From 002df904533d7296fe417a113f1e066c48f4d10a Mon Sep 17 00:00:00 2001 From: Savio Cardoso Date: Sat, 15 Aug 2026 06:42:10 +0200 Subject: [PATCH] feat: add PyTorch structural surrogate --- .github/workflows/ci.yml | 5 + .gitignore | 3 + README.md | 29 +- data/surrogate/fea_surrogate_dataset.csv | 501 ++++++++++++++++++ docs/figures/fea_vs_predicted_deflection.png | Bin 0 -> 104400 bytes docs/figures/fea_vs_predicted_frequency.png | Bin 0 -> 111827 bytes docs/figures/fea_vs_predicted_stress.png | Bin 0 -> 106734 bytes docs/figures/ml_training_validation_loss.png | Bin 0 -> 73221 bytes .../figures/prediction_error_distribution.png | Bin 0 -> 61559 bytes docs/validation/ml_test_metrics.csv | 4 + docs/validation/ml_test_predictions.csv | 76 +++ pyproject.toml | 6 + scripts/evaluate_surrogate.py | 474 +++++++++++++++++ scripts/generate_surrogate_dataset.py | 47 ++ scripts/train_surrogate.py | 44 ++ src/bodysimpy/ml/dataset.py | 115 ++++ src/bodysimpy/ml/dataset_generation.py | 157 ++++++ src/bodysimpy/ml/design_space.py | 76 +++ src/bodysimpy/ml/evaluation.py | 96 ++++ src/bodysimpy/ml/model.py | 29 + src/bodysimpy/ml/training.py | 261 +++++++++ .../integration/test_ml_dataset_generation.py | 36 ++ tests/unit/test_ml_dataset.py | 57 ++ tests/unit/test_ml_design_space.py | 42 ++ tests/unit/test_ml_model.py | 19 + 25 files changed, 2076 insertions(+), 1 deletion(-) create mode 100644 data/surrogate/fea_surrogate_dataset.csv create mode 100644 docs/figures/fea_vs_predicted_deflection.png create mode 100644 docs/figures/fea_vs_predicted_frequency.png create mode 100644 docs/figures/fea_vs_predicted_stress.png create mode 100644 docs/figures/ml_training_validation_loss.png create mode 100644 docs/figures/prediction_error_distribution.png create mode 100644 docs/validation/ml_test_metrics.csv create mode 100644 docs/validation/ml_test_predictions.csv create mode 100644 scripts/evaluate_surrogate.py create mode 100644 scripts/generate_surrogate_dataset.py create mode 100644 scripts/train_surrogate.py create mode 100644 src/bodysimpy/ml/dataset.py create mode 100644 src/bodysimpy/ml/dataset_generation.py create mode 100644 src/bodysimpy/ml/design_space.py create mode 100644 src/bodysimpy/ml/evaluation.py create mode 100644 src/bodysimpy/ml/model.py create mode 100644 src/bodysimpy/ml/training.py create mode 100644 tests/integration/test_ml_dataset_generation.py create mode 100644 tests/unit/test_ml_dataset.py create mode 100644 tests/unit/test_ml_design_space.py create mode 100644 tests/unit/test_ml_model.py diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 785077a..99b9764 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -35,6 +35,11 @@ jobs: - name: Upgrade pip run: python -m pip install --upgrade pip + - name: Install PyTorch + run: > + python -m pip install torch + --index-url https://download.pytorch.org/whl/cpu + - name: Install CalculiX run: | sudo apt-get update diff --git a/.gitignore b/.gitignore index 97d2161..796d288 100644 --- a/.gitignore +++ b/.gitignore @@ -225,6 +225,9 @@ __pycache__/ # Virtual environment .venv/ +# ML model checkpoints +models/checkpoints/ + # Testing .pytest_cache/ .coverage diff --git a/README.md b/README.md index b6199a1..3cfbad5 100644 --- a/README.md +++ b/README.md @@ -136,4 +136,31 @@ The initial implementation does not yet include: - notch effects - multiaxial fatigue - low-cycle fatigue -- crack-growth modelling \ No newline at end of file +- crack-growth modelling + +## PyTorch Structural Surrogate + +BodySimPy includes a feed-forward neural-network surrogate trained on a six-dimensional CalculiX design dataset. + +### Inputs + +- wall thickness +- section height +- section width +- Young's modulus +- material density +- applied tip force + +### Predicted responses + +- maximum axial stress +- tip displacement +- mode-1 natural frequency + +The training dataset is generated using Latin Hypercube sampling across a bounded engineering design space and evaluated using automated static and modal CalculiX analyses. + +The dataset is separated into training, validation and held-out test subsets. Input and target normalization statistics are fitted exclusively on the training subset. + +Training includes validation monitoring, early stopping and best-model checkpointing. + +The surrogate is intended for interpolation within the sampled design space and does not replace finite-element validation outside that domain. \ No newline at end of file diff --git a/data/surrogate/fea_surrogate_dataset.csv b/data/surrogate/fea_surrogate_dataset.csv new file mode 100644 index 0000000..3a4ee45 --- /dev/null +++ b/data/surrogate/fea_surrogate_dataset.csv @@ -0,0 +1,501 @@ +sample,thickness_m,height_m,width_m,youngs_modulus_pa,density_kg_m3,tip_force_n,max_stress_pa,tip_deflection_m,mode_1_frequency_hz +1,0.001348452087902888,0.04458420037616893,0.09225131216640708,218511184237.96585,8055.905822652112,713.229253178036,108294000.0,0.008143366,56.005 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+449,238.148,236.60322961255545,0.6486598197106656,23.00238,22.997776400982982,0.020013576929947565,47.17491,46.802399640320125,0.7896366091209752 +461,248.565,247.05387957072725,0.6079377343040014,25.7504,25.822291000318923,0.27918401391404785,42.81855,42.714904810864766,0.24205674674933103 +136,153.611,153.48181621938593,0.08409800119397572,11.40235,11.529262743607545,1.1130402382626692,57.03368,57.22917475817141,0.34277072454629215 diff --git a/pyproject.toml b/pyproject.toml index e514ca7..fed3283 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,6 +31,12 @@ dev = [ "ruff>=0.5", "mypy>=1.10", "types-PyYAML", + "scipy-stubs", + "pandas-stubs", +] + +ml = [ + "torch>=2.7", ] [project.scripts] diff --git a/scripts/evaluate_surrogate.py b/scripts/evaluate_surrogate.py new file mode 100644 index 0000000..ca0a8f8 --- /dev/null +++ b/scripts/evaluate_surrogate.py @@ -0,0 +1,474 @@ +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from numpy.typing import NDArray + +from bodysimpy.ml.dataset import ( + load_surrogate_arrays, +) +from bodysimpy.ml.evaluation import ( + TargetMetrics, + calculate_metrics, + calculate_percentage_errors, + predict, +) +from bodysimpy.ml.training import ( + TrainingResult, + train_surrogate, +) + +DATASET_PATH = Path("data/surrogate/fea_surrogate_dataset.csv") + +FIGURE_DIRECTORY = Path("docs/figures") + +VALIDATION_DIRECTORY = Path("docs/validation") + + +def save_loss_plot( + result: TrainingResult, +) -> None: + """Plot training and validation loss versus epoch.""" + + epochs = np.arange( + 1, + len(result.train_losses) + 1, + ) + + plt.figure(figsize=(8, 5)) + + plt.plot( + epochs, + result.train_losses, + label="Training loss", + ) + + plt.plot( + epochs, + result.validation_losses, + label="Validation loss", + ) + + plt.axvline( + result.best_epoch, + linestyle="--", + label=f"Best epoch: {result.best_epoch}", + ) + + plt.xlabel("Epoch") + plt.ylabel("Normalized MSE") + plt.title("BodySimPy Surrogate Training History") + + plt.legend() + plt.grid(True) + plt.tight_layout() + + plt.savefig( + FIGURE_DIRECTORY / "ml_training_validation_loss.png", + dpi=200, + ) + + plt.close() + + +def save_prediction_scatter( + reference: NDArray[np.float64], + prediction: NDArray[np.float64], + *, + x_label: str, + y_label: str, + title: str, + output_path: Path, +) -> None: + """Create an FEA-versus-surrogate prediction plot.""" + + lower_bound = float( + min( + np.min(reference), + np.min(prediction), + ) + ) + + upper_bound = float( + max( + np.max(reference), + np.max(prediction), + ) + ) + + plt.figure(figsize=(6, 6)) + + plt.scatter( + reference, + prediction, + alpha=0.75, + ) + + plt.plot( + [ + lower_bound, + upper_bound, + ], + [ + lower_bound, + upper_bound, + ], + linestyle="--", + label="Ideal prediction", + ) + + plt.xlabel(x_label) + plt.ylabel(y_label) + plt.title(title) + + plt.legend() + plt.grid(True) + plt.tight_layout() + + plt.savefig( + output_path, + dpi=200, + ) + + plt.close() + + +def save_error_distribution( + stress_errors_percent: NDArray[np.float64], + deflection_errors_percent: NDArray[np.float64], + frequency_errors_percent: NDArray[np.float64], +) -> None: + """Plot percentage-error distributions for all predicted responses.""" + + plt.figure(figsize=(9, 5)) + + plt.hist( + stress_errors_percent, + bins=20, + alpha=0.5, + label="Stress", + ) + + plt.hist( + deflection_errors_percent, + bins=20, + alpha=0.5, + label="Tip deflection", + ) + + plt.hist( + frequency_errors_percent, + bins=20, + alpha=0.5, + label="Mode-1 frequency", + ) + + plt.xlabel("Absolute percentage error [%]") + plt.ylabel("Test samples") + + plt.title("BodySimPy Surrogate Prediction Error Distribution") + + plt.legend() + plt.grid(True) + plt.tight_layout() + + plt.savefig( + FIGURE_DIRECTORY / "prediction_error_distribution.png", + dpi=200, + ) + + plt.close() + + +def save_metrics_csv( + *, + stress_metrics: TargetMetrics, + deflection_metrics: TargetMetrics, + frequency_metrics: TargetMetrics, +) -> None: + """Store held-out test metrics in engineering units.""" + + dataframe = pd.DataFrame( + [ + { + "response": "max_stress", + "mae": stress_metrics.mae / 1e6, + "rmse": stress_metrics.rmse / 1e6, + "unit": "MPa", + "mape_percent": (stress_metrics.mean_absolute_percentage_error), + }, + { + "response": "tip_deflection", + "mae": deflection_metrics.mae * 1000.0, + "rmse": deflection_metrics.rmse * 1000.0, + "unit": "mm", + "mape_percent": (deflection_metrics.mean_absolute_percentage_error), + }, + { + "response": "mode_1_frequency", + "mae": frequency_metrics.mae, + "rmse": frequency_metrics.rmse, + "unit": "Hz", + "mape_percent": (frequency_metrics.mean_absolute_percentage_error), + }, + ] + ) + + dataframe.to_csv( + VALIDATION_DIRECTORY / "ml_test_metrics.csv", + index=False, + ) + + +def save_test_predictions( + *, + reference: NDArray[np.float64], + prediction: NDArray[np.float64], + test_indices: NDArray[np.int64], +) -> None: + """Store every held-out FEA and PyTorch prediction.""" + + stress_error = calculate_percentage_errors( + reference[:, 0], + prediction[:, 0], + ) + + deflection_error = calculate_percentage_errors( + reference[:, 1], + prediction[:, 1], + ) + + frequency_error = calculate_percentage_errors( + reference[:, 2], + prediction[:, 2], + ) + + dataframe = pd.DataFrame( + { + "dataset_index": test_indices, + "fea_stress_mpa": (reference[:, 0] / 1e6), + "predicted_stress_mpa": (prediction[:, 0] / 1e6), + "stress_error_percent": (stress_error), + "fea_deflection_mm": (reference[:, 1] * 1000.0), + "predicted_deflection_mm": (prediction[:, 1] * 1000.0), + "deflection_error_percent": (deflection_error), + "fea_mode_1_hz": (reference[:, 2]), + "predicted_mode_1_hz": (prediction[:, 2]), + "frequency_error_percent": (frequency_error), + } + ) + + dataframe.to_csv( + VALIDATION_DIRECTORY / "ml_test_predictions.csv", + index=False, + ) + + +def print_metrics( + *, + stress_metrics: TargetMetrics, + deflection_metrics: TargetMetrics, + frequency_metrics: TargetMetrics, +) -> None: + """Print held-out test-set metrics.""" + + print() + print("BodySimPy PyTorch Surrogate Evaluation") + print("=" * 78) + + print() + print(f"{'Response':<20}{'MAE':>16}{'RMSE':>16}{'MAPE':>16}") + + print("-" * 78) + + print( + f"{'Stress':<20}" + f"{stress_metrics.mae / 1e6:>12.4f} MPa" + f"{stress_metrics.rmse / 1e6:>12.4f} MPa" + f"{stress_metrics.mean_absolute_percentage_error:>14.3f} %" + ) + + print( + f"{'Tip deflection':<20}" + f"{deflection_metrics.mae * 1000.0:>12.5f} mm" + f"{deflection_metrics.rmse * 1000.0:>12.5f} mm" + f"{deflection_metrics.mean_absolute_percentage_error:>14.3f} %" + ) + + print( + f"{'Mode-1 frequency':<20}" + f"{frequency_metrics.mae:>12.4f} Hz" + f"{frequency_metrics.rmse:>12.4f} Hz" + f"{frequency_metrics.mean_absolute_percentage_error:>14.3f} %" + ) + + +def main() -> None: + FIGURE_DIRECTORY.mkdir( + parents=True, + exist_ok=True, + ) + + VALIDATION_DIRECTORY.mkdir( + parents=True, + exist_ok=True, + ) + + print(f"Loading FEA dataset from {DATASET_PATH}...") + + features, targets = load_surrogate_arrays(DATASET_PATH) + + print(f"Loaded {features.shape[0]} FEA samples.") + + print() + print("Training surrogate using deterministic train/validation/test split...") + + training_result = train_surrogate( + features, + targets, + seed=42, + batch_size=32, + learning_rate=1e-3, + maximum_epochs=1000, + patience=50, + ) + + test_indices = training_result.split.test_indices + + test_features = features[test_indices] + + test_targets = targets[test_indices] + + print() + print(f"Evaluating {len(test_indices)} held-out test samples...") + + predictions = predict( + training_result.model, + test_features, + feature_standardization=(training_result.feature_standardization), + target_standardization=(training_result.target_standardization), + ) + + stress_reference = test_targets[:, 0] + + stress_prediction = predictions[:, 0] + + deflection_reference = test_targets[:, 1] + + deflection_prediction = predictions[:, 1] + + frequency_reference = test_targets[:, 2] + + frequency_prediction = predictions[:, 2] + + stress_metrics = calculate_metrics( + stress_reference, + stress_prediction, + ) + + deflection_metrics = calculate_metrics( + deflection_reference, + deflection_prediction, + ) + + frequency_metrics = calculate_metrics( + frequency_reference, + frequency_prediction, + ) + + stress_errors_percent = calculate_percentage_errors( + stress_reference, + stress_prediction, + ) + + deflection_errors_percent = calculate_percentage_errors( + deflection_reference, + deflection_prediction, + ) + + frequency_errors_percent = calculate_percentage_errors( + frequency_reference, + frequency_prediction, + ) + + save_loss_plot(training_result) + + save_prediction_scatter( + stress_reference / 1e6, + stress_prediction / 1e6, + x_label="CalculiX FEA stress [MPa]", + y_label="PyTorch predicted stress [MPa]", + title=("FEA vs PyTorch — Maximum Stress"), + output_path=(FIGURE_DIRECTORY / "fea_vs_predicted_stress.png"), + ) + + save_prediction_scatter( + deflection_reference * 1000.0, + deflection_prediction * 1000.0, + x_label="CalculiX FEA tip deflection [mm]", + y_label="PyTorch predicted tip deflection [mm]", + title=("FEA vs PyTorch — Tip Deflection"), + output_path=(FIGURE_DIRECTORY / "fea_vs_predicted_deflection.png"), + ) + + save_prediction_scatter( + frequency_reference, + frequency_prediction, + x_label="CalculiX FEA mode-1 frequency [Hz]", + y_label="PyTorch