) / norm.stress_std) ** 2).mean() | |
| plastic_loss = (((predicted["plastic_strain"] - target_plastic) / norm.plastic_scale) ** 2).mean() | |
| backstress_loss = (((predicted["backstress"] - target_backstress) / norm.backstress_scale) ** 2).mean() | |
| peeq_loss = (((predicted["peeq"] - target_peeq) / norm.peeq_scale) ** 2).mean() | |
| monotonic = ( | |
| F.relu(predicted["peeq"][:, :-1] - predicted["peeq"][:, 1:]).mean() | |
| / norm.peeq_scale.squeeze() | |
| ) | |
| parameters = bundle.parameters[indices] | |
| chaboche = model_indicator(bundle)[indices, 1][:, None] | |
| j2_radius = ( | |
| parameters[:, 2][:, None] | |
| + parameters[:, 3][:, None] * predicted["peeq"] | |
| ) | |
| chaboche_radius = parameters[:, 2][:, None] + parameters[:, 8][:, None] * ( | |
| 1.0 - torch.exp(-parameters[:, 9][:, None] * predicted["peeq"]) | |
| ) | |
| radius = (1.0 - chaboche) * j2_radius + chaboche * chaboche_radius | |
| shifted_mises = voigt_mises(predicted["stress"] - predicted["backstress"]) | |
| plastic_mask = bundle.plastic_increment[indices] > 0.0 | |
| yield_loss = ( | |
| ((shifted_mises - radius) / radius.clamp_min(1.0))[plastic_mask] ** 2 | |
| ).mean() | |
| return ( | |
| stress_loss | |
| + 0.25 * plastic_loss | |
| + 0.08 * backstress_loss | |
| + 0.10 * peeq_loss | |
| + 0.05 * monotonic | |
| + 0.10 * yield_loss | |
| ) | |
| def train_one( | |
| name: str, | |
| bundle: DatasetBundle, | |
| split_mask: dict[str, torch.Tensor], | |
| norm: Normalization, | |
| *, | |
| epochs: int, | |
| batch_size: int, | |
| seed: int, | |
| ) -> tuple[nn.Module, list[dict[str, float]]]: | |
| torch.manual_seed(seed) | |
| random.seed(seed) | |
| x = normalized_inputs(bundle, norm) | |
| model = build_model(name, x.shape[-1]) | |
| optimizer = torch.optim.AdamW(model.parameters(), lr=2.0e-3, weight_decay=1.0e-5) | |
| train_indices = torch.where(split_mask["train"])[0] | |
| validation_indices = torch.where(split_mask["validation"])[0] | |
| best_state = None | |
| best_validation = math.inf | |
| stale = 0 | |
| history: list[dict[str, float]] = [] | |
| for epoch in range(epochs): | |
| model.train() | |
| order = train_indices[torch.randperm(len(train_indices))] | |
| losses = [] | |
| for start in range(0, len(order), batch_size): | |
| index = order[start : start + batch_size] | |
| optimizer.zero_grad(set_to_none=True) | |
| if name == "physics_state_gru": | |
| predicted = predict(model, name, x, bundle, index, norm) | |
| loss = physics_loss(predicted, bundle, index, norm) | |
| else: | |
| output = model(x[index]) | |
| target = (bundle.stress[index] - norm.stress_mean) / norm.stress_std | |
| loss = F.mse_loss(output, target) | |
| loss.backward() | |
| torch.nn.utils.clip_grad_norm_(model.parameters(), 1.0) | |
| optimizer.step() | |
| losses.append(float(loss.detach())) | |
| model.eval() | |
| with torch.no_grad(): | |
| if name == "physics_state_gru": | |
| validation = float(physics_loss(predict(model, name, x, bundle, validation_indices, norm), bundle, validation_indices, norm)) | |
| else: | |
| validation = float(F.mse_loss(model(x[validation_indices]), (bundle.stress[validation_indices] - norm.stress_mean) / norm.stress_std)) | |
