""" Loss functions for linear models with raw_prediction = X @ coef """ import numpy as np from scipy import sparse from ..utils.extmath import squared_norm class LinearModelLoss: """General class for loss functions with raw_prediction = X @ coef + intercept. Note that raw_prediction is also known as linear predictor. The loss is the average of per sample losses and includes a term for L2 regularization:: loss = 1 / s_sum * sum_i s_i loss(y_i, X_i @ coef + intercept) + 1/2 * l2_reg_strength * ||coef||_2^2 with sample weights s_i=1 if sample_weight=None and s_sum=sum_i s_i. Gradient and hessian, for simplicity without intercept, are:: gradient = 1 / s_sum * X.T @ loss.gradient + l2_reg_strength * coef hessian = 1 / s_sum * X.T @ diag(loss.hessian) @ X + l2_reg_strength * identity Conventions: if fit_intercept: n_dof = n_features + 1 else: n_dof = n_features if base_loss.is_multiclass: coef.shape = (n_classes, n_dof) or ravelled (n_classes * n_dof,) else: coef.shape = (n_dof,) The intercept term is at the end of the coef array: if base_loss.is_multiclass: if coef.shape (n_classes, n_dof): intercept = coef[:, -1] if coef.shape (n_classes * n_dof,) intercept = coef[n_features::n_dof] = coef[(n_dof-1)::n_dof] intercept.shape = (n_classes,) else: intercept = coef[-1] Note: If coef has shape (n_classes * n_dof,), the 2d-array can be reconstructed as coef.reshape((n_classes, -1), order="F") The option order="F" makes coef[:, i] contiguous. This, in turn, makes the coefficients without intercept, coef[:, :-1], contiguous and speeds up matrix-vector computations. Note: If the average loss per sample is wanted instead of the sum of the loss per sample, one can simply use a rescaled sample_weight such that sum(sample_weight) = 1. Parameters ---------- base_loss : instance of class BaseLoss from sklearn._loss. fit_intercept : bool """ def __init__(self, base_loss, fit_intercept): self.base_loss = base_loss self.fit_intercept = fit_intercept def init_zero_coef(self, X, dtype=None): """Allocate coef of correct shape with zeros. Parameters: ----------- X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. dtype : data-type, default=None Overrides the data type of coef. With dtype=None, coef will have the same dtype as X. Returns ------- coef : ndarray of shape (n_dof,) or (n_classes, n_dof) Coefficients of a linear model. """ n_features = X.shape[1] n_classes = self.base_loss.n_classes if self.fit_intercept: n_dof = n_features + 1 else: n_dof = n_features if self.base_loss.is_multiclass: coef = np.zeros_like(X, shape=(n_classes, n_dof), dtype=dtype, order="F") else: coef = np.zeros_like(X, shape=n_dof, dtype=dtype) return coef def weight_intercept(self, coef): """Helper function to get coefficients and intercept. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). Returns ------- weights : ndarray of shape (n_features,) or (n_classes, n_features) Coefficients without intercept term. intercept : float or ndarray of shape (n_classes,) Intercept terms. """ if not self.base_loss.is_multiclass: if self.fit_intercept: intercept = coef[-1] weights = coef[:-1] else: intercept = 0.0 weights = coef else: # reshape to (n_classes, n_dof) if coef.ndim == 1: weights = coef.reshape((self.base_loss.n_classes, -1), order="F") else: weights = coef if self.fit_intercept: intercept = weights[:, -1] weights = weights[:, :-1] else: intercept = 0.0 return weights, intercept def weight_intercept_raw(self, coef, X): """Helper function to get coefficients, intercept and raw_prediction. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. Returns ------- weights : ndarray of shape (n_features,) or (n_classes, n_features) Coefficients without intercept term. intercept : float or ndarray of shape (n_classes,) Intercept terms. raw_prediction : ndarray of shape (n_samples,) or \ (n_samples, n_classes) """ weights, intercept = self.weight_intercept(coef) if not self.base_loss.is_multiclass: raw_prediction = X @ weights + intercept else: # weights has shape (n_classes, n_dof) raw_prediction = X @ weights.T + intercept # ndarray, likely C-contiguous return weights, intercept, raw_prediction def l2_penalty(self, weights, l2_reg_strength): """Compute L2 penalty term l2_reg_strength/2 *||w||_2^2.""" norm2_w = weights @ weights if weights.ndim == 1 else squared_norm(weights) return 0.5 * l2_reg_strength * norm2_w def loss( self, coef, X, y, sample_weight=None, l2_reg_strength=0.0, n_threads=1, raw_prediction=None, ): """Compute the loss as weighted average over point-wise losses. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. y : contiguous array of shape (n_samples,) Observed, true target values. sample_weight : None or contiguous array of shape (n_samples,), default=None Sample weights. l2_reg_strength : float, default=0.0 L2 regularization strength n_threads : int, default=1 Number of OpenMP threads to use. raw_prediction : C-contiguous array of shape (n_samples,) or array of \ shape (n_samples, n_classes) Raw prediction values (in link space). If provided, these are used. If None, then raw_prediction = X @ coef + intercept is calculated. Returns ------- loss : float Weighted average of losses per sample, plus penalty. """ if raw_prediction is None: weights, intercept, raw_prediction = self.weight_intercept_raw(coef, X) else: weights, intercept = self.weight_intercept(coef) loss = self.base_loss.loss( y_true=y, raw_prediction=raw_prediction, sample_weight=None, n_threads=n_threads, ) loss = np.average(loss, weights=sample_weight) return loss + self.l2_penalty(weights, l2_reg_strength) def loss_gradient( self, coef, X, y, sample_weight=None, l2_reg_strength=0.0, n_threads=1, raw_prediction=None, ): """Computes the sum of loss and gradient w.r.t. coef. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. y : contiguous array of shape (n_samples,) Observed, true target values. sample_weight : None or contiguous array of shape (n_samples,), default=None Sample weights. l2_reg_strength : float, default=0.0 L2 regularization strength n_threads : int, default=1 Number of OpenMP threads to use. raw_prediction : C-contiguous array of shape (n_samples,) or array of \ shape (n_samples, n_classes) Raw prediction values (in link space). If provided, these are used. If None, then raw_prediction = X @ coef + intercept is calculated. Returns ------- loss : float Weighted average of losses per sample, plus penalty. gradient : ndarray of shape coef.shape The gradient of the loss. """ (n_samples, n_features), n_classes = X.shape, self.base_loss.n_classes n_dof = n_features + int(self.fit_intercept) if raw_prediction is None: weights, intercept, raw_prediction = self.weight_intercept_raw(coef, X) else: weights, intercept = self.weight_intercept(coef) loss, grad_pointwise = self.base_loss.loss_gradient( y_true=y, raw_prediction=raw_prediction, sample_weight=sample_weight, n_threads=n_threads, ) sw_sum = n_samples if sample_weight is None else np.sum(sample_weight) loss = loss.sum() / sw_sum loss += self.l2_penalty(weights, l2_reg_strength) grad_pointwise /= sw_sum if not self.base_loss.is_multiclass: grad = np.empty_like(coef, dtype=weights.dtype) grad[:n_features] = X.T @ grad_pointwise + l2_reg_strength * weights if self.fit_intercept: grad[-1] = grad_pointwise.sum() else: grad = np.empty((n_classes, n_dof), dtype=weights.dtype, order="F") # grad_pointwise.shape = (n_samples, n_classes) grad[:, :n_features] = grad_pointwise.T @ X + l2_reg_strength * weights if self.fit_intercept: grad[:, -1] = grad_pointwise.sum(axis=0) if coef.ndim == 1: grad = grad.ravel(order="F") return loss, grad def gradient( self, coef, X, y, sample_weight=None, l2_reg_strength=0.0, n_threads=1, raw_prediction=None, ): """Computes the gradient w.r.t. coef. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. y : contiguous array of shape (n_samples,) Observed, true target values. sample_weight : None or contiguous array of shape (n_samples,), default=None Sample weights. l2_reg_strength : float, default=0.0 L2 regularization strength n_threads : int, default=1 Number of OpenMP threads to use. raw_prediction : C-contiguous array of shape (n_samples,) or array of \ shape (n_samples, n_classes) Raw prediction values (in link space). If provided, these are used. If None, then raw_prediction = X @ coef + intercept is calculated. Returns ------- gradient : ndarray of shape coef.shape The gradient of the loss. """ (n_samples, n_features), n_classes = X.shape, self.base_loss.n_classes n_dof = n_features + int(self.fit_intercept) if raw_prediction is None: weights, intercept, raw_prediction = self.weight_intercept_raw(coef, X) else: weights, intercept = self.weight_intercept(coef) grad_pointwise = self.base_loss.gradient( y_true=y, raw_prediction=raw_prediction, sample_weight=sample_weight, n_threads=n_threads, ) sw_sum = n_samples if sample_weight is None else np.sum(sample_weight) grad_pointwise /= sw_sum if not self.base_loss.is_multiclass: grad = np.empty_like(coef, dtype=weights.dtype) grad[:n_features] = X.T @ grad_pointwise + l2_reg_strength * weights if self.fit_intercept: grad[-1] = grad_pointwise.sum() return grad else: grad = np.empty((n_classes, n_dof), dtype=weights.dtype, order="F") # gradient.shape = (n_samples, n_classes) grad[:, :n_features] = grad_pointwise.T @ X + l2_reg_strength * weights if self.fit_intercept: grad[:, -1] = grad_pointwise.sum(axis=0) if coef.ndim == 1: return grad.ravel(order="F") else: return grad def gradient_hessian( self, coef, X, y, sample_weight=None, l2_reg_strength=0.0, n_threads=1, gradient_out=None, hessian_out=None, raw_prediction=None, ): """Computes gradient and hessian w.r.t. coef. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. y : contiguous array of shape (n_samples,) Observed, true target values. sample_weight : None or contiguous array of shape (n_samples,), default=None Sample weights. l2_reg_strength : float, default=0.0 L2 regularization strength n_threads : int, default=1 Number of OpenMP threads to use. gradient_out : None or ndarray of shape coef.shape A location into which the gradient is stored. If None, a new array might be created. hessian_out : None or ndarray A location into which the hessian is stored. If None, a new array might be created. raw_prediction : C-contiguous array of shape (n_samples,) or array of \ shape (n_samples, n_classes) Raw prediction values (in link space). If provided, these are used. If None, then raw_prediction = X @ coef + intercept is calculated. Returns ------- gradient : ndarray of shape coef.shape The gradient of the loss. hessian : ndarray Hessian matrix. hessian_warning : bool True if pointwise hessian has more than half of its elements non-positive. """ n_samples, n_features = X.shape n_dof = n_features + int(self.fit_intercept) if raw_prediction is None: weights, intercept, raw_prediction = self.weight_intercept_raw(coef, X) else: weights, intercept = self.weight_intercept(coef) grad_pointwise, hess_pointwise = self.base_loss.gradient_hessian( y_true=y, raw_prediction=raw_prediction, sample_weight=sample_weight, n_threads=n_threads, ) sw_sum = n_samples if sample_weight is None else np.sum(sample_weight) grad_pointwise /= sw_sum hess_pointwise /= sw_sum # For non-canonical link functions and far away from the optimum, the pointwise # hessian can be negative. We take care that 75% of the hessian entries are # positive. hessian_warning = np.mean(hess_pointwise <= 0) > 0.25 hess_pointwise = np.abs(hess_pointwise) if not self.base_loss.is_multiclass: # gradient if gradient_out is None: grad = np.empty_like(coef, dtype=weights.dtype) else: grad = gradient_out grad[:n_features] = X.T @ grad_pointwise + l2_reg_strength * weights if self.fit_intercept: grad[-1] = grad_pointwise.sum() # hessian if hessian_out is None: hess = np.empty(shape=(n_dof, n_dof), dtype=weights.dtype) else: hess = hessian_out if hessian_warning: # Exit early without computing the hessian. return grad, hess, hessian_warning # TODO: This "sandwich product", X' diag(W) X, is the main computational # bottleneck for solvers. A dedicated Cython routine might improve it # exploiting the symmetry (as opposed to, e.g., BLAS gemm). if sparse.issparse(X): hess[:n_features, :n_features] = ( X.T @ sparse.dia_matrix( (hess_pointwise, 0), shape=(n_samples, n_samples) ) @ X ).toarray() else: # np.einsum may use less memory but the following, using BLAS matrix # multiplication (gemm), is by far faster. WX = hess_pointwise[:, None] * X hess[:n_features, :n_features] = np.dot(X.T, WX) if l2_reg_strength > 0: # The L2 penalty enters the Hessian on the diagonal only. To add those # terms, we use a flattened view on the array. hess.reshape(-1)[ : (n_features * n_dof) : (n_dof + 1) ] += l2_reg_strength if self.fit_intercept: # With intercept included as added column to X, the hessian becomes # hess = (X, 1)' @ diag(h) @ (X, 1) # = (X' @ diag(h) @ X, X' @ h) # ( h @ X, sum(h)) # The left upper part has already been filled, it remains to compute # the last row and the last column. Xh = X.T @ hess_pointwise hess[:-1, -1] = Xh hess[-1, :-1] = Xh hess[-1, -1] = hess_pointwise.sum() else: # Here we may safely assume HalfMultinomialLoss aka categorical # cross-entropy. raise NotImplementedError return grad, hess, hessian_warning def gradient_hessian_product( self, coef, X, y, sample_weight=None, l2_reg_strength=0.0, n_threads=1 ): """Computes gradient and hessp (hessian product function) w.r.t. coef. Parameters ---------- coef : ndarray of shape (n_dof,), (n_classes, n_dof) or (n_classes * n_dof,) Coefficients of a linear model. If shape (n_classes * n_dof,), the classes of one feature are contiguous, i.e. one reconstructs the 2d-array via coef.reshape((n_classes, -1), order="F"). X : {array-like, sparse matrix} of shape (n_samples, n_features) Training data. y : contiguous array of shape (n_samples,) Observed, true target values. sample_weight : None or contiguous array of shape (n_samples,), default=None Sample weights. l2_reg_strength : float, default=0.0 L2 regularization strength n_threads : int, default=1 Number of OpenMP threads to use. Returns ------- gradient : ndarray of shape coef.shape The gradient of the loss. hessp : callable Function that takes in a vector input of shape of gradient and and returns matrix-vector product with hessian. """ (n_samples, n_features), n_classes = X.shape, self.base_loss.n_classes n_dof = n_features + int(self.fit_intercept) weights, intercept, raw_prediction = self.weight_intercept_raw(coef, X) sw_sum = n_samples if sample_weight is None else np.sum(sample_weight) if not self.base_loss.is_multiclass: grad_pointwise, hess_pointwise = self.base_loss.gradient_hessian( y_true=y, raw_prediction=raw_prediction, sample_weight=sample_weight, n_threads=n_threads, ) grad_pointwise /= sw_sum hess_pointwise /= sw_sum grad = np.empty_like(coef, dtype=weights.dtype) grad[:n_features] = X.T @ grad_pointwise + l2_reg_strength * weights if self.fit_intercept: grad[-1] = grad_pointwise.sum() # Precompute as much as possible: hX, hX_sum and hessian_sum hessian_sum = hess_pointwise.sum() if sparse.issparse(X): hX = ( sparse.dia_matrix((hess_pointwise, 0), shape=(n_samples, n_samples)) @ X ) else: hX = hess_pointwise[:, np.newaxis] * X if self.fit_intercept: # Calculate the double derivative with respect to intercept. # Note: In case hX is sparse, hX.sum is a matrix object. hX_sum = np.squeeze(np.asarray(hX.sum(axis=0))) # prevent squeezing to zero-dim array if n_features == 1 hX_sum = np.atleast_1d(hX_sum) # With intercept included and l2_reg_strength = 0, hessp returns # res = (X, 1)' @ diag(h) @ (X, 1) @ s # = (X, 1)' @ (hX @ s[:n_features], sum(h) * s[-1]) # res[:n_features] = X' @ hX @ s[:n_features] + sum(h) * s[-1] # res[-1] = 1' @ hX @ s[:n_features] + sum(h) * s[-1] def hessp(s): ret = np.empty_like(s) if sparse.issparse(X): ret[:n_features] = X.T @ (hX @ s[:n_features]) else: ret[:n_features] = np.linalg.multi_dot([X.T, hX, s[:n_features]]) ret[:n_features] += l2_reg_strength * s[:n_features] if self.fit_intercept: ret[:n_features] += s[-1] * hX_sum ret[-1] = hX_sum @ s[:n_features] + hessian_sum * s[-1] return ret else: # Here we may safely assume HalfMultinomialLoss aka categorical # cross-entropy. # HalfMultinomialLoss computes only the diagonal part of the hessian, i.e. # diagonal in the classes. Here, we want the matrix-vector product of the # full hessian. Therefore, we call gradient_proba. grad_pointwise, proba = self.base_loss.gradient_proba( y_true=y, raw_prediction=raw_prediction, sample_weight=sample_weight, n_threads=n_threads, ) grad_pointwise /= sw_sum grad = np.empty((n_classes, n_dof), dtype=weights.dtype, order="F") grad[:, :n_features] = grad_pointwise.T @ X + l2_reg_strength * weights if self.fit_intercept: grad[:, -1] = grad_pointwise.sum(axis=0) # Full hessian-vector product, i.e. not only the diagonal part of the # hessian. Derivation with some index battle for input vector s: # - sample index i # - feature indices j, m # - class indices k, l # - 1_{k=l} is one if k=l else 0 # - p_i_k is the (predicted) probability that sample i belongs to class k # for all i: sum_k p_i_k = 1 # - s_l_m is input vector for class l and feature m # - X' = X transposed # # Note: Hessian with dropping most indices is just: # X' @ p_k (1(k=l) - p_l) @ X # # result_{k j} = sum_{i, l, m} Hessian_{i, k j, m l} * s_l_m # = sum_{i, l, m} (X')_{ji} * p_i_k * (1_{k=l} - p_i_l) # * X_{im} s_l_m # = sum_{i, m} (X')_{ji} * p_i_k # * (X_{im} * s_k_m - sum_l p_i_l * X_{im} * s_l_m) # # See also https://github.com/scikit-learn/scikit-learn/pull/3646#discussion_r17461411 # noqa def hessp(s): s = s.reshape((n_classes, -1), order="F") # shape = (n_classes, n_dof) if self.fit_intercept: s_intercept = s[:, -1] s = s[:, :-1] # shape = (n_classes, n_features) else: s_intercept = 0 tmp = X @ s.T + s_intercept # X_{im} * s_k_m tmp += (-proba * tmp).sum(axis=1)[:, np.newaxis] # - sum_l .. tmp *= proba # * p_i_k if sample_weight is not None: tmp *= sample_weight[:, np.newaxis] # hess_prod = empty_like(grad), but we ravel grad below and this # function is run after that. hess_prod = np.empty((n_classes, n_dof), dtype=weights.dtype, order="F") hess_prod[:, :n_features] = (tmp.T @ X) / sw_sum + l2_reg_strength * s if self.fit_intercept: hess_prod[:, -1] = tmp.sum(axis=0) / sw_sum if coef.ndim == 1: return hess_prod.ravel(order="F") else: return hess_prod if coef.ndim == 1: return grad.ravel(order="F"), hessp return grad, hessp