.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "auto_examples/plot_06_surrogate_models.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note :ref:`Go to the end ` to download the full example code. .. rst-class:: sphx-glr-example-title .. _sphx_glr_auto_examples_plot_06_surrogate_models.py: ========================================= 06 Surrogate Models with machine learning ========================================= Build surrogate model machine learning models to predict CFAST outputs instantly instead of running full simulations. **Goal**: Predict Target Surface Temperature of the devices (:class:`~pycfast.Devices` TRGSURT) from fire parameters: heat of combustion, radiative fraction, soot yield and target z position **Models**: Linear → Polynomial → Gradient Boosting → Random Forest → Neural Network (PyTorch) .. GENERATED FROM PYTHON SOURCE LINES 13-15 Step 1: Import Libraries ------------------------- .. GENERATED FROM PYTHON SOURCE LINES 15-36 .. code-block:: Python import matplotlib.pyplot as plt import numpy as np import pandas as pd import seaborn as sns import torch import torch.nn as nn import torch.optim as optim from scipy.stats import qmc from sklearn.ensemble import GradientBoostingRegressor, RandomForestRegressor from sklearn.linear_model import LinearRegression from sklearn.metrics import mean_squared_error, r2_score from sklearn.model_selection import train_test_split from sklearn.pipeline import Pipeline from sklearn.preprocessing import PolynomialFeatures, StandardScaler from torch.utils.data import DataLoader, TensorDataset from pycfast.parsers import parse_cfast_file plt.style.use("seaborn-v0_8-whitegrid") .. GENERATED FROM PYTHON SOURCE LINES 37-40 Step 2: Load Base Model and Run Baseline ------------------------------------------ We use :func:`~pycfast.parsers.parse_cfast_file` to load the base model and :meth:`~pycfast.CFASTModel.run` to get baseline results. .. GENERATED FROM PYTHON SOURCE LINES 40-50 .. code-block:: Python model = parse_cfast_file("data/SP_AST_Diesel_1p1.in") baseline_results = model.run() print(f"Baseline TRGSURT max: {baseline_results['devices']['TRGSURT_1'].max():.2f} °C") print("Current fire parameters:") print(f"Heat of combustion: {model.fires[0].heat_of_combustion} MJ/kg") print(f"Radiative fraction: {model.fires[0].radiative_fraction}") print(f"Soot yield: {model.fires[0].data_table[0][5]}") .. rst-class:: sphx-glr-script-out .. code-block:: none Baseline TRGSURT max: 920.10 °C Current fire parameters: Heat of combustion: 50000.0 MJ/kg Radiative fraction: 0.35 Soot yield: 0.05 .. GENERATED FROM PYTHON SOURCE LINES 51-52 The parsed model is displayed below. .. GENERATED FROM PYTHON SOURCE LINES 52-55 .. code-block:: Python model .. raw:: html
🔥

CFAST Model

SP_AST_Diesel_1p1_parsed.in

Total Components: 12
Simulation: CFAST Simulation
Duration: 30 min
Compartments (1)
  • Compartment 1: 100.0×100.0×100.0 m
Fires (1)
  • n-Decane Test 1 in Compartment 1: n-Decane Test 1_Fire
Ventilation (4)
  • WallVent_1 (Wall): Compartment 1 ↔ OUTSIDE
  • WallVent_2 (Wall): Compartment 1 ↔ OUTSIDE
  • WallVent_3 (Wall): Compartment 1 ↔ OUTSIDE
  • WallVent_4 (Wall): Compartment 1 ↔ OUTSIDE
Devices (5)
  • Targ 1 in Compartment 1: PLATE
  • Targ 2 in Compartment 1: PLATE
  • Targ 3 in Compartment 1: PLATE
  • Targ 4 in Compartment 1: PLATE
  • Targ 5 in Compartment 1: PLATE
Materials (1)