| history.append({"epoch": epoch + 1, "train_loss": float(np.mean(losses)), "validation_loss": validation}) | |
| if validation < best_validation - 1.0e-6: | |
| best_validation = validation | |
| best_state = {key: value.detach().clone() for key, value in model.state_dict().items()} | |
| stale = 0 | |
| else: | |
| stale += 1 | |
| if stale >= 8 and epoch >= 14: | |
| break | |
| if best_state is None: | |
| raise RuntimeError("Training did not produce a checkpoint.") | |
| model.load_state_dict(best_state) | |
| return model, history | |
| def _double_contract(stress: torch.Tensor, strain_increment: torch.Tensor) -> torch.Tensor: | |
| weights = torch.tensor((1.0, 1.0, 1.0, 2.0, 2.0, 2.0), dtype=stress.dtype) | |
| return (stress * strain_increment * weights).sum(dim=-1) | |
| def evaluate( | |
| model: nn.Module, | |
| name: str, | |
| bundle: DatasetBundle, | |
| selected: torch.Tensor, | |
| norm: Normalization, | |
| ) -> tuple[dict[str, float], dict[str, torch.Tensor]]: | |
| x = normalized_inputs(bundle, norm) | |
| indices = torch.where(selected)[0] | |
| model.eval() | |
| started = time.perf_counter() | |
| with torch.no_grad(): | |
| predicted = predict(model, name, x, bundle, indices, norm) | |
| elapsed = time.perf_counter() - started | |
| reference = bundle.stress[indices] | |
| error = predicted["stress"] - reference | |
| rmse = torch.sqrt((error**2).mean()) | |
| mae = error.abs().mean() | |
| centered = reference - reference.mean() | |
| r2 = 1.0 - (error**2).sum() / (centered**2).sum().clamp_min(1.0) | |
| predicted_mises = voigt_mises(predicted["stress"]) | |
| reference_mises = voigt_mises(reference) | |
| peak_error = ((predicted_mises.amax(dim=1) - reference_mises.amax(dim=1)).abs() / reference_mises.amax(dim=1).clamp_min(1.0)).mean() | |
| increments = bundle.strain[indices, 1:] - bundle.strain[indices, :-1] | |
| predicted_work = _double_contract(0.5 * (predicted["stress"][:, 1:] + predicted["stress"][:, :-1]), increments).sum(dim=1) | |
| reference_work = _double_contract(0.5 * (reference[:, 1:] + reference[:, :-1]), increments).sum(dim=1) | |
| work_error = ((predicted_work - reference_work).abs() / reference_work.abs().clamp_min(1.0)).mean() | |
| alpha = bundle.backstress[indices] | |
| shifted = predicted["stress"] - alpha | |
| shifted_mises = voigt_mises(shifted) | |
| params = bundle.parameters[indices] | |
| peeq = bundle.peeq[indices] | |
| indicator = model_indicator(bundle)[indices, 1][:, None] | |
| j2_radius = params[:, 2][:, None] + params[:, 3][:, None] * peeq | |
| chaboche_radius = params[:, 2][:, None] + params[:, 8][:, None] * (1.0 - torch.exp(-params[:, 9][:, None] * peeq)) | |
| radius = (1.0 - indicator) * j2_radius + indicator * chaboche_radius | |
| plastic_mask = bundle.plastic_increment[indices] > 0.0 | |
| yield_residual = ((shifted_mises - radius).abs() / radius.clamp_min(1.0))[plastic_mask].mean() | |
| decimated = torch.arange(0, bundle.strain.shape[1], 2) | |
| if decimated[-1] != bundle.strain.shape[1] - 1: | |
| decimated = torch.cat((decimated, torch.tensor([bundle.strain.shape[1] - 1]))) | |
| with torch.no_grad(): | |
| if name == "physics_state_gru": | |
| coarse = model(x[indices][:, decimated], bundle.strain[indices][:, decimated], bundle.parameters[indices], norm)["stress"] | |
