# Copyright 2016 James Hensman, Valentine Svensson, alexggmatthews # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. from __future__ import print_function, absolute_import from functools import reduce import tensorflow as tf import numpy as np from .param import Param, Parameterized, AutoFlow from . import transforms from ._settings import settings float_type = settings.dtypes.float_type np_float_type = np.float32 if float_type is tf.float32 else np.float64 class Kern(Parameterized): """ The basic kernel class. Handles input_dim and active dims, and provides a generic '_slice' function to implement them. """ def __init__(self, input_dim, active_dims=None): """ input dim is an integer active dims is either an iterable of integers or None. Input dim is the number of input dimensions to the kernel. If the kernel is computed on a matrix X which has more columns than input_dim, then by default, only the first input_dim columns are used. If different columns are required, then they may be specified by active_dims. If active dims is None, it effectively defaults to range(input_dim), but we store it as a slice for efficiency. """ Parameterized.__init__(self) self.scoped_keys.extend(['K', 'Kdiag']) self.input_dim = input_dim if active_dims is None: self.active_dims = slice(input_dim) else: self.active_dims = np.array(active_dims, dtype=np.int32) assert len(active_dims) == input_dim def _slice(self, X, X2): if isinstance(self.active_dims, slice): X = X[:, self.active_dims] if X2 is not None: X2 = X2[:, self.active_dims] return X, X2 else: X = tf.transpose(tf.gather(tf.transpose(X), self.active_dims)) if X2 is not None: X2 = tf.transpose(tf.gather(tf.transpose(X2), self.active_dims)) return X, X2 def __add__(self, other): return Add([self, other]) def __mul__(self, other): return Prod([self, other]) @AutoFlow((float_type, [None, None]), (float_type, [None, None])) def compute_K(self, X, Z): return self.K(X, Z) @AutoFlow((float_type, [None, None])) def compute_K_symm(self, X): return self.K(X) @AutoFlow((float_type, [None, None])) def compute_Kdiag(self, X): return self.Kdiag(X) class Static(Kern): """ Kernels who don't depend on the value of the inputs are 'Static'. The only parameter is a variance. """ def __init__(self, input_dim, variance=1.0, active_dims=None): Kern.__init__(self, input_dim, active_dims) self.variance = Param(variance, transforms.positive) def Kdiag(self, X): return tf.fill(tf.pack([tf.shape(X)[0]]), tf.squeeze(self.variance)) class White(Static): """ The White kernel """ def K(self, X, X2=None): if X2 is None: d = tf.fill(tf.pack([tf.shape(X)[0]]), tf.squeeze(self.variance)) return tf.diag(d) else: shape = tf.pack([tf.shape(X)[0], tf.shape(X2)[0]]) return tf.zeros(shape, float_type) class Constant(Static): """ The Constant (aka Bias) kernel """ def K(self, X, X2=None): if X2 is None: shape = tf.pack([tf.shape(X)[0], tf.shape(X)[0]]) else: shape = tf.pack([tf.shape(X)[0], tf.shape(X2)[0]]) return tf.fill(shape, tf.squeeze(self.variance)) class Bias(Constant): """ Another name for the Constant kernel, included for convenience. """ pass class Stationary(Kern): """ Base class for kernels that are stationary, that is, they only depend on r = || x - x' || This class handles 'ARD' behaviour, which stands for 'Automatic Relevance Determination'. This means that the kernel has one lengthscale per dimension, otherwise the kernel is isotropic (has a single lengthscale). """ def __init__(self, input_dim, variance=1.0, lengthscales=None, active_dims=None, ARD=False): """ - input_dim is the dimension of the input to the kernel - variance is the (initial) value for the variance parameter - lengthscales is the initial value for the lengthscales parameter defaults to 1.0 (ARD=False) or np.ones(input_dim) (ARD=True). - active_dims is a list of length input_dim which controls which columns of X are used. - ARD specifies whether the kernel has one lengthscale per dimension (ARD=True) or a single lengthscale (ARD=False). """ Kern.