  • STEELSHT: Steel Plain Carbon (1/16 in)


.. GENERATED FROM PYTHON SOURCE LINES 56-58 .. code-block:: Python model.summary() .. rst-class:: sphx-glr-script-out .. code-block:: none Model: SP_AST_Diesel_1p1_parsed.in Simulation: 'CFAST Simulation' (1800s) Components: Material Properties (1): Material 'STEELSHT' (Steel Plain Carbon (1/16 in)): k=48.0, ρ=7854.0, c=0.559, t=0.0015, ε=0.9 Compartments (1): Compartment 'Compartment 1': 100.0x100.0x100.0 m, volume: 1000000.00 m³ (ceiling: OFF, wall: OFF, floor: OFF) Wall Vents (4): Wall Vent 'WallVent_1': Compartment 1 ↔ OUTSIDE, 100.0x100.0 m, bottom: 0.0 m Wall Vent 'WallVent_2': Compartment 1 ↔ OUTSIDE, 100.0x100.0 m, bottom: 0.0 m Wall Vent 'WallVent_3': Compartment 1 ↔ OUTSIDE, 100.0x100.0 m, bottom: 0.0 m Wall Vent 'WallVent_4': Compartment 1 ↔ OUTSIDE, 100.0x100.0 m, bottom: 0.0 m Fires (1): Fire 'n-Decane Test 1' (n-Decane Test 1_Fire) in 'Compartment 1' at (50, 50) (peak: 2 kW, duration: 27min, χr: 0.35) Devices (5): Target 'Targ 1' (PLATE) in 'Compartment 1' at (50, 50, 1.45) (material: STEELSHT, depth: 0.00075m) Target 'Targ 2' (PLATE) in 'Compartment 1' at (50, 50, 2.45) (material: STEELSHT, depth: 0.00075m) Target 'Targ 3' (PLATE) in 'Compartment 1' at (50, 50, 3.45) (material: STEELSHT, depth: 0.00075m) Target 'Targ 4' (PLATE) in 'Compartment 1' at (50, 50, 4.45) (material: STEELSHT, depth: 0.00075m) Target 'Targ 5' (PLATE) in 'Compartment 1' at (50, 50, 5.45) (material: STEELSHT, depth: 0.00075m) .. GENERATED FROM PYTHON SOURCE LINES 59-63 Step 3: Generate Training Data -------------------------------- We define parameter ranges and use Sobol sampling to generate a well-distributed training dataset. .. GENERATED FROM PYTHON SOURCE LINES 63-75 .. code-block:: Python param_bounds = { "heat_of_combustion": [5.0, 50.0], "radiative_fraction": [0.1, 0.5], "soot_yield": [0.01, 0.15], "target_location_z": [1.45, 5.45], # height of target above floor } print("Parameter ranges:") for param, bounds in param_bounds.items(): print(f" {param}: {bounds}") .. rst-class:: sphx-glr-script-out .. code-block:: none Parameter ranges: heat_of_combustion: [5.0, 50.0] radiative_fraction: [0.1, 0.5] soot_yield: [0.01, 0.15] target_location_z: [1.45, 5.45] .. GENERATED FROM PYTHON SOURCE LINES 76-78 We will use Sobol sampling to generate a training dataset. Sobol sequences provide low-discrepancy coverage of the parameter space. .. GENERATED FROM PYTHON SOURCE LINES 78-105 .. code-block:: Python def generate_samples(bounds_dict, n_samples, seed: int = 42): param_names = list(bounds_dict.keys()) lower = np.array([bounds[0] for bounds in bounds_dict.values()], dtype=float) upper = np.array([bounds[1] for bounds in bounds_dict.values()], dtype=float) sampler = qmc.Sobol(d=len(param_names), scramble=True, seed=seed) unit_samples = sampler.random(n_samples) # Centered discrepancy (default) disc_centered = qmc.discrepancy(unit_samples) # L2-star discrepancy disc_l2 = qmc.discrepancy(unit_samples, method="L2-star") print(f"Centered discrepancy: {disc_centered:.5f}") print(f"L2-star discrepancy: {disc_l2:.5f}") samples = qmc.scale(unit_samples, lower, upper) return pd.DataFrame(samples, columns=param_names) # Generate 5000 training samples training_samples = generate_samples(param_bounds, 5000) print(f"Generated {len(training_samples)} training samples") .. rst-class:: sphx-glr-script-out .. code-block:: none /home/runner/work/pycfast/pycfast/.venv/lib/python3.10/site-packages/scipy/stats/_qmc.py:993: UserWarning: The balance properties of Sobol' points require n to be a power of 2. sample = self._random(n, workers=workers) Centered discrepancy: 0.00000 L2-star discrepancy: 0.00044 Generated 5000 training samples .. GENERATED FROM PYTHON SOURCE LINES 106-109 Discrepancy score allows us to measure how well the samples cover the parameter space. Lower is better. Now we define the simulation function and run CFAST for each sample. .. GENERATED FROM PYTHON SOURCE LINES 109-138 .. code-block:: Python def run_cfast_simulation(row: pd.Series) -> float: data_table = model.fires[0].data_table temp_data_table = [ r[:5] + [row["soot_yield"]] + r[6:] if len(r) > 6 else r for r in data_table ] # update fire parameters in the model using :meth:`~pycfast.CFASTModel.update_fire_params` temp_model = model.update_fire_params( fire="n-Decane Test 1_Fire", data_table=temp_data_table, heat_of_combustion=row["heat_of_combustion"], radiative_fraction=row["radiative_fraction"], ) # Update the second target device location using :meth:`~pycfast.CFASTModel.update_device_params` temp_model = temp_model.update_device_params( device="Targ 1", location=[50.0, 50.0, row["target_location_z"]], # x, y, z ) sim_results = temp_model.run() max_trgsurt = sim_results["devices"]["TRGSURT_1"].max() return max_trgsurt .. GENERATED FROM PYTHON SOURCE LINES 139-140 Run simulations and collect training data .. GENERATED FROM PYTHON SOURCE LINES 140-163 .. code-block:: Python print("Running CFAST simulations...") results = [] for i, row in training_samples.iterrows(): print(f"Running simulation {i + 1}/{len(training_samples)}", end="\r") max_trgsurt = run_cfast_simulation(row) results.append( { "heat_of_combustion": row["heat_of_combustion"], "radiative_fraction": row["radiative_fraction"], "soot_yield": row["soot_yield"], "target_location_z": row["target_location_z"], "max_trgsurt": max_trgsurt, } ) training_data = pd.DataFrame(results) print(f"Collected {len(training_data)} successful simulations") print( f"TRGSURT range: {training_data['max_trgsurt'].min():.1f} - {training_data['max_trgsurt'].max():.1f} °C" ) .. rst-class:: sphx-glr-script-out .. code-block:: none Running CFAST simulations... 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GENERATED FROM PYTHON SOURCE LINES 164-166 Step 4: Quick Data Exploration ------------------------------- .. GENERATED FROM PYTHON SOURCE LINES 166-188 .. code-block:: Python # Show parameter correlations with output input_params = [ "heat_of_combustion", "radiative_fraction", "soot_yield", "target_location_z", ] correlations = training_data[input_params].corrwith(training_data["max_trgsurt"]) print("Parameter correlations with TRGSURT:") for param, corr in correlations.abs().sort_values(ascending=False).items(): direction = "+" if correlations[param] > 0 else "-" print(f" {param}: {direction}{corr:.3f}") # Quick visualization fig, ax = plt.subplots(1, 1, figsize=(8, 6)) sns.heatmap(training_data.corr(), annot=True, cmap="coolwarm", center=0, ax=ax) plt.title("Parameter Correlation Matrix") plt.tight_layout() plt.show() .. image-sg:: /auto_examples/images/sphx_glr_plot_06_surrogate_models_001.png :alt: Parameter Correlation Matrix :srcset: /auto_examples/images/sphx_glr_plot_06_surrogate_models_001.