| else: | |
| coarse = model(x[indices][:, decimated]) * norm.stress_std + norm.stress_mean | |
| resolution_rmse = torch.sqrt(((coarse - reference[:, decimated]) ** 2).mean()) | |
| metrics = { | |
| "rmse_mpa": float(rmse / 1.0e6), | |
| "mae_mpa": float(mae / 1.0e6), | |
| "r2": float(r2), | |
| "mean_peak_mises_relative_error": float(peak_error), | |
| "mean_work_relative_error": float(work_error), | |
| "mean_yield_surface_relative_residual_using_reference_state": float(yield_residual), | |
| "decimated_121_state_rmse_mpa": float(resolution_rmse / 1.0e6), | |
| "inference_seconds": elapsed, | |
| "trajectory_count": int(len(indices)), | |
| } | |
| if name == "physics_state_gru": | |
| peeq_predicted = predicted["peeq"] | |
| metrics.update( | |
| plastic_strain_rmse=float(torch.sqrt(((predicted["plastic_strain"] - bundle.plastic_strain[indices]) ** 2).mean())), | |
| backstress_rmse_mpa=float(torch.sqrt(((predicted["backstress"] - bundle.backstress[indices]) ** 2).mean()) / 1.0e6), | |
| peeq_rmse=float(torch.sqrt(((peeq_predicted - bundle.peeq[indices]) ** 2).mean())), | |
| peeq_nonmonotone_fraction=float((peeq_predicted[:, 1:] < peeq_predicted[:, :-1]).float().mean()), | |
| maximum_plastic_strain_trace=float((predicted["plastic_strain"][..., :3].sum(dim=-1)).abs().max()), | |
| ) | |
| return metrics, {**predicted, "indices": indices} | |
| def _write_json(path: Path, value: object) -> None: | |
| path.parent.mkdir(parents=True, exist_ok=True) | |
| path.write_text(json.dumps(value, indent=2, sort_keys=True) + "\n", encoding="utf-8") | |
| def train_suite( | |
| *, | |
| epochs: int = 35, | |
| batch_size: int = 32, | |
| seed: int = 20261001, | |
| protocols: tuple[str, ...] = tuple(PROTOCOLS), | |
| model_names: tuple[str, ...] = MODEL_NAMES, | |
| ) -> dict[str, object]: | |
| torch.set_num_threads(min(8, max(1, torch.get_num_threads()))) | |
| bundle = load_dataset() | |
| ARTIFACT_ROOT.mkdir(parents=True, exist_ok=True) | |
| MODEL_ROOT.mkdir(parents=True, exist_ok=True) | |
| metrics_path = ARTIFACT_ROOT / "model_metrics.json" | |
| all_metrics: dict[str, object] = ( | |
| json.loads(metrics_path.read_text(encoding="utf-8")) | |
| if metrics_path.exists() | |
| else {} | |
| ) | |
| representative: dict[tuple[str, str], tuple[dict[str, torch.Tensor], torch.Tensor]] = {} | |
| started = time.perf_counter() | |
| for protocol_index, protocol in enumerate(protocols): | |
| split_field = PROTOCOLS[protocol] | |
| split_mask = masks(bundle, split_field) | |
| norm = fit_normalization(bundle, split_mask["train"]) | |
| _write_json(MODEL_ROOT / f"{protocol}_normalization.json", {"protocol": protocol, "split_field": split_field, "parameter_names": PARAMETER_NAMES, "normalization": norm.json_dict()}) | |
| for model_index, name in enumerate(model_names): | |
| print(f"training {protocol}/{name}", flush=True) | |
| model, history = train_one(name, bundle, split_mask, norm, epochs=epochs, batch_size=batch_size, seed=seed + 100 * protocol_index + model_index) | |
| metrics, prediction = evaluate(model, name, bundle, split_mask["test"], norm) | |
| parameter_count = sum(value.numel() for value in model.parameters()) | |