predicted mode-1 frequency [Hz]", + title=("FEA vs PyTorch — Mode-1 Frequency"), + output_path=(FIGURE_DIRECTORY / "fea_vs_predicted_frequency.png"), + ) + + save_error_distribution( + stress_errors_percent, + deflection_errors_percent, + frequency_errors_percent, + ) + + save_metrics_csv( + stress_metrics=stress_metrics, + deflection_metrics=deflection_metrics, + frequency_metrics=frequency_metrics, + ) + + save_test_predictions( + reference=test_targets, + prediction=predictions, + test_indices=test_indices, + ) + + print_metrics( + stress_metrics=stress_metrics, + deflection_metrics=deflection_metrics, + frequency_metrics=frequency_metrics, + ) + + print() + print(f"Best validation epoch: {training_result.best_epoch}") + + print(f"Best normalized validation MSE: {min(training_result.validation_losses):.6f}") + + print() + print("Generated figures:") + + for path in ( + FIGURE_DIRECTORY / "ml_training_validation_loss.png", + FIGURE_DIRECTORY / "fea_vs_predicted_stress.png", + FIGURE_DIRECTORY / "fea_vs_predicted_deflection.png", + FIGURE_DIRECTORY / "fea_vs_predicted_frequency.png", + FIGURE_DIRECTORY / "prediction_error_distribution.png", + ): + print(f" {path}") + + print() + print("Generated validation data:") + + print(" " + str(VALIDATION_DIRECTORY / "ml_test_metrics.csv")) + + print(" " + str(VALIDATION_DIRECTORY / "ml_test_predictions.csv")) + + +if __name__ == "__main__": + main() diff --git a/scripts/generate_surrogate_dataset.py b/scripts/generate_surrogate_dataset.py new file mode 100644 index 0000000..0f1a6a7 --- /dev/null +++ b/scripts/generate_surrogate_dataset.py @@ -0,0 +1,47 @@ +from pathlib import Path + +from bodysimpy.config.loader import load_config +from bodysimpy.ml.dataset_generation import ( + generate_fea_dataset, + write_fea_dataset, +) +from bodysimpy.ml.design_space import generate_design_points +from bodysimpy.modeling.crossmember import build_crossmember_model + +SAMPLE_COUNT = 500 +RANDOM_SEED = 42 +MAX_WORKERS = 4 + + +def main() -> None: + config = load_config("configs/baseline_crossmember.yaml") + + model = build_crossmember_model(config) + + designs = generate_design_points( + sample_count=SAMPLE_COUNT, + seed=RANDOM_SEED, + ) + + print(f"Generated {len(designs)} Latin Hypercube design points.") + + samples = generate_fea_dataset( + model, + designs, + max_workers=MAX_WORKERS, + ) + + output_path = Path("data/surrogate/fea_surrogate_dataset.csv") + + write_fea_dataset( + samples, + output_path, + ) + + print() + print(f"Saved {len(samples)} FEA samples to:") + print(output_path) + + +if __name__ == "__main__": + main() diff --git a/scripts/train_surrogate.py b/scripts/train_surrogate.py new file mode 100644 index 0000000..5093d47 --- /dev/null +++ b/scripts/train_surrogate.py @@ -0,0 +1,44 @@ +from pathlib import Path + +from bodysimpy.ml.dataset import ( + load_surrogate_arrays, +) +from bodysimpy.ml.training import ( + save_training_checkpoint, + train_surrogate, +) + + +def main() -> None: + dataset_path = Path("data/surrogate/fea_surrogate_dataset.csv") + + features, targets = load_surrogate_arrays(dataset_path) + + result = train_surrogate( + features, + targets, + seed=42, + batch_size=32, + learning_rate=1e-3, + maximum_epochs=1000, + patience=50, + ) + + save_training_checkpoint( + result, + "models/checkpoints/structural_surrogate.pt", + ) + + print() + print("BodySimPy PyTorch Surrogate") + print("=" * 55) + print(f"Dataset samples: {features.shape[0]}") + print(f"Training samples: {len(result.split.train_indices)}") + print(f"Validation samples: {len(result.split.validation_indices)}") + print(f"Test samples: {len(result.split.test_indices)}") + print(f"Best epoch: {result.best_epoch}") + print(f"Final stored validation loss: {min(result.validation_losses):.6f}") + + +if __name__ == "__main__": + main() diff --git a/src/bodysimpy/ml/dataset.py b/src/bodysimpy/ml/dataset.py new file mode 100644 index 0000000..0ea4bca --- /dev/null +++ b/src/bodysimpy/ml/dataset.py @@ -0,0 +1,115 @@ +from dataclasses import dataclass +from pathlib import Path + +import numpy as np +import pandas as pd +import torch +from numpy.typing import NDArray +from torch import Tensor +from torch.utils.data import Dataset + +FEATURE_COLUMNS = ( + "thickness_m", + "height_m", + "width_m", + "youngs_modulus_pa", + "density_kg_m3", + "tip_force_n", +) + +TARGET_COLUMNS = ( + "max_stress_pa", + "tip_deflection_m", + "mode_1_frequency_hz", +) + + +@dataclass(frozen=True, slots=True) +class Standardization: + mean: NDArray[np.float64] + standard_deviation: NDArray[np.float64] + + +class StructuralSurrogateDataset(Dataset[tuple[Tensor, Tensor]]): + """PyTorch dataset for structural surrogate modelling.""" + + def __init__( + self, + features: NDArray[np.float64], + targets: NDArray[np.float64], + ) -> None: + if