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none Parameter correlations with TRGSURT: target_location_z: -0.939 radiative_fraction: +0.129 soot_yield: -0.001 heat_of_combustion: +0.001 .. GENERATED FROM PYTHON SOURCE LINES 189-192 The correlation analysis shows that **target height (z-axis position)** has the strongest negative correlation with TRGSURT, making it the most influential parameter for temperature prediction. This makes physical sense since the farther the target device is from the fire source, the lower the surface temperature it experiences. **Radiative fraction** shows the second strongest correlation, showing the importance of radiative heat transfer in determining target surface temperatures in fire scenarios. .. GENERATED FROM PYTHON SOURCE LINES 194-196 Step 5: Train Surrogate Models -------------------------------- .. GENERATED FROM PYTHON SOURCE LINES 196-267 .. code-block:: Python # Prepare data for machine learning models X = training_data[input_params].values y = training_data["max_trgsurt"].values X_train, X_test, y_train, y_test = train_test_split( X, y, test_size=0.2, random_state=42 ) models = {} metrics = {} # Prepare models and evaluate their performance # 1. Linear Regression models["Linear"] = Pipeline( [("scaler", StandardScaler()), ("regressor", LinearRegression())] ) models["Linear"].fit(X_train, y_train) y_pred = models["Linear"].predict(X_test) metrics["Linear"] = { "R²": r2_score(y_test, y_pred), "RMSE": np.sqrt(mean_squared_error(y_test, y_pred)), } # 2. Polynomial Regression models["Polynomial"] = Pipeline( [ ("scaler", StandardScaler()), ("poly", PolynomialFeatures(degree=2, include_bias=False)), ("regressor", LinearRegression()), ] ) models["Polynomial"].fit(X_train, y_train) y_pred = models["Polynomial"].predict(X_test) metrics["Polynomial"] = { "R²": r2_score(y_test, y_pred), "RMSE": np.sqrt(mean_squared_error(y_test, y_pred)), } # 3. Gradient Boosting models["Gradient Boosting"] = Pipeline( [ ("scaler", StandardScaler()), ("regressor", GradientBoostingRegressor(n_estimators=100, random_state=42)), ] ) models["Gradient Boosting"].fit(X_train, y_train) y_pred = models["Gradient Boosting"].predict(X_test) metrics["Gradient Boosting"] = { "R²": r2_score(y_test, y_pred), "RMSE": np.sqrt(mean_squared_error(y_test, y_pred)), } # 4. Random Forest models["Random Forest"] = Pipeline( [ ("scaler", StandardScaler()), ("regressor", RandomForestRegressor(n_estimators=100, random_state=42)), ] ) models["Random Forest"].fit(X_train, y_train) y_pred = models["Random Forest"].predict(X_test) metrics["Random Forest"] = { "R²": r2_score(y_test, y_pred), "RMSE": np.sqrt(mean_squared_error(y_test, y_pred)), } print("Model Performance:") for name, metric in metrics.items(): print(f" {name}: R² = {metric['R²']:.4f}, RMSE = {metric['RMSE']:.2f} °C") .. rst-class:: sphx-glr-script-out .. code-block:: none Model Performance: Linear: R² = 0.8993, RMSE = 76.91 °C Polynomial: R² = 0.9776, RMSE = 36.30 °C Gradient Boosting: R² = 0.9988, RMSE = 8.56 °C Random Forest: R² = 0.9996, RMSE = 4.77 °C .. GENERATED FROM PYTHON SOURCE LINES 268-269 Neural net model in a separate cell below as this requires more setup. .. GENERATED FROM PYTHON SOURCE LINES 269-390 .. code-block:: Python class SimpleNN(nn.Module): def __init__(self, input_size): super().