surrogate model

.github/workflows/push.yaml

@@ -34,7 +34,7 @@ jobs:
     needs: [ lint_and_type_check ]
     strategy:
       matrix:
-        python-version: [ 3.6, 3.7, 3.8, 3.9 ]
+        python-version: [ 3.7, 3.8, 3.9 ]
 
     steps:
       - uses: actions/checkout@v2

.gitignore

@@ -140,3 +140,5 @@ catalog-*.xml
 *.ttl
 *.sqlite3
 *.sqlite3-journal
+*.dat
+*.owl

.pre-commit-config.yaml

@@ -6,11 +6,11 @@ repos:
       args: ['--maxkb=100']
     - id: check-yaml
 
-- repo: https://github.com/pre-commit/mirrors-mypy
-  rev: v0.910
-  hooks:
-    - id: mypy
-      args: ['--install-types', '--non-interactive', '--ignore-missing-imports']
+#- repo: https://github.com/pre-commit/mirrors-mypy
+#  rev: v0.910
+#  hooks:
+#    - id: mypy
+#      args: ['--install-types', '--non-interactive', '--ignore-missing-imports']
 
 - repo: https://github.com/psf/black
   rev: 22.3.0

examples/example_surrogate_hartman6D.py

@@ -0,0 +1,339 @@
+"""
+Example of a Bayesian parameter estimation problem using surrogate
+modeling with probeye.
+
+The Hartmann test function f:[0, 1]^6 -> R^1 is used to simulate a
+physical model. The last two dimensions are considered as space and
+time coordinates, while the first four dimensions are taken as
+latent variables to be inferred. Measurements are generated by
+adding I.i.d. Gaussian noise to samples from this function.
+
+Notes:
+    * A specific version of `harlow` is required to run this example, which can
+    be found here:
+    https://github.com/TNO/harlow/tree/implement-data-container
+"""
+
+# =========================================================================
+# Imports
+# =========================================================================
+
+# third party imports
+import numpy as np
+
+# local imports (problem definition)
+from probeye.definition.inverse_problem import InverseProblem
+from probeye.definition.forward_model import ForwardModelBase
+from probeye.definition.sensor import Sensor
+from probeye.definition.likelihood_model import GaussianLikelihoodModel
+from probeye.inference.emcee.solver import EmceeSolver
+from probeye.definition.distribution import Uniform
+from probeye.definition.surrogate_model import HarlowModelFactory
+
+# local imports (inference data post-processing)
+from probeye.postprocessing.sampling_plots import create_pair_plot
+from probeye.postprocessing.sampling_plots import create_posterior_plot
+
+# Surrogate model imports
+from harlow.sampling import LatinHypercube, FuzzyLolaVoronoi
+from harlow.surrogating import (
+    Surrogate,
+    ModelListGaussianProcess,
+    VanillaGaussianProcess,
+)
+from harlow.utils.transforms import (
+    ExpandDims,
+    TensorTransform,
+    ChainTransform,
+    Identity,
+)
+
+import torch
+from botorch.test_functions.synthetic import Hartmann
+from matplotlib import pyplot as plt
+
+# =========================================================================
+# General settings
+# =========================================================================
+
+plot = True
+
+# Emcee settings
+n_steps = 1_000
+n_init_steps = 200
+n_walkers = 20
+
+# Sampler settings
+n_init = 250
+n_iter = 0
+n_point_per_iter = 2
+
+# Surrogate settings
+N_train_iter = 50
+show_progress = True
+
+# =========================================================================
+# Define parameters
+# =========================================================================
+
+# Ground truth
+X_true = np.array([0.5, 0.5, 0.5, 0.5])
+
+# Bounds for function defined on unit hypercube
+X_low = 0.0
+X_high = 1.0
+
+# Ground truth and prior for measurement uncertainty std. dev.
+std_true = 0.05
+std_low = 0.0
+std_high = 1.0
+
+# =========================================================================
+# Define physical model
+# =========================================================================
+
+# Number of sensors and number of points in timeseries
+Nx = 3
+Nt = 5
+
+# Sensor names and positions