features.shape[0] != targets.shape[0]: + raise ValueError("Feature and target row counts must match.") + + self._features = torch.tensor( + features, + dtype=torch.float32, + ) + + self._targets = torch.tensor( + targets, + dtype=torch.float32, + ) + + def __len__(self) -> int: + return self._features.shape[0] + + def __getitem__( + self, + index: int, + ) -> tuple[Tensor, Tensor]: + return ( + self._features[index], + self._targets[index], + ) + + +def load_surrogate_arrays( + path: str | Path, +) -> tuple[ + NDArray[np.float64], + NDArray[np.float64], +]: + dataframe = pd.read_csv(path) + + features = dataframe[list(FEATURE_COLUMNS)].to_numpy(dtype=np.float64) + + targets = dataframe[list(TARGET_COLUMNS)].to_numpy(dtype=np.float64) + + return features, targets + + +def fit_standardization( + values: NDArray[np.float64], +) -> Standardization: + mean = np.mean( + values, + axis=0, + ) + + standard_deviation = np.std( + values, + axis=0, + ) + + if np.any(standard_deviation == 0.0): + raise ValueError("Cannot standardize a constant column.") + + return Standardization( + mean=mean, + standard_deviation=standard_deviation, + ) + + +def standardize( + values: NDArray[np.float64], + statistics: Standardization, +) -> NDArray[np.float64]: + return (values - statistics.mean) / statistics.standard_deviation + + +def inverse_standardize( + values: NDArray[np.float64], + statistics: Standardization, +) -> NDArray[np.float64]: + return values * statistics.standard_deviation + statistics.mean diff --git a/src/bodysimpy/ml/dataset_generation.py b/src/bodysimpy/ml/dataset_generation.py new file mode 100644 index 0000000..a30f8d9 --- /dev/null +++ b/src/bodysimpy/ml/dataset_generation.py @@ -0,0 +1,157 @@ +import csv +from concurrent.futures import ThreadPoolExecutor +from dataclasses import dataclass, replace +from pathlib import Path + +from bodysimpy.domain.structural_model import StructuralModel +from bodysimpy.ml.design_space import SurrogateDesignPoint +from bodysimpy.solvers.calculix import CalculiXSolver + + +@dataclass(frozen=True, slots=True) +class SurrogateFeaSample: + sample_index: int + + thickness_m: float + height_m: float + width_m: float + youngs_modulus_pa: float + density_kg_m3: float + tip_force_n: float + + max_stress_pa: float + tip_deflection_m: float + mode_1_frequency_hz: float + + +def evaluate_design_point( + base_model: StructuralModel, + design: SurrogateDesignPoint, +) -> SurrogateFeaSample: + """Evaluate one surrogate-design point with CalculiX.""" + + section = replace( + base_model.section, + thickness_m=design.thickness_m, + height_m=design.height_m, + width_m=design.width_m, + ) + + material = replace( + base_model.material, + youngs_modulus_pa=design.youngs_modulus_pa, + density_kg_m3=design.density_kg_m3, + ) + + model = replace( + base_model, + name=(f"{base_model.name}_ml_{design.sample_index:04d}"), + section=section, + material=material, + tip_force_n=design.tip_force_n, + ) + + solver = CalculiXSolver() + + static_result = solver.run(model) + + modal_result = solver.run_modal( + model, + modes=1, + ) + + if static_result.max_axial_stress_pa is None: + raise ValueError("Static FEA returned no axial stress.") + + return SurrogateFeaSample( + sample_index=design.sample_index, + thickness_m=design.thickness_m, + height_m=design.height_m, + width_m=design.width_m, + youngs_modulus_pa=design.youngs_modulus_pa, + density_kg_m3=design.density_kg_m3, + tip_force_n=design.tip_force_n, + max_stress_pa=static_result.max_axial_stress_pa, + tip_deflection_m=static_result.tip_deflection_m, + mode_1_frequency_hz=(modal_result.natural_frequencies_hz[0]), + ) + + +def generate_fea_dataset( + base_model: StructuralModel, + designs: tuple[SurrogateDesignPoint, ...], + *, + max_workers: int = 4, +) -> tuple[SurrogateFeaSample, ...]: + """Evaluate a complete surrogate training design.""" + + if max_workers <= 0: + raise ValueError("Maximum worker count must be positive.") + + def evaluate( + design: SurrogateDesignPoint, + ) -> SurrogateFeaSample: + return evaluate_design_point( + base_model, + design, + ) + + with ThreadPoolExecutor(max_workers=max_workers) as executor: + return tuple( + executor.map( + evaluate, + designs, + ) + ) + + +def write_fea_dataset( + samples: tuple[SurrogateFeaSample, ...], + path: str | Path, +) -> None: + """Write the generated surrogate dataset to CSV.""" + + output_path = Path(path) + + output_path.parent.mkdir( + parents=True, + exist_ok=True, + ) + + with output_path.open( + "w", + encoding="utf-8", + newline="", + ) as stream: + writer = csv.writer(stream) + + writer.writerow( + [ + "sample", + "thickness_m", + "height_m", + "width_m", + "youngs_modulus_pa", + "density_kg_m3", + "tip_force_n", + "max_stress_pa", + "tip_deflection_m", + "mode_1_frequency_hz", + ] + ) + + for sample in samples: + writer.writerow( + [ + sample.sample_index, + sample.thickness_m, + sample.height_m, + sample.width_m, + sample.youngs_modulus_pa, + sample.density_kg_m3, + sample.tip_force_n, + sample.max_stress_pa, + sample.tip_deflection_m, + sample.mode_1_frequency_hz, + ] + ) diff --git a/src/bodysimpy/ml/design_space.py b/src/bodysimpy/ml/design_space.py new file mode 100644 index 0000000..18a8be7 --- /dev/null +++ b/src/bodysimpy/ml/design_space.py @@ -0,0 +1,76 @@ +from dataclasses import dataclass + +import numpy as np +from scipy.stats import qmc + + +@dataclass(frozen=True, slots=True) +class SurrogateDesignPoint: + sample_index: int + thickness_m: float + height_m: float + width_m: float + youngs_modulus_pa: float + density_kg_m3: float + tip_force_n: float + + +def generate_design_points( + *, + sample_count: int, + seed: int, +) -> tuple[SurrogateDesignPoint, ...]: + """Generate a six-dimensional Latin Hypercube design.""" + + if sample_count <= 0: + raise ValueError("Surrogate sample count must be positive.") + + lower_bounds = np.array( + [ + 0.0010, + 0.032, + 0.060, + 190e9, + 7600.0, + 700.0, + ], + dtype=float, + ) + + upper_bounds = np.array( + [ + 0.0020, + 0.050, + 0.100, + 225e9, + 8100.0, + 1300.0, + ], + dtype=float, + ) + + sampler = qmc.LatinHypercube( + d=6, + seed=seed, + ) + + unit_sample = sampler.random(n=sample_count) + + scaled_sample = qmc.scale( + unit_sample, + lower_bounds, + upper_bounds, + ) + + return tuple( + SurrogateDesignPoint( + sample_index=index + 1, + thickness_m=float(row[0]), + height_m=float(row[1]), + width_m=float(row[2]), + youngs_modulus_pa=float(row[3]), + density_kg_m3=float(row[4]), + tip_force_n=float(row[5]), + ) + for index, row in enumerate(scaled_sample) + ) diff --git a/src/bodysimpy/ml/evaluation.py b/src/bodysimpy/ml/evaluation.py new file mode 100644 index 0000000..9970285 --- /dev/null +++ b/src/bodysimpy/ml/evaluation.py @@ -0,0 +1,96 @@ +from dataclasses import dataclass + +import numpy as np +import torch +from numpy.typing import NDArray + +from bodysimpy.ml.dataset import ( + Standardization, + inverse_standardize, + standardize, +) +from bodysimpy.ml.model import StructuralSurrogate + + +@dataclass(frozen=True, slots=True) +class TargetMetrics: + """Regression metrics for one structural response.""" + + mae: float + rmse: float + mean_absolute_percentage_error: float + + +def predict( + model: StructuralSurrogate, + features: NDArray[np.float64], + *, + feature_standardization: Standardization, + target_standardization: Standardization, +) -> NDArray[np.float64]: + """Predict structural responses in physical units.""" + + normalized_features = standardize( + features, + feature_standardization, + ) + + feature_tensor = torch.tensor( + normalized_features, + dtype=torch.float32, + ) + + model.eval() + + with torch.no_grad(): + normalized_predictions = model(feature_tensor).cpu().numpy().astype(np.float64) + + return inverse_standardize( + normalized_predictions, + target_standardization, + ) + + +def calculate_metrics( + reference: NDArray[np.float64], + prediction: NDArray[np.float64], +) -> TargetMetrics: + """Calculate MAE, RMSE and MAPE.""" + + if reference.shape != prediction.shape: + raise ValueError("Reference and prediction arrays must have matching shapes.") + + if reference.size == 0: + raise ValueError("At least one prediction is required.") + + if np.any(reference == 0.0): + raise ValueError("MAPE cannot be calculated with zero reference values.") + + errors = prediction - reference + + mae = float(np.mean(np.abs(errors))) + + rmse = float(np.sqrt(np.mean(errors**2))) + + percentage_errors = np.abs(errors) / np.abs(reference) * 100.0 + + return TargetMetrics( + mae=mae, + rmse=rmse, + mean_absolute_percentage_error=float(np.mean(percentage_errors)), + ) + + +def calculate_percentage_errors( + reference: NDArray[np.float64], + prediction: NDArray[np.float64], +) -> NDArray[np.float64]: + """Return absolute percentage error for each prediction.""" + + if reference.shape != prediction.shape: + raise ValueError("Reference and prediction arrays must have matching shapes.") + + if np.any(reference == 0.0): + raise ValueError("Percentage error cannot use zero reference values.") + + return np.abs(prediction - reference) / np.abs(reference) * 100.0 diff --git a/src/bodysimpy/ml/model.py b/src/bodysimpy/ml/model.py new file mode 100644 index 0000000..8e8dba6 --- /dev/null +++ b/src/bodysimpy/ml/model.py @@ -0,0 +1,29 @@ +from typing import cast + +from torch import Tensor, nn + + +class StructuralSurrogate(nn.Module): + """MLP surrogate for structural FEA responses.""" + + def __init__(self) -> None: + super().