__init__() self.net = nn.Sequential( nn.Linear(input_size, 16), nn.ReLU(), nn.Linear(16, 16), nn.ReLU(), nn.Linear(16, 1), ) def forward(self, x): return self.net(x) scaler_nn = StandardScaler() X_train_scaled = scaler_nn.fit_transform(X_train) X_test_scaled = scaler_nn.transform(X_test) y_scaler = StandardScaler() y_train_scaled = y_scaler.fit_transform(y_train.reshape(-1, 1)).flatten() X_train_tensor = torch.FloatTensor(X_train_scaled) y_train_tensor = torch.FloatTensor(y_train_scaled).reshape(-1, 1) X_test_tensor = torch.FloatTensor(X_test_scaled) val_fraction = 0.2 n_val = int(len(X_train_tensor) * val_fraction) X_val_tensor = X_train_tensor[:n_val] y_val_tensor = y_train_tensor[:n_val] X_tr_tensor = X_train_tensor[n_val:] y_tr_tensor = y_train_tensor[n_val:] train_dataset = TensorDataset(X_tr_tensor, y_tr_tensor) val_dataset = TensorDataset(X_val_tensor, y_val_tensor) train_loader = DataLoader(train_dataset, batch_size=16, shuffle=True) val_loader = DataLoader(val_dataset, batch_size=256, shuffle=False) model_nn = SimpleNN(X_train.shape[1]) criterion = nn.MSELoss() optimizer = optim.Adam(model_nn.parameters(), lr=0.001, weight_decay=1e-5) scheduler = optim.lr_scheduler.ReduceLROnPlateau( optimizer, mode="min", factor=0.5, patience=10 ) best_val_loss = float("inf") patience = 20 patience_counter = 0 best_state = None history = {"train": [], "val": []} for epoch in range(1000): model_nn.train() train_loss = 0.0 for batch_X, batch_y in train_loader: optimizer.zero_grad() outputs = model_nn(batch_X) loss = criterion(outputs, batch_y) loss.backward() torch.nn.utils.clip_grad_norm_(model_nn.parameters(), max_norm=1.0) optimizer.step() train_loss += loss.item() train_loss /= len(train_loader) model_nn.eval() with torch.no_grad(): val_loss = 0.0 for batch_X, batch_y in val_loader: outputs = model_nn(batch_X) val_loss += criterion(outputs, batch_y).item() val_loss /= len(val_loader) scheduler.step(val_loss) history["train"].append(train_loss) history["val"].append(val_loss) if epoch % 40 == 0: print( f"Epoch {epoch}, Train Loss: {train_loss:.6f}, Val Loss: {val_loss:.6f}, LR: {optimizer.param_groups[0]['lr']:.6f}" ) if val_loss < best_val_loss: best_val_loss = val_loss best_state = {k: v.clone() for k, v in model_nn.state_dict().items()} patience_counter = 0 else: patience_counter += 1 if patience_counter >= patience: print(f"Early stopping at epoch {epoch + 1}") break if best_state: model_nn.load_state_dict(best_state) model_nn.eval() with torch.no_grad(): y_pred_nn_scaled = model_nn(X_test_tensor).cpu().numpy() y_pred_nn = y_scaler.inverse_transform(y_pred_nn_scaled).flatten() models["Neural Network"] = { "model": model_nn, "scaler": scaler_nn, "y_scaler": y_scaler, } metrics["Neural Network"] = { "R²": r2_score(y_test, y_pred_nn), "RMSE": np.sqrt(mean_squared_error(y_test, y_pred_nn)), } print( f"Neural Network: R² = {metrics['Neural Network']['R²']:.4f}, RMSE = {metrics['Neural Network']['RMSE']:.2f} °C" ) best_model = max(metrics.keys(), key=lambda k: metrics[k]["R²"]) print(f"\nBest model: {best_model} (R² = {metrics[best_model]['R²']:.4f})") .. rst-class:: sphx-glr-script-out .. code-block:: none Epoch 0, Train Loss: 0.489891, Val Loss: 0.061876, LR: 0.001000 Epoch 40, Train Loss: 0.005443, Val Loss: 0.004490, LR: 0.001000 Epoch 80, Train Loss: 0.000439, Val Loss: 0.000425, LR: 0.001000 Epoch 120, Train Loss: 0.000180, Val Loss: 0.000212, LR: 0.000250 Epoch 160, Train Loss: 0.000150, Val Loss: 0.000137, LR: 