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"""
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
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