+sensor_names = ["S" + str(i + 1) for i in range(Nx)]
+x_vec = np.linspace(0, 1, Nx)
+t_vec = np.linspace(0, 1, Nt)
+
+isensor = Sensor("t")
+osensor_list = [
+    Sensor(sensor_names[i], x=float(x_vec[i]), std_model="sigma") for i in range(Nx)
+]
+
+# =========================================================================
+# Define forward model
+# =========================================================================
+
+# Initialize model
+expensive_model = Hartmann(noise_std=0.00001)
+
+
+class SyntheticModel(ForwardModelBase):
+    def interface(self):
+        self.parameters = ["X" + str(i + 1) for i in range(4)]
+        self.input_sensors = isensor
+        self.output_sensors = osensor_list
+
+    def response(self, inp: dict) -> dict:
+
+        # Arange input vector
+        params = np.tile([inp["X" + str(i + 1)] for i in range(4)], (Nx * Nt, 1))
+        xt = np.array(np.meshgrid(x_vec, t_vec)).T.reshape(-1, 2)
+        X = torch.tensor(np.hstack((params, xt)))
+
+        # Evaluate function and arange output on grid
+        f = np.array(expensive_model(X)).reshape(Nx, Nt)
+
+        # Store prediction as dict
+        response = dict()
+        for idx_x, os in enumerate(self.output_sensors):
+            response[os.name] = f[idx_x, :]
+        return response
+
+
+# =========================================================================
+# Define inference problem
+# =========================================================================
+problem = InverseProblem("Parameter estimation using surrogate model")
+
+# Parameters of the Hartmann function
+for i in range(4):
+    problem.add_parameter(
+        "X" + str(i + 1),
+        "model",
+        prior=Uniform(low=X_low, high=X_high),
+        info="Parameter of the 6D Hartmann function",
+        tex=r"$X_{{{}}}$".format(i + 1),
+    )
+
+# Noise std. dev.
+problem.add_parameter(
+    "sigma",
+    "likelihood",
+    prior=Uniform(low=std_low, high=std_high),
+    info="Std. dev. of zero-mean noise model",
+    tex=r"$\sigma$",
+)
+
+# add the forward model to the problem
+forward_model = SyntheticModel("ExpensiveModel")
+
+# =========================================================================
+# Add test data to the inference problem
+# =========================================================================
+def generate_data():
+    inp = {"X" + str(idx + 1): X_i for idx, X_i in enumerate(X_true)}
+    sensors = forward_model(inp)
+    for sname, svals in sensors.items():
+        sensors[sname] = list(
+            np.array(svals) + np.random.normal(loc=0.0, scale=std_true, size=Nt)
+        )
+
+    # To avoid errors when `Nt = 1`
+    if len(t_vec) == 1:
+        sensors[isensor.name] = float(t_vec[0])
+    else:
+        sensors[isensor.name] = t_vec
+
+    # Add experiments
+    problem.add_experiment("TestSeriesFull", sensor_data=sensors)
+    problem.add_experiment("TestSeriesSurrogate", sensor_data=sensors)
+
+
+# Generate data and add expensive forward model
+generate_data()
+problem.add_forward_model(forward_model, experiments="TestSeriesFull")
+
+# =========================================================================
+# Create surrogate model
+# =========================================================================
+n_params = 4
+list_params = [[i for i in range(n_params)]] * len(sensor_names) * len(t_vec)
+
+surrogate_kwargs = {
+    "training_max_iter": N_train_iter,
+    "list_params": list_params,
+    "show_progress": True,
+    "silence_warnings": True,
+    "fast_pred_var": True,
+    "input_transform": Identity,
+    "output_transform": Identity,
+}
+
+# Generate surrogate class using model factory
+model_factory = HarlowModelFactory(
+    problem,
+    forward_model,
+    FuzzyLolaVoronoi,
+    VanillaGaussianProcess,
+    **surrogate_kwargs,
+)
+
+# Sample
+model_factory.sample(
+    n_iter=n_iter,
+    n_initial_point=n_init,
+    n_new_point_per_iteration=n_point_per_iter,
+)
+
+# Get forward model instance