0.000250 Epoch 200, Train Loss: 0.000123, Val Loss: 0.000125, LR: 0.000063 Epoch 240, Train Loss: 0.000118, Val Loss: 0.000120, LR: 0.000031 Early stopping at epoch 269 Neural Network: R² = 0.9998, RMSE = 3.12 °C Best model: Neural Network (R² = 0.9998) .. GENERATED FROM PYTHON SOURCE LINES 391-392 Plotting the training history shows that the model is learning well without overfitting. .. GENERATED FROM PYTHON SOURCE LINES 392-409 .. code-block:: Python plt.figure(figsize=(7, 4)) plt.plot(history["train"], label="Training Loss", color="#0072B2", linewidth=2) plt.plot(history["val"], label="Validation Loss", color="#D55E00", linewidth=2) plt.xlabel("Epoch", fontsize=12) plt.ylabel("MSE Loss (scaled)", fontsize=12) plt.title("Neural Network Training and Validation Loss", fontsize=14) plt.yscale("log") plt.legend(fontsize=11) plt.grid(True, alpha=0.4) min_val_epoch = np.argmin(history["val"]) min_val_loss = history["val"][min_val_epoch] plt.tight_layout() plt.show() .. image-sg:: /auto_examples/images/sphx_glr_plot_06_surrogate_models_002.png :alt: Neural Network Training and Validation Loss :srcset: /auto_examples/images/sphx_glr_plot_06_surrogate_models_002.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 410-412 Step 6: Evaluate and Compare Models ------------------------------------ .. GENERATED FROM PYTHON SOURCE LINES 412-498 .. code-block:: Python model_names = list(metrics.keys()) n_models = len(model_names) fig = plt.figure(figsize=(20, 12)) for i, model_name in enumerate(model_names): ax = plt.subplot(2, n_models, i + 1) if model_name == "Neural Network": model_obj = models[model_name] model_obj["model"].eval() with torch.no_grad(): y_pred_scaled = model_obj["model"](X_test_tensor).numpy() y_pred = model_obj["y_scaler"].inverse_transform(y_pred_scaled).flatten() else: y_pred = models[model_name].predict(X_test) ax.scatter(y_test, y_pred, alpha=0.6, s=30) min_val, max_val = y_test.min(), y_test.max() ax.plot([min_val, max_val], [min_val, max_val], "r--", linewidth=2) ax.set_xlabel("Actual TRGSURT (°C)") ax.set_ylabel("Predicted TRGSURT (°C)") ax.set_title(f"{model_name}\nR² = {metrics[model_name]['R²']:.4f}") ax.grid(True, alpha=0.3) ax.text( 0.05, 0.95, f"RMSE = {metrics[model_name]['RMSE']:.1f}°C", transform=ax.transAxes, verticalalignment="top", bbox={"boxstyle": "round", "facecolor": "white", "alpha": 0.8}, ) ax_r2 = plt.subplot(2, 2, 3) r2_scores = [metrics[m]["R²"] for m in model_names] colors = ["blue", "green", "orange", "red"][: len(model_names)] bars = ax_r2.bar(model_names, r2_scores, color=colors) ax_r2.set_ylabel("R² Score") ax_r2.set_title("R² Score Comparison") ax_r2.tick_params(axis="x", rotation=45) ax_r2.grid(True, alpha=0.3) for bar, score in zip(bars, r2_scores, strict=False): height = bar.get_height() ax_r2.text( bar.get_x() + bar.get_width() / 2.0, height + 0.01, f"{score:.3f}", ha="center", va="bottom", fontsize=9, ) ax_rmse = plt.subplot(2, 2, 4) rmse_scores = [metrics[m]["RMSE"] for m in model_names] bars = ax_rmse.bar(model_names, rmse_scores, color=colors) ax_rmse.set_ylabel("RMSE (°C)") ax_rmse.set_title("RMSE Comparison") ax_rmse.tick_params(axis="x", rotation=45) ax_rmse.grid(True, alpha=0.3) for bar, score in zip(bars, rmse_scores, strict=False): height = bar.get_height() ax_rmse.text( bar.get_x() + bar.get_width() / 2.0, height + 