Commented out older model to remove the autograd dependency.

pes_to_spec/model.py

@@ -3,8 +3,6 @@ from __future__ import annotations
 import joblib
 
 import numpy as np
-from autograd import numpy as anp
-from autograd import grad
 from scipy.signal import fftconvolve
 from scipy.signal import find_peaks_cwt
 from scipy.optimize import fmin_l_bfgs_b
@@ -25,6 +23,168 @@ from joblib import Parallel, delayed
 
 from typing import Any, Dict, List, Optional, Union, Tuple
 
+# previous method with a single matrix, but using gradient descent
+# ARDRegression to be used instead
+# advantages:
+# * parallelization
+# * using evidence maximization as an iterative method
+# * automatic relevance determination to reduce overtraining
+#
+#from autograd import numpy as anp
+#from autograd import grad
+#class FitModel(RegressorMixin, BaseEstimator):
+#    """
+#    Linear regression model with uncertainties.
+#
+#    Args:
+#      l: Regularization coefficient.
+#    """
+#    def __init__(self, l: float=1e-6):
+#        self.l = l
+#
+#        # model parameter sizes
+#        self.Nx: int = 0
+#        self.Ny: int = 0
+#
+#        # fit result
+#        self.A_inf: Optional[np.ndarray] = None
+#        self.b_inf: Optional[np.ndarray] = None
+#        self.u_inf: Optional[np.ndarray] = None
+#
+#        # fit monitoring
+#        self.loss_train: List[float] = list()
+#        self.loss_test: List[float] = list()
+#
+#        self.input_data = None
+#
+#    def fit(self, X: np.ndarray, y: np.ndarray, **fit_params) -> RegressorMixin:
+#        """
+#        Perform the fit and evaluate uncertainties with the test set.
+#
+#        Args:
+#          X: The input.
+#          y: The target.
+#          fit_params: If it contains X_test and y_test, they are used to validate the model.
+#
+#        Returns: The object itself.
+#        """
+#        if 'X_test' in fit_params and 'y_test' in fit_params:
+#            X_test = fit_params['X_test']
+#            y_test = fit_params['y_test']
+#        else:
+#            X_test = X
+#            y_test = y
+#
+#        # model parameter sizes
+#        self.Nx: int = int(X.shape[1])
+#        self.Ny: int = int(y.shape[1])
+#
+#        # initial parameter values
+#        A0: np.ndarray = np.eye(self.Nx, self.Ny).reshape(self.Nx*self.Ny)
+#        b0: np.ndarray = np.zeros(self.Ny)
+#        Aeps: np.ndarray = np.zeros(self.Nx)
+#        u0: np.ndarray = np.zeros(self.Ny)
+#        x0: np.ndarray = np.concatenate((A0, b0, u0, Aeps), axis=0)
+#
+#        # reset loss monitoring
+#        self.loss_train: List[float] = list()
+#        self.loss_test: List[float] = list()
+#
+#        def loss(x: np.ndarray, X: np.ndarray, Y: np.ndarray) -> float:
+#            """
+#            Calculate the loss function value for a given parameter set `x`.
+#
+#            Args:
+#              x: The parameters as a flat array.
+#              X: The independent-variable dataset.
+#              Y: The dependent-variable dataset.
+#
+#            Returns: The loss.
+#            """
+#            # diag( (in @ x - out) @ (in @ x - out)^T )
+#            A = x[:self.Nx*self.Ny].reshape((self.Nx, self.Ny))
+#            b = x[self.Nx*self.Ny:(self.Nx*self.Ny+self.Ny)].reshape((1, self.Ny))
+#