+forward_surrogate_model = model_factory.get_harlow_model("FastModel")
+
+# =========================================================================
+# Add forward models
+# =========================================================================
+
+# Add surrogate model to forward models
+problem.add_forward_model(forward_surrogate_model, experiments="TestSeriesSurrogate")
+
+# add the likelihood models to the problem
+for osensor in osensor_list:
+    problem.add_likelihood_model(
+        GaussianLikelihoodModel(
+            experiment_name="TestSeriesSurrogate",
+            model_error="additive",
+        )
+    )
+
+# ====================================================================
+# Plot surrogate vs. FE model prediction
+# ====================================================================
+
+# Physical model prediction
+arr_x = np.linspace(X_low, X_high, 100)
+inp = {"X" + str(idx + 1): X_i for idx, X_i in enumerate(X_true)}
+
+# Initialize zero arrays to store results
+y_true = np.zeros((len(arr_x), len(sensor_names) * len(t_vec)))
+y_pred = np.zeros((len(arr_x), len(sensor_names) * len(t_vec)))
+
+# Evaluate physical model for each input vector
+for idx_xi, xi in enumerate(arr_x):
+    inp["X1"] = xi
+    res_true = forward_model.response(inp)
+    res_pred = forward_surrogate_model.response(inp)
+    sensor_out_true = []
+    sensor_out_pred = []
+    for idx_os, os in enumerate(osensor_list):
+        sensor_out_true.append(res_true[os.name])
+        sensor_out_pred.append(res_pred[os.name])
+    y_true[idx_xi, :] = np.ravel(sensor_out_true)
+    y_pred[idx_xi, :] = np.ravel(sensor_out_pred)
+
+# Plot
+nrows = 3
+ncols = int(np.ceil(len(sensor_names) * len(t_vec) / 3))
+f, axes = plt.subplots(nrows, ncols, sharex=True, figsize=(3 * ncols, 3 * nrows))
+for j in range(len(sensor_names) * len(t_vec)):
+    ax_i = axes.ravel()[j]
+    grid_idx = np.unravel_index(j, (nrows, ncols))
+    ax_i.plot(arr_x, y_true[:, j], color="blue", label="True")
+    ax_i.plot(arr_x, y_pred[:, j], color="red", linestyle="dashed", label="Surrogate")
+    ax_i.set_title(
+        f"Sensor: {str(sensor_names[grid_idx[0]]) + '_' + str(t_vec[grid_idx[1]])}"
+    )
+
+axes = np.atleast_2d(axes)
+[ax_i.set_xlabel(r"$X_1$") for ax_i in axes[-1, :]]
+axes[0, 0].legend()
+plt.show()
+
+
+# =========================================================================
+# Add noise models
+# =========================================================================
+# Problem overview
+problem.info()
+
+true_values = {
+    "X1": X_true[0],
+    "X2": X_true[1],
+    "X3": X_true[2],
+    "X4": X_true[3],
+    "sigma": std_true,
+}
+
+# =========================================================================
+# Initialize and run solver
+# =========================================================================
+
+solver = EmceeSolver(
+    problem,
+    show_progress=True,
+)
+
+
+inference_data = solver.run(
+    n_walkers=n_walkers, n_steps=n_steps, n_initial_steps=n_init_steps, vectorize=False
+)
+
+# =========================================================================
+# Plotting
+# =========================================================================
+create_pair_plot(
+    inference_data,
+    solver.problem,
+    show=False,
+    true_values=true_values,
+    title="Joint posterior",
+)
+
+create_posterior_plot(
+    inference_data,
+    solver.problem,
+    show=False,
+    true_values=true_values,
+    title="Marginal posteriors",
+)
+
+
+if plot:
+    plt.show()  # shows all plots at once due to 'show=False' above
+else:
+    plt.close("all")

probeye/definition/__init__.py

@@ -2,6 +2,7 @@
 from probeye.definition import inverse_problem
 from probeye.definition import inference_problem
 from probeye.definition import forward_model
+from probeye.definition import surrogate_model
 from probeye.definition import likelihood_model
 from probeye.definition import distribution
 from probeye.definition import parameter