__init__() + + self.network = nn.Sequential( + nn.Linear(6, 64), + nn.ReLU(), + nn.Linear(64, 64), + nn.ReLU(), + nn.Linear(64, 32), + nn.ReLU(), + nn.Linear(32, 3), + ) + + def forward( + self, + features: Tensor, + ) -> Tensor: + return cast( + Tensor, + self.network(features), + ) \ No newline at end of file diff --git a/src/bodysimpy/ml/training.py b/src/bodysimpy/ml/training.py new file mode 100644 index 0000000..818322c --- /dev/null +++ b/src/bodysimpy/ml/training.py @@ -0,0 +1,261 @@ +from copy import deepcopy +from dataclasses import dataclass +from pathlib import Path + +import numpy as np +import torch +from numpy.typing import NDArray +from torch import Tensor, nn +from torch.optim import Adam +from torch.utils.data import DataLoader + +from bodysimpy.ml.dataset import ( + Standardization, + StructuralSurrogateDataset, + fit_standardization, + standardize, +) +from bodysimpy.ml.model import StructuralSurrogate + + +@dataclass(frozen=True, slots=True) +class DataSplit: + train_indices: NDArray[np.int64] + validation_indices: NDArray[np.int64] + test_indices: NDArray[np.int64] + + +@dataclass(frozen=True, slots=True) +class TrainingResult: + model: StructuralSurrogate + feature_standardization: Standardization + target_standardization: Standardization + train_losses: tuple[float, ...] + validation_losses: tuple[float, ...] + best_epoch: int + split: DataSplit + + +def create_data_split( + sample_count: int, + *, + seed: int, +) -> DataSplit: + if sample_count < 10: + raise ValueError("At least ten samples are required.") + + rng = np.random.default_rng(seed) + + indices = rng.permutation(sample_count) + + train_end = int(0.70 * sample_count) + + validation_end = int(0.85 * sample_count) + + return DataSplit( + train_indices=indices[:train_end], + validation_indices=indices[train_end:validation_end], + test_indices=indices[validation_end:], + ) + + +def _mean_loss( + model: StructuralSurrogate, + loader: DataLoader[tuple[Tensor, Tensor]], + loss_function: nn.Module, + device: torch.device, +) -> float: + model.eval() + + losses: list[float] = [] + + with torch.no_grad(): + for features, targets in loader: + features = features.to(device) + targets = targets.to(device) + + predictions = model(features) + + loss = loss_function( + predictions, + targets, + ) + + losses.append(float(loss.item())) + + return float(np.mean(losses)) + + +def train_surrogate( + features: NDArray[np.float64], + targets: NDArray[np.float64], + *, + seed: int = 42, + batch_size: int = 32, + learning_rate: float = 1e-3, + maximum_epochs: int = 1000, + patience: int = 50, +) -> TrainingResult: + """Train the BodySimPy structural surrogate.""" + + torch.manual_seed(seed) + + split = create_data_split( + features.shape[0], + seed=seed, + ) + + train_features = features[split.train_indices] + + train_targets = targets[split.train_indices] + + feature_statistics = fit_standardization(train_features) + + target_statistics = fit_standardization(train_targets) + + normalized_features = standardize( + features, + feature_statistics, + ) + + normalized_targets = standardize( + targets, + target_statistics, + ) + + train_dataset = StructuralSurrogateDataset( + normalized_features[split.train_indices], + normalized_targets[split.train_indices], + ) + + validation_dataset = StructuralSurrogateDataset( + normalized_features[split.validation_indices], + normalized_targets[split.validation_indices], + ) + + training_loader = DataLoader( + train_dataset, + batch_size=batch_size, + shuffle=True, + ) + + validation_loader = DataLoader( + validation_dataset, + batch_size=batch_size, + shuffle=False, + ) + + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + + model = StructuralSurrogate().to(device) + + optimizer = Adam( + model.parameters(), + lr=learning_rate, + ) + + loss_function = nn.MSELoss() + + train_losses: list[float] = [] + validation_losses: list[float] = [] + + best_validation_loss = float("inf") + best_model_state = deepcopy(model.state_dict()) + + best_epoch = 0 + epochs_without_improvement = 0 + + for epoch in range( + 1, + maximum_epochs + 1, + ): + model.train() + + batch_losses: list[float] = [] + + for features_batch, targets_batch in training_loader: + features_batch = features_batch.to(device) + + targets_batch = targets_batch.to(device) + + optimizer.zero_grad() + + predictions = model(features_batch) + + loss = loss_function( + predictions, + targets_batch, + ) + + loss.backward() + + optimizer.step() + + batch_losses.append(float(loss.item())) + + training_loss = float(np.mean(batch_losses)) + + validation_loss = _mean_loss( + model, + validation_loader, + loss_function, + device, + ) + + train_losses.append(training_loss) + + validation_losses.append(validation_loss) + + if validation_loss < best_validation_loss: + best_validation_loss = validation_loss + + best_model_state = deepcopy(model.state_dict()) + + best_epoch = epoch + epochs_without_improvement = 0 + else: + epochs_without_improvement += 1 + + if