+#            b_eps = x[(self.Nx*self.Ny+self.Ny):(self.Nx*self.Ny+self.Ny+self.Ny)].reshape((1, self.Ny))
+#            A_eps = x[(self.Nx*self.Ny+self.Ny+self.Ny):].reshape((self.Nx, 1))
+#            log_unc = anp.matmul(X, A_eps) + b_eps
+#
+#            #log_unc = anp.log(anp.exp(log_unc) + anp.exp(log_eps))
+#            iunc2 = anp.exp(-2*log_unc)
+#
+#            L = anp.mean( (0.5*((anp.matmul(X, A) + b - Y)**2)*iunc2 + log_unc).sum(axis=1), axis=0 )
+#            weights2 = (anp.sum(anp.square(A.ravel()))
+#                        #+ anp.sum(anp.square(b.ravel()))
+#                        #+ anp.sum(anp.square(A_eps.ravel()))
+#                        #+ anp.sum(anp.square(b_eps.ravel()))
+#                        )
+#            return L + self.l/2 * weights2
+#
+#        def loss_history(x: np.ndarray) -> float:
+#            """
+#            Calculate the loss function and keep a history of it in training and testing.
+#
+#            Args:
+#              x: Parameters flattened out.
+#
+#            Returns: The loss value.
+#            """
+#            l_train = loss(x, X, y)
+#            l_test = loss(x, X_test, y_test)
+#
+#            self.loss_train += [l_train]
+#            self.loss_test += [l_test]
+#            return l_train
+#
+#        def loss_train(x: np.ndarray) -> float:
+#            """
+#            Calculate the loss function for the training dataset.
+#
+#            Args:
+#              x: Parameters flattened out.
+#
+#            Returns: The loss value.
+#            """
+#            l_train = loss(x, X, y)
+#            return l_train
+#
+#        grad_loss = grad(loss_train)
+#        sc_op = fmin_l_bfgs_b(loss_history,
+#                              x0,
+#                              grad_loss,
+#                              disp=True,
+#                              factr=1e7,
+#                              maxiter=100,
+#                              iprint=0)
+#
+#        # Inference
+#        self.A_inf = sc_op[0][:self.Nx*self.Ny].reshape(self.Nx, self.Ny)
+#        self.b_inf = sc_op[0][self.Nx*self.Ny:(self.Nx*self.Ny+self.Ny)].reshape(1, self.Ny)
+#        self.u_inf = sc_op[0][(self.Nx*self.Ny+self.Ny):(self.Nx*self.Ny+self.Ny+self.Ny)].reshape(1, self.Ny) # removed np.exp
+#        self.A_eps = sc_op[0][(self.Nx*self.Ny+self.Ny+self.Ny):].reshape(self.Nx, 1)
+#
+#    def predict(self, X: np.ndarray, return_std: bool=False) -> Union[Tuple[np.ndarray, np.ndarray], np.ndarray]:
+#        """
+#        Predict y from X.
+#
+#        Args:
+#          X: Input dataset.
+#
+#        Returns: Predicted Y and, if return_std is True, also its uncertainty.
+#        """
+#
+#        # result
+#        y = (X @ self.A_inf + self.b_inf)
+#        if not return_std:
+#            return y
+#        # flat uncertainty
+#        y_unc = self.u_inf[0,:]
+#        # input-dependent uncertainty
+#        y_eps = np.exp(X @ self.A_eps + y_unc)
+#        return y, y_eps
+
+
+
 def matching_ids(a: np.ndarray, b: np.ndarray, c: np.ndarray) -> np.ndarray:
     """Returns list of train IDs common to sets a, b and c."""
     unique_ids = list(set(a).intersection(b).intersection(c))
@@ -272,158 +432,6 @@ class SelectRelevantLowResolution(TransformerMixin, BaseEstimator):
         plt.savefig(filename)
         plt.close(fig)
 