__init__(self, input_dim, active_dims) self.scoped_keys.extend(['square_dist', 'euclid_dist']) self.variance = Param(variance, transforms.positive) if ARD: if lengthscales is None: lengthscales = np.ones(input_dim, np_float_type) else: # accepts float or array: lengthscales = lengthscales * np.ones(input_dim, np_float_type) self.lengthscales = Param(lengthscales, transforms.positive) self.ARD = True else: if lengthscales is None: lengthscales = 1.0 self.lengthscales = Param(lengthscales, transforms.positive) self.ARD = False def square_dist(self, X, X2): X = X / self.lengthscales Xs = tf.reduce_sum(tf.square(X), 1) if X2 is None: return -2 * tf.matmul(X, tf.transpose(X)) + \ tf.reshape(Xs, (-1, 1)) + tf.reshape(Xs, (1, -1)) else: X2 = X2 / self.lengthscales X2s = tf.reduce_sum(tf.square(X2), 1) return -2 * tf.matmul(X, tf.transpose(X2)) + \ tf.reshape(Xs, (-1, 1)) + tf.reshape(X2s, (1, -1)) def euclid_dist(self, X, X2): r2 = self.square_dist(X, X2) return tf.sqrt(r2 + 1e-12) def Kdiag(self, X): return tf.fill(tf.pack([tf.shape(X)[0]]), tf.squeeze(self.variance)) class RBF(Stationary): """ The radial basis function (RBF) or squared exponential kernel """ def K(self, X, X2=None): X, X2 = self._slice(X, X2) return self.variance * tf.exp(-self.square_dist(X, X2) / 2) class Linear(Kern): """ The linear kernel """ def __init__(self, input_dim, variance=1.0, active_dims=None, ARD=False): """ - input_dim is the dimension of the input to the kernel - variance is the (initial) value for the variance parameter(s) if ARD=True, there is one variance per input - active_dims is a list of length input_dim which controls which columns of X are used. """ Kern.__init__(self, input_dim, active_dims) self.ARD = ARD if ARD: # accept float or array: variance = np.ones(self.input_dim) * variance self.variance = Param(variance, transforms.positive) else: self.variance = Param(variance, transforms.positive) self.parameters = [self.variance] def K(self, X, X2=None): X, X2 = self._slice(X, X2) if X2 is None: return tf.matmul(X * self.variance, tf.transpose(X)) else: return tf.matmul(X * self.variance, tf.transpose(X2)) def Kdiag(self, X): X, _ = self._slice(X, None) return tf.reduce_sum(tf.square(X) * self.variance, 1) class Polynomial(Linear): """ The Polynomial kernel. Samples are polynomials of degree `d`. """ def __init__(self, input_dim, degree=3.0, variance=1.0, offset=1.0, active_dims=None, ARD=False): """ :param input_dim: the dimension of the input to the kernel :param variance: the (initial) value for the variance parameter(s) if ARD=True, there is one variance per input :param degree: the degree of the polynomial :param active_dims: a list of length input_dim which controls which columns of X are used. :param ARD: use variance as described """ Linear.__init__(self, input_dim, variance, active_dims, ARD) self.degree = degree self.offset = Param(offset, transform=transforms.positive) def K(self, X, X2=None): return (Linear.K(self, X, X2) + self.offset) ** self.degree def Kdiag(self, X): return (Linear.Kdiag(self, X) + self.offset) ** self.degree class Exponential(Stationary): """ The Exponential kernel """ def K(self, X, X2=None): X, X2 = self._slice(X, X2) r = self.euclid_dist(X, X2) return self.variance * tf.exp(-0.5 * r) class Matern12(Stationary): """ The Matern 1/2 kernel """ def K(self, X, X2=None): X, X2 = self._slice(X, X2) r = self.euclid_dist(X, X2) return self.variance * tf.exp(-r) class Matern32(Stationary): """ The Matern 3/2 kernel """ def K(self, X, X2=None): X, X2 = self._slice(X, X2) r = self.euclid_dist(X, X2) return self.variance * (1. + np.sqrt(3.) * r) * \ tf.exp(-np.sqrt(3.) * r) class Matern52(Stationary): """ The Matern 5/2 kernel """ def K(self, X, X2=None): X, X2 = self._slice(X, X2) r = self.euclid_dist(X, X2) return self.variance * (1.0 + np.sqrt(5.) * r + 5. / 3. * tf.square(r)) \ * tf.exp(-np.sqrt(5.) * r) class Cosine(Stationary): """ The Cosine kernel """ def K(self, X, X2=None): X, X2 = self._slice(X, X2) r = self.euclid_dist(X, X2) return self.variance * tf.cos(r) class PeriodicKernel(Kern): """ The periodic kernel. Defined in Equation (47) of D.J.C.MacKay. Introduction to Gaussian processes. In C.M.Bishop, editor, Neural Networks and Machine Learning, pages 133--165. Springer, 1998. Derived using the mapping u=(cos(x), sin(x)) on the inputs. """ def __init__(self, input_dim, period=1.0, variance=1.0, lengthscales=1.0, active_dims=None): # No ARD support for lengthscale or period yet Kern.__init__(self, input_dim, active_dims) self.variance = Param(variance, transforms.positive) self.lengthscales = Param(lengthscales, transforms.positive) self.ARD = False self.period = Param(period, transforms.positive) def Kdiag(self, X): return tf.fill(tf.pack([tf.shape(X)[0]]), tf.squeeze(self.variance)) def K(self, X, X2=None): X, X2 = self._slice(X, X2) if X2 is None: X2 = X # Introduce dummy dimension so we can use broadcasting f = tf.expand_dims(X, 1) # now N x 1 x D f2 = tf.expand_dims(X2, 0) # now 1 x M x D r = np.pi * (f - f2) / self.period r = tf.reduce_sum(tf.square(tf.sin(r) / self.lengthscales), 2) return self.variance * tf.exp(-0.5 * r) class Coregion(Kern): def __init__(self, input_dim, output_dim, rank, active_dims=None): """ A Coregionalization kernel. The inputs to this kernel are _integers_ (we cast them from floats as needed) which usually specify the *outputs* of a Coregionalization model. The parameters of this kernel, W, kappa, specify a positive-definite matrix B. B = W W^T + diag(kappa) . The kernel function is then an indexing of this matrix, so K(x, y) = B[x, y] . We refer to the size of B as "num_outputs x num_outputs", since this is the number of outputs in a coreginoalization model. We refer to the number of columns on W as 'rank': it is the number of degrees of correlation between the outputs. NB. There is a symmetry between the elements of W, which creates a local minimum at W=0. To avoid this, it's recommended to initialize the optimization (or MCMC chain) using a random W. """ assert input_dim == 1, "Coregion kernel in 1D only" Kern.__init__(self, input_dim, active_dims) self.output_dim = output_dim self.rank = rank self.W = Param(np.zeros((self.output_dim, self.rank))) self.kappa = Param(np.ones(self.output_dim), transforms.positive) def K(self, X, X2=None): X, X2 = self._slice(X, X2) X = tf.cast(X[:, 0], tf.int32) if X2 is None: X2 = X else: X2 = tf.cast(X2[:, 0], tf.int32) B = tf.matmul(self.W, tf.transpose(self.W)) + tf.diag(self.kappa) return tf.gather(tf.transpose(tf.gather(B, X2)), X) def Kdiag(self, X): X, _ = self._slice(X, None) X = tf.cast(X[:, 0], tf.int32) Bdiag = tf.reduce_sum(tf.square(self.W), 1) + self.kappa return tf.gather(Bdiag, X) def make_kernel_names(kern_list): """ Take a list of kernels and return a list of strings, giving each kernel a unique name. Each name is made from the lower-case version of the kernel's class name. Duplicate kernels are given training numbers. """ names = [] counting_dict = {} for k in kern_list: raw_name = k.__class__.__name__.lower() # check for duplicates: start numbering if needed if raw_name in counting_dict: if counting_dict[raw_name] == 1: names[names.index(raw_name)] = raw_name + '_1' counting_dict[raw_name] += 1 name = raw_name + '_' + str(counting_dict[raw_name]) else: counting_dict[raw_name] = 1 name = raw_name names.append(name) return names class Combination(Kern): """ Combine a list of kernels, e.g. by adding or multiplying (see inheriting classes). The names of the kernels to be combined are generated from their class names. """ def __init__(self, kern_list): for k in kern_list: assert isinstance(k, Kern), "can only add Kern instances" input_dim = np.max([k.input_dim if type(k.active_dims) is slice else np.max(k.active_dims) + 1 for k in kern_list]) Kern.__init__(self, input_dim=input_dim) # add kernels to a list, flattening out instances of this class therein self.kern_list = [] for k in kern_list: if isinstance(k, self.__class__): self.kern_list.extend(k.kern_list) else: self.kern_list.append(k) # generate a set of suitable names and add the kernels as attributes names = make_kernel_names(self.kern_list) [setattr(self, name, k) for name, k in zip(names, self.kern_list)] class Add(Combination): def K(self, X, X2=None): return reduce(tf.add, [k.K(X, X2) for k in self.kern_list]) def Kdiag(self, X): return reduce(tf.add, [k.Kdiag(X) for k in self.kern_list]) class Prod(Combination): def K(self, X, X2=None): return reduce(tf.mul, [k.K(X, X2) for k in self.kern_list]) def Kdiag(self, X): return reduce(tf.mul, [k.Kdiag(X) for k in self.kern_list])