epochs_without_improvement >= patience: + break + + model.load_state_dict(best_model_state) + + model.to("cpu") + model.eval() + + return TrainingResult( + model=model, + feature_standardization=(feature_statistics), + target_standardization=(target_statistics), + train_losses=tuple(train_losses), + validation_losses=tuple(validation_losses), + best_epoch=best_epoch, + split=split, + ) + + +def save_training_checkpoint( + result: TrainingResult, + path: str | Path, +) -> None: + """Save trained model and preprocessing metadata.""" + + checkpoint_path = Path(path) + + checkpoint_path.parent.mkdir( + parents=True, + exist_ok=True, + ) + + torch.save( + { + "model_state_dict": (result.model.state_dict()), + "feature_mean": (result.feature_standardization.mean), + "feature_standard_deviation": (result.feature_standardization.standard_deviation), + "target_mean": (result.target_standardization.mean), + "target_standard_deviation": (result.target_standardization.standard_deviation), + "best_epoch": (result.best_epoch), + }, + checkpoint_path, + ) diff --git a/tests/integration/test_ml_dataset_generation.py b/tests/integration/test_ml_dataset_generation.py new file mode 100644 index 0000000..983a81a --- /dev/null +++ b/tests/integration/test_ml_dataset_generation.py @@ -0,0 +1,36 @@ +import shutil + +import pytest + +from bodysimpy.config.loader import load_config +from bodysimpy.ml.dataset_generation import generate_fea_dataset +from bodysimpy.ml.design_space import generate_design_points +from bodysimpy.modeling.crossmember import build_crossmember_model + + +@pytest.mark.skipif( + shutil.which("ccx") is None, + reason="CalculiX is not installed.", +) +def test_generate_small_fea_surrogate_dataset() -> None: + config = load_config("configs/baseline_crossmember.yaml") + + model = build_crossmember_model(config) + + designs = generate_design_points( + sample_count=2, + seed=42, + ) + + samples = generate_fea_dataset( + model, + designs, + max_workers=2, + ) + + assert len(samples) == 2 + + for sample in samples: + assert sample.max_stress_pa > 0.0 + assert sample.tip_deflection_m > 0.0 + assert sample.mode_1_frequency_hz > 0.0 diff --git a/tests/unit/test_ml_dataset.py b/tests/unit/test_ml_dataset.py new file mode 100644 index 0000000..ff6297a --- /dev/null +++ b/tests/unit/test_ml_dataset.py @@ -0,0 +1,57 @@ +import numpy as np +import pytest + +from bodysimpy.ml.dataset import ( + StructuralSurrogateDataset, + fit_standardization, + inverse_standardize, + standardize, +) + + +def test_surrogate_dataset_shapes() -> None: + features = np.ones( + (10, 6), + dtype=np.float64, + ) + + targets = np.ones( + (10, 3), + dtype=np.float64, + ) + + dataset = StructuralSurrogateDataset( + features, + targets, + ) + + features_row, targets_row = dataset[0] + + assert len(dataset) == 10 + assert tuple(features_row.shape) == (6,) + assert tuple(targets_row.shape) == (3,) + + +def test_standardization_round_trip() -> None: + values = np.array( + [ + [1.0, 10.0], + [2.0, 20.0], + [3.0, 30.0], + ], + dtype=np.float64, + ) + + statistics = fit_standardization(values) + + normalized = standardize( + values, + statistics, + ) + + recovered = inverse_standardize( + normalized, + statistics, + ) + + assert recovered == pytest.approx(values) diff --git a/tests/unit/test_ml_design_space.py b/tests/unit/test_ml_design_space.py new file mode 100644 index 0000000..3bb9ddf --- /dev/null +++ b/tests/unit/test_ml_design_space.py @@ -0,0 +1,42 @@ +import pytest + +from bodysimpy.ml.design_space import generate_design_points + + +def test_generate_design_points() -> None: + points = generate_design_points( + sample_count=10, + seed=42, + ) + + assert len(points) == 10 + + for point in points: + assert 0.0010 <= point.thickness_m <= 0.0020 + assert 0.032 <= point.height_m <= 0.050 + assert 0.060 <= point.width_m <= 0.100 + assert 190e9 <= point.youngs_modulus_pa <= 225e9 + assert 7600.0 <= point.density_kg_m3 <= 8100.0 + assert 700.0 <= point.tip_force_n <= 1300.0 + + +def test_design_generation_is_reproducible() -> None: + first = generate_design_points( + sample_count=5, + seed=42, + ) + + second = generate_design_points( + sample_count=5, + seed=42, + ) + + assert first == second + + +def test_design_generation_rejects_invalid_sample_count() -> None: + with pytest.raises(ValueError): + generate_design_points( + sample_count=0, + seed=42, + ) diff --git a/tests/unit/test_ml_model.py b/tests/unit/test_ml_model.py new file mode 100644 index 0000000..0d6c556 --- /dev/null +++ b/tests/unit/test_ml_model.py @@ -0,0 +1,19 @@ +import torch + +from bodysimpy.ml.model import StructuralSurrogate + + +def test_surrogate_model_output_shape() -> None: + model = StructuralSurrogate() + + batch = torch.randn( + 8, + 6, + ) + + output = model(batch) + + assert tuple(output.shape) == ( + 8, + 3, + )