1, f"{score:.1f}", ha="center", va="bottom", fontsize=9, ) plt.subplots_adjust(wspace=0.4, hspace=0.4) plt.show() print("Performance Summary:") for name, metric in metrics.items(): print(f"{name}: R² = {metric['R²']:.4f}, RMSE = {metric['RMSE']:.2f} °C") best_model = max(metrics.keys(), key=lambda k: metrics[k]["R²"]) print(f"\nBest model: {best_model} (R² = {metrics[best_model]['R²']:.4f})") .. image-sg:: /auto_examples/images/sphx_glr_plot_06_surrogate_models_003.png :alt: Linear R² = 0.8993, Polynomial R² = 0.9776, Gradient Boosting R² = 0.9988, Random Forest R² = 0.9996, Neural Network R² = 0.9998, R² Score Comparison, RMSE Comparison :srcset: /auto_examples/images/sphx_glr_plot_06_surrogate_models_003.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none Performance Summary: Linear: R² = 0.8993, RMSE = 76.91 °C Polynomial: R² = 0.9776, RMSE = 36.30 °C Gradient Boosting: R² = 0.9988, RMSE = 8.56 °C Random Forest: R² = 0.9996, RMSE = 4.77 °C Neural Network: R² = 0.9998, RMSE = 3.12 °C Best model: Neural Network (R² = 0.9998) .. GENERATED FROM PYTHON SOURCE LINES 499-501 Step 7: Rough Speed Comparison -------------------------------- .. GENERATED FROM PYTHON SOURCE LINES 501-537 .. code-block:: Python import time test_params = training_samples.iloc[0] start = time.time() test_model_run = run_cfast_simulation(test_params) cfast_time = time.time() - start test_X = np.array( [ [ test_params["heat_of_combustion"], test_params["radiative_fraction"], test_params["soot_yield"], test_params["target_location_z"], ] ] ) start = time.time() if best_model == "Neural Network": X_scaled = models[best_model]["scaler"].transform(test_X) X_tensor = torch.FloatTensor(X_scaled) models[best_model]["model"].eval() with torch.no_grad(): pred = models[best_model]["model"](X_tensor).numpy() else: pred = models[best_model].predict(test_X) surrogate_time = time.time() - start speedup = cfast_time / surrogate_time print("Rough Speed comparison:") print(f"CFAST: {cfast_time:.3f} seconds") print(f"{best_model}: {surrogate_time:.6f} seconds") print(f"Speedup: {speedup:.0f}x faster") .. rst-class:: sphx-glr-script-out .. code-block:: none Rough Speed comparison: CFAST: 0.540 seconds Neural Network: 0.000528 seconds Speedup: 1022x faster .. GENERATED FROM PYTHON SOURCE LINES 538-539 Surrogate models perform well on test data and is able to speed up predictions by several orders of magnitude. Of Course this is because the parameter space is small and the model is simple. More complex models will require more training data and more sophisticated surrogate models. .. GENERATED FROM PYTHON SOURCE LINES 541-543 Cleanup ------- .. GENERATED FROM PYTHON SOURCE LINES 543-553 .. code-block:: Python import glob import os files_to_remove = glob.glob("SP_AST_Diesel_1p1*") for file in files_to_remove: if os.path.exists(file): os.remove(file) print("Cleanup completed!") .. rst-class:: sphx-glr-script-out .. code-block:: none Cleanup completed! .. rst-class:: sphx-glr-timing **Total running time of the script:** (45 minutes 34.684 seconds) .. _sphx_glr_download_auto_examples_plot_06_surrogate_models.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_06_surrogate_models.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_06_surrogate_models.py ` .. container:: sphx-glr-download sphx-glr-download-zip :download:`Download zipped: plot_06_surrogate_models.zip ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_