| metrics["parameter_count"] = parameter_count | |
| metrics["epochs_completed"] = len(history) | |
| metrics["best_validation_loss"] = min(item["validation_loss"] for item in history) | |
| all_metrics.setdefault(protocol, {})[name] = metrics | |
| checkpoint = { | |
| "model_name": name, | |
| "protocol": protocol, | |
| "split_field": split_field, | |
| "input_size": int(normalized_inputs(bundle, norm).shape[-1]), | |
| "parameter_count": parameter_count, | |
| "state_dict": model.state_dict(), | |
| "normalization": norm.json_dict(), | |
| "parameter_names": PARAMETER_NAMES, | |
| "voigt_order": ("xx", "yy", "zz", "xy", "yz", "xz"), | |
| "strain_shear_convention": "tensor", | |
| "seed": seed + 100 * protocol_index + model_index, | |
| } | |
| torch.save(checkpoint, MODEL_ROOT / f"{protocol}_{name}.pt") | |
| _write_json(MODEL_ROOT / f"{protocol}_{name}_history.json", history) | |
| if protocol in {"id", "path_ood"} and name in {"gru", "physics_state_gru"}: | |
| representative[(protocol, name)] = (prediction, bundle.stress[prediction["indices"]]) | |
| print(json.dumps({"protocol": protocol, "model": name, **metrics}, sort_keys=True), flush=True) | |
| _write_json(ARTIFACT_ROOT / "model_metrics.json", all_metrics) | |
| figure, axes = plt.subplots(1, 3, figsize=(13.5, 4.2), constrained_layout=True) | |
| for axis, protocol in zip(axes, PROTOCOLS, strict=True): | |
| values = [all_metrics[protocol][name]["rmse_mpa"] for name in MODEL_NAMES] | |
| axis.bar(range(len(values)), values, color=("#9ca3af", "#2563eb", "#7c3aed", "#0f766e", "#dc2626")) | |
| axis.set_xticks(range(len(values)), ("MLP", "GRU", "LSTM", "TCN", "Physics\nstate GRU"), rotation=25, ha="right") | |
| axis.set_ylabel("Stress RMSE (MPa)") | |
| axis.set_title(protocol.replace("_", " ").upper()) | |
| axis.grid(axis="y", alpha=0.2) | |
| figure.savefig(ARTIFACT_ROOT / "model_protocol_comparison.png", dpi=190) | |
| plt.close(figure) | |
| summary = { | |
| "status": "completed", | |
| "dataset_sample_count": len(bundle.ids), | |
| "protocols": protocols, | |
| "models": model_names, | |
| "epochs_requested": epochs, | |
| "batch_size": batch_size, | |
| "seed": seed, | |
| "elapsed_seconds": time.perf_counter() - started, | |
| "metrics_path": str((ARTIFACT_ROOT / "model_metrics.json").relative_to(ROOT)), | |
| "model_directory": str(MODEL_ROOT.relative_to(ROOT)), | |
| } | |
| _write_json(ARTIFACT_ROOT / "training_summary.json", summary) | |
| print(json.dumps(summary, indent=2), flush=True) | |
| return summary | |
| def main() -> None: | |
| parser = argparse.ArgumentParser(description=__doc__) | |
| parser.add_argument("--epochs", type=int, default=35) | |
| parser.add_argument("--batch-size", type=int, default=32) | |
| parser.add_argument("--seed", type=int, default=20261001) | |
| parser.add_argument("--protocols", nargs="+", choices=tuple(PROTOCOLS), default=tuple(PROTOCOLS)) | |
| parser.add_argument("--models", nargs="+", choices=MODEL_NAMES, default=MODEL_NAMES) | |
| args = parser.parse_args() | |
| train_suite( | |
| epochs=args.epochs, | |
| batch_size=args.batch_size, | |
| seed=args.seed, | |
| protocols=tuple(args.protocols), | |
| model_names=tuple(args.models), | |
| ) | |
| if __name__ == "__main__": | |
| main() | |