diff --git a/BayesValidRox/surrogate_models/RegressionFastARD.py b/BayesValidRox/surrogate_models/RegressionFastARD.py
index 162f1fa69944ee356553f73c7737fd3774a5e489..da9a1ff1e0e937d2ae368a3a7440e95fc107bcb1 100755
--- a/BayesValidRox/surrogate_models/RegressionFastARD.py
+++ b/BayesValidRox/surrogate_models/RegressionFastARD.py
@@ -196,8 +196,13 @@ class RegressionFastARD():
Returns self.
'''
X, y = check_X_y(X, y, dtype=np.float64, y_numeric=True)
- X, y, X_mean, y_mean, X_std = self._center_data(X, y)
n_samples, n_features = X.shape
+
+ X, y, X_mean, y_mean, X_std = self._center_data(X, y)
+ self._x_mean_ = X_mean
+ self._y_mean = y_mean
+ self._x_std = X_std
+
# precompute X'*Y , X'*X for faster iterations & allocate memory for
# sparsity & quality vectors
@@ -228,7 +233,7 @@ class RegressionFastARD():
else:
# in case of almost perfect multicollinearity between some features
# start from feature 0
- if np.sum( XXd - X_mean**2 < np.finfo(np.float32).eps ) >0: #>= 0:
+ if np.sum( XXd - X_mean**2 < np.finfo(np.float32).eps ) > 0:#>= 0:
A[0] = np.finfo(np.float16).eps
active[0] = True
@@ -265,6 +270,11 @@ class RegressionFastARD():
# update precision parameter for noise distribution
rss = np.sum( ( y - np.dot(X[:,active] , Mn) )**2 )
+ # if near perfect fit , then terminate
+ if rss / n_samples < self.tol:
+ warnings.warn('Early termination due to near perfect fit')
+ converged = True
+ break
beta = n_samples - np.sum(active) + np.sum(Aa * Sdiag )
beta /= ( rss + np.finfo(np.float32).eps )
@@ -339,10 +349,12 @@ class RegressionFastARD():
var_hat: numpy array of size (n_samples_test,)
Variance of predictive distribution
'''
- y_hat = np.dot(X[:,self.active_],self.coef_[self.active_])
+ x = (X - self._x_mean_) / self._x_std
+ y_hat = np.dot(x,self.coef_) + self._y_mean
+
if return_std:
var_hat = 1./self.alpha_
- var_hat += np.sum( np.dot(X[:,self.active_],self.sigma_) * X[:,self.active_], axis = 1)
+ var_hat += np.sum( np.dot(x[:,self.active_],self.sigma_) * x[:,self.active_], axis = 1)
std_hat = np.sqrt(var_hat)
return y_hat, std_hat
else:
diff --git a/BayesValidRox/surrogate_models/surrogate_models.py b/BayesValidRox/surrogate_models/surrogate_models.py
index a10eb417e67ab889a3312ba4de05b372adb47fd8..c1277875ac5d10db18bd621b4cc2c3d16dbecfb0 100644
--- a/BayesValidRox/surrogate_models/surrogate_models.py
+++ b/BayesValidRox/surrogate_models/surrogate_models.py
@@ -389,14 +389,14 @@ class aPCE:
# Calculate the univariate polynomials
for parIdx in range(NofPa):
+
polycoeffs = self.poly_rec_coeffs(n_max, polytypes[parIdx], parIdx)
for deg in range(P):
univ_vals[:,parIdx,deg] = univ_kernel(ExpDesignX[:,parIdx], deg)
-
+
# ----------------
else: # Only for Uniform, Normal, Gamma, Beta
-
for parIdx in range(NofPa):
AB, dist = self.poly_rec_coeffs(n_max, polytypes[parIdx], parIdx)
@@ -408,7 +408,7 @@ class aPCE:
U = dist.inv(u)
univ_vals[:,parIdx,:] = self.eval_rec_rule(U,AB,nonrecursive=False)
-
+
return univ_vals
#--------------------------------------------------------------------------------------------------------
def PCE_create_Psi(self,BasisIndices,univ_p_val):
@@ -490,27 +490,29 @@ class aPCE:
Lambda = 1 / np.var(ModelOutput) if np.var(ModelOutput) !=0 else 1e-6
# Bayes sparse adaptive aPCE
- if RegMethod != 'OLS':
- if RegMethod == 'BRR' or np.all(ModelOutput==0):
+ if RegMethod.lower() != 'ols':
+ if RegMethod.lower() == 'brr' or np.all(ModelOutput==0):
clf_poly = linear_model.BayesianRidge(n_iter=1000, tol=1e-7,
- fit_intercept=False,
+ fit_intercept=True,
compute_score=compute_score,
lambda_1=Lambda, lambda_2=Lambda)
- elif RegMethod == 'ARD':
- clf_poly = ARDRegression(fit_intercept=False,compute_score=compute_score,
+ elif RegMethod.lower() == 'ard':
+ clf_poly = ARDRegression(fit_intercept=True,compute_score=compute_score,
n_iter=1000, tol= 0.001)
# alpha_1=1e-6, alpha_2=1e-6,
# lambda_1=Lambda, lambda_2=Lambda)
- elif RegMethod == 'FastARD':
- clf_poly = RegressionFastARD(start=startBasisIndices,fit_intercept=False,compute_score=compute_score,
+ elif RegMethod.lower() == 'fastard':
+ clf_poly = RegressionFastARD(start=startBasisIndices,
+ fit_intercept=True,
+ compute_score=compute_score,
n_iter=1500, tol=1e-3)
- elif RegMethod == 'LARS':
+ elif RegMethod.lower() == 'lars':
clf_poly = linear_model.Lars(fit_intercept=False)
- elif RegMethod == 'SGDR':
+ elif RegMethod.lower() == 'sgdr':
clf_poly = linear_model.SGDRegressor(fit_intercept = False, max_iter=5000, tol=1e-7)
# Fit
@@ -522,7 +524,7 @@ class aPCE:
nnz_idx = np.nonzero(clf_poly.coef_)[0]
if len(nnz_idx) == 0 or nnz_idx[0] != 0:
- #print("\nWarning: Adding the first regressor.")
+ # print("\nWarning: Adding the first regressor.")
nnz_idx = np.insert(np.nonzero(clf_poly.coef_)[0], 0, 0)
# Remove the zero entries for Bases and PSI if need be
@@ -629,7 +631,7 @@ class aPCE:
# Calculate and save the score of LOOCV
score, LCerror = self.CorrectedLeaveoutError(sparsePSI, Coeffs, ModelOutput, clf_poly)
-
+
# Check the convergence of noise for FastARD
if self.RegMethod == 'FastARD' and clf_poly.alpha_ < np.finfo(np.float32).eps:
score = -np.inf
@@ -685,7 +687,6 @@ class aPCE:
# ------------------ Summary of results ------------------
# Select the one with the best score and save the necessary outputs
- print("scores:",scores)
bestIdx = np.nanargmax(scores)+1
coeffs = AllCoeffs[str(bestIdx)]
PolynomialDegrees = AllIndices_Sparse[str(bestIdx)]
@@ -864,12 +865,12 @@ class aPCE:
from sklearn.decomposition import PCA as sklearnPCA
# from sklearn.decomposition import TruncatedSVD as TruncatedSVD
n_samples, n_features = Output.shape
- covar_matrix = sklearnPCA(n_components=n_features) #None
+ covar_matrix = sklearnPCA(n_components=None)
covar_matrix.fit(Output)
var = np.cumsum(np.round(covar_matrix.explained_variance_ratio_, decimals=5)*100)
try:
- selected_n_components = np.where(var>=99.999)[0][0] + 1
+ selected_n_components = np.where(var>=99.99)[0][0] + 1
except:
selected_n_components = min(n_samples, n_features)
@@ -877,7 +878,7 @@ class aPCE:
pca = sklearnPCA(n_components=nComponents)
OutputMatrix = pca.fit_transform(Output)
-
+
return pca, OutputMatrix
#--------------------------------------------------------------------------------------------------------
diff --git a/BayesValidRox/tests/AnalyticalFunction/Test_AnalyticalFunction.py b/BayesValidRox/tests/AnalyticalFunction/Test_AnalyticalFunction.py
index bf4ccf4c69648d521d2f9d8386413f867f57adbc..f074d439ba4acc93b79c75083386aaaafa33bc8e 100755
--- a/BayesValidRox/tests/AnalyticalFunction/Test_AnalyticalFunction.py
+++ b/BayesValidRox/tests/AnalyticalFunction/Test_AnalyticalFunction.py
@@ -80,7 +80,7 @@ if __name__ == "__main__":
# inputParams = np.load('data/InputParameters_{}.npy'.format(ndim))
# for i in range(ndim):
# Inputs.addMarginals()
- # Inputs.Marginals[i].Name = 'x'+str(i+1)
+ # Inputs.Marginals[i].Name = '$X_{%s}$'%(i+1)
# Inputs.Marginals[i].InputValues = inputParams[:,i]
#=====================================================
@@ -103,7 +103,6 @@ if __name__ == "__main__":
# 1)OLS: Ordinary Least Square 2)BRR: Bayesian Ridge Regression
# 3)LARS: Least angle regression 4)ARD: Bayesian ARD Regression
# 5)FastARD: Fast Bayesian ARD Regression
- # 6)SGDR: Stochastic gradient descent learning
# MetaModelOpts.metaModel = 'PCEKriging'
MetaModelOpts.RegMethod = 'FastARD'
MetaModelOpts.DimRedMethod = 'PCA'
@@ -124,7 +123,7 @@ if __name__ == "__main__":
# Sampling methods
# 1) random 2) latin_hypercube 3) sobol 4) halton 5) hammersley 6) chebyshev(FT)
# 7) korobov 8) grid(FT) 9) nested_grid(FT) 10)user
- MetaModelOpts.ExpDesign.SamplingMethod = 'latin_hypercube'
+ MetaModelOpts.ExpDesign.SamplingMethod = 'random'
# Sequential experimental design (needed only for sequential ExpDesign)
MetaModelOpts.ExpDesign.NrofNewSample = 1
@@ -221,7 +220,7 @@ if __name__ == "__main__":
# Compute and print RMSE error
PostPCE.relErrorPCEModel(nSamples=3000)
- sys.exit('STOP!!')
+ # sys.exit('STOP!!')
#=====================================================
#======== Bayesian inference with Emulator ==========
#=====================================================
@@ -229,8 +228,7 @@ if __name__ == "__main__":
BayesOpts.emulator = True
# BME Bootstrap
- BayesOpts.Bootstrap = True
- BayesOpts.NrofSamples = 100000
+ BayesOpts.Bootstrap = False
BayesOpts.BootstrapItrNr = 10
BayesOpts.BootstrapNoise = 0.05
diff --git a/BayesValidRox/tests/PollutionTest/Pollution_Test.py b/BayesValidRox/tests/PollutionTest/Pollution_Test.py
index 6507a75009e568e8c6c48384bbd80cf053182e6c..55d84c1339ff37f1cc299e7d8c49c0614459044d 100644
--- a/BayesValidRox/tests/PollutionTest/Pollution_Test.py
+++ b/BayesValidRox/tests/PollutionTest/Pollution_Test.py
@@ -36,7 +36,7 @@ if __name__ == "__main__":
#=====================================================
#============= COMPUTATIONAL MODEL ================
#=====================================================
- Model = FuncForwardModel('Pollution')
+ Model = FuncForwardModel()
Model.Type = 'Function'
Model.pyFile = 'Pollution'
@@ -107,7 +107,7 @@ if __name__ == "__main__":
NrofInitSamples = 200
MetaModelOpts.ExpDesign.NrSamples = NrofInitSamples
- MetaModelOpts.ExpDesign.SamplingMethod = 'MC' # 1)MC 2)LHS 3)PCM 4)LSCM 5)user
+ MetaModelOpts.ExpDesign.SamplingMethod = 'random' # 1)MC 2)LHS 3)PCM 4)LSCM 5)user
MetaModelOpts.ExpDesign.Method = 'normal' # 1) normal 2) sequential
# Sequential experimental design (needed only for sequential ExpDesign)