-class FitModel(RegressorMixin, BaseEstimator):
-    """
-    Linear regression model with uncertainties.
-
-    Args:
-      l: Regularization coefficient.
-    """
-    def __init__(self, l: float=1e-6):
-        self.l = l
-
-        # model parameter sizes
-        self.Nx: int = 0
-        self.Ny: int = 0
-
-        # fit result
-        self.A_inf: Optional[np.ndarray] = None
-        self.b_inf: Optional[np.ndarray] = None
-        self.u_inf: Optional[np.ndarray] = None
-
-        # fit monitoring
-        self.loss_train: List[float] = list()
-        self.loss_test: List[float] = list()
-
-        self.input_data = None
-
-    def fit(self, X: np.ndarray, y: np.ndarray, **fit_params) -> RegressorMixin:
-        """
-        Perform the fit and evaluate uncertainties with the test set.
-
-        Args:
-          X: The input.
-          y: The target.
-          fit_params: If it contains X_test and y_test, they are used to validate the model.
-
-        Returns: The object itself.
-        """
-        if 'X_test' in fit_params and 'y_test' in fit_params:
-            X_test = fit_params['X_test']
-            y_test = fit_params['y_test']
-        else:
-            X_test = X
-            y_test = y
-
-        # model parameter sizes
-        self.Nx: int = int(X.shape[1])
-        self.Ny: int = int(y.shape[1])
-
-        # initial parameter values
-        A0: np.ndarray = np.eye(self.Nx, self.Ny).reshape(self.Nx*self.Ny)
-        b0: np.ndarray = np.zeros(self.Ny)
-        Aeps: np.ndarray = np.zeros(self.Nx)
-        u0: np.ndarray = np.zeros(self.Ny)
-        x0: np.ndarray = np.concatenate((A0, b0, u0, Aeps), axis=0)
-
-        # reset loss monitoring
-        self.loss_train: List[float] = list()
-        self.loss_test: List[float] = list()
-
-        def loss(x: np.ndarray, X: np.ndarray, Y: np.ndarray) -> float:
-            """
-            Calculate the loss function value for a given parameter set `x`.
-
-            Args:
-              x: The parameters as a flat array.
-              X: The independent-variable dataset.
-              Y: The dependent-variable dataset.
-
-            Returns: The loss.
-            """
-            # diag( (in @ x - out) @ (in @ x - out)^T )
-            A = x[:self.Nx*self.Ny].reshape((self.Nx, self.Ny))
-            b = x[self.Nx*self.Ny:(self.Nx*self.Ny+self.Ny)].reshape((1, self.Ny))
-
-            b_eps = x[(self.Nx*self.Ny+self.Ny):(self.Nx*self.Ny+self.Ny+self.Ny)].reshape((1, self.Ny))
-            A_eps = x[(self.Nx*self.Ny+self.Ny+self.Ny):].reshape((self.Nx, 1))
-            log_unc = anp.matmul(X, A_eps) + b_eps
-
-            #log_unc = anp.log(anp.exp(log_unc) + anp.exp(log_eps))
-            iunc2 = anp.exp(-2*log_unc)
-
-            L = anp.mean( (0.5*((anp.matmul(X, A) + b - Y)**2)*iunc2 + log_unc).sum(axis=1), axis=0 )
-            weights2 = (anp.sum(anp.square(A.ravel()))
-                        #+ anp.sum(anp.square(b.ravel()))
-                        #+ anp.sum(anp.square(A_eps.ravel()))
-                        #+ anp.sum(anp.square(b_eps.ravel()))
-                        )
-            return L + self.l/2 * weights2
-
-        def loss_history(x: np.ndarray) -> float:
-            """
-            Calculate the loss function and keep a history of it in training and testing.
-
-            Args:
-              x: Parameters flattened out.
-
-            Returns: The loss value.
-            """
-            l_train = loss(x, X, y)
-            l_test = loss(x, X_test, y_test)
-
-            self.loss_train += [l_train]
-            self.loss_test += [l_test]
-            return l_train
-
-        def loss_train(x: np.ndarray) -> float:
-            """
-            Calculate the loss function for the training dataset.
-
-            Args:
-              x: Parameters flattened out.
-
-            Returns: The loss value.
-            """
-            l_train = loss(x, X, y)
-            return l_train
-
-        grad_loss = grad(loss_train)
-        sc_op = fmin_l_bfgs_b(loss_history,
-                              x0,
-                              grad_loss,
-                              disp=True,
-                              factr=1e7,
-                              maxiter=100,
-                              iprint=0)
-
-        # Inference
-        self.A_inf = sc_op[0][:self.Nx*self.Ny].reshape(self.Nx, self.Ny)
-        self.b_inf = sc_op[0][self.Nx*self.Ny:(self.Nx*self.Ny+self.Ny)].reshape(1, self.Ny)
-        self.u_inf = sc_op[0][(self.Nx*self.Ny+self.Ny):(self.Nx*self.Ny+self.Ny+self.Ny)].reshape(1, self.Ny) # removed np.exp
-        self.A_eps = sc_op[0][(self.Nx*self.Ny+self.Ny+self.Ny):].reshape(self.Nx, 1)
-
-    def predict(self, X: np.ndarray, return_std: bool=False) -> Union[Tuple[np.ndarray, np.ndarray], np.ndarray]:
-        """
-        Predict y from X.
-
-        Args:
-          X: Input dataset.
-
-        Returns: Predicted Y and, if return_std is True, also its uncertainty.
-        """
-
-        # result
-        y = (X @ self.A_inf + self.b_inf)
-        if not return_std:
-            return y
-        # flat uncertainty
-        y_unc = self.u_inf[0,:]
-        # input-dependent uncertainty
-        y_eps = np.exp(X @ self.A_eps + y_unc)
-        return y, y_eps
-
-
 def _fit_estimator(estimator, X: np.ndarray, y: np.ndarray):
     estimator = clone(estimator)
     estimator.fit(X, y)

pyproject.toml

@@ -27,8 +27,8 @@ dynamic = ["version", "readme"]
 dependencies = [
           "numpy>=1.21",
           "scipy>=1.6",
-          "scikit-learn==1.0.2",
-          "autograd",
+          "scikit-learn>=1.0.2",
+          #"autograd",
           "h5py"
           ]