first commit in new structure

This commit is contained in:
James Hensman 2013-12-04 11:20:25 +00:00
parent b502efb1c5
commit daaad3c30c
16 changed files with 424 additions and 1750 deletions

392
GPy/inference/ep.py Normal file
View file

@ -0,0 +1,392 @@
import numpy as np
from scipy import stats
from ..util.linalg import pdinv,mdot,jitchol,chol_inv,DSYR,tdot,dtrtrs
from likelihood import likelihood
class EP(likelihood):
def __init__(self,data,noise_model):
"""
Expectation Propagation
:param data: data to model
:type data: numpy array
:param noise_model: noise distribution
:type noise_model: A GPy noise model
"""
self.noise_model = noise_model
self.data = data
self.num_data, self.output_dim = self.data.shape
self.is_heteroscedastic = True
self.num_params = 0
#Initial values - Likelihood approximation parameters:
#p(y|f) = t(f|tau_tilde,v_tilde)
self.tau_tilde = np.zeros(self.num_data)
self.v_tilde = np.zeros(self.num_data)
#initial values for the GP variables
self.Y = np.zeros((self.num_data,1))
self.covariance_matrix = np.eye(self.num_data)
self.precision = np.ones(self.num_data)[:,None]
self.Z = 0
self.YYT = None
self.V = self.precision * self.Y
self.VVT_factor = self.V
self.trYYT = 0.
super(EP, self).__init__()
def restart(self):
self.tau_tilde = np.zeros(self.num_data)
self.v_tilde = np.zeros(self.num_data)
self.Y = np.zeros((self.num_data,1))
self.covariance_matrix = np.eye(self.num_data)
self.precision = np.ones(self.num_data)[:,None]
self.Z = 0
self.YYT = None
self.V = self.precision * self.Y
self.VVT_factor = self.V
self.trYYT = 0.
def predictive_values(self,mu,var,full_cov,**noise_args):
if full_cov:
raise NotImplementedError, "Cannot make correlated predictions with an EP likelihood"
return self.noise_model.predictive_values(mu,var,**noise_args)
def log_predictive_density(self, y_test, mu_star, var_star):
"""
Calculation of the log predictive density
.. math:
p(y_{*}|D) = p(y_{*}|f_{*})p(f_{*}|\mu_{*}\\sigma^{2}_{*})
:param y_test: test observations (y_{*})
:type y_test: (Nx1) array
:param mu_star: predictive mean of gaussian p(f_{*}|mu_{*}, var_{*})
:type mu_star: (Nx1) array
:param var_star: predictive variance of gaussian p(f_{*}|mu_{*}, var_{*})
:type var_star: (Nx1) array
"""
return self.noise_model.log_predictive_density(y_test, mu_star, var_star)
def _get_params(self):
#return np.zeros(0)
return self.noise_model._get_params()
def _get_param_names(self):
#return []
return self.noise_model._get_param_names()
def _set_params(self,p):
#pass # TODO: the EP likelihood might want to take some parameters...
self.noise_model._set_params(p)
def _gradients(self,partial):
#return np.zeros(0) # TODO: the EP likelihood might want to take some parameters...
return self.noise_model._gradients(partial)
def _compute_GP_variables(self):
#Variables to be called from GP
mu_tilde = self.v_tilde/self.tau_tilde #When calling EP, this variable is used instead of Y in the GP model
sigma_sum = 1./self.tau_ + 1./self.tau_tilde
mu_diff_2 = (self.v_/self.tau_ - mu_tilde)**2
self.Z = np.sum(np.log(self.Z_hat)) + 0.5*np.sum(np.log(sigma_sum)) + 0.5*np.sum(mu_diff_2/sigma_sum) #Normalization constant, aka Z_ep
self.Z += 0.5*self.num_data*np.log(2*np.pi)
self.Y = mu_tilde[:,None]
self.YYT = np.dot(self.Y,self.Y.T)
self.covariance_matrix = np.diag(1./self.tau_tilde)
self.precision = self.tau_tilde[:,None]
self.V = self.precision * self.Y
self.VVT_factor = self.V
self.trYYT = np.trace(self.YYT)
def fit_full(self, K, epsilon=1e-3,power_ep=[1.,1.]):
"""
The expectation-propagation algorithm.
For nomenclature see Rasmussen & Williams 2006.
:param epsilon: Convergence criterion, maximum squared difference allowed between mean updates to stop iterations (float)
:type epsilon: float
:param power_ep: Power EP parameters
:type power_ep: list of floats
"""
self.epsilon = epsilon
self.eta, self.delta = power_ep
#Initial values - Posterior distribution parameters: q(f|X,Y) = N(f|mu,Sigma)
mu = np.zeros(self.num_data)
Sigma = K.copy()
"""
Initial values - Cavity distribution parameters:
q_(f|mu_,sigma2_) = Product{q_i(f|mu_i,sigma2_i)}
sigma_ = 1./tau_
mu_ = v_/tau_
"""
self.tau_ = np.empty(self.num_data,dtype=float)
self.v_ = np.empty(self.num_data,dtype=float)
#Initial values - Marginal moments
z = np.empty(self.num_data,dtype=float)
self.Z_hat = np.empty(self.num_data,dtype=float)
phi = np.empty(self.num_data,dtype=float)
mu_hat = np.empty(self.num_data,dtype=float)
sigma2_hat = np.empty(self.num_data,dtype=float)
#Approximation
epsilon_np1 = self.epsilon + 1.
epsilon_np2 = self.epsilon + 1.
self.iterations = 0
self.np1 = [self.tau_tilde.copy()]
self.np2 = [self.v_tilde.copy()]
while epsilon_np1 > self.epsilon or epsilon_np2 > self.epsilon:
update_order = np.random.permutation(self.num_data)
for i in update_order:
#Cavity distribution parameters
self.tau_[i] = 1./Sigma[i,i] - self.eta*self.tau_tilde[i]
self.v_[i] = mu[i]/Sigma[i,i] - self.eta*self.v_tilde[i]
#Marginal moments
self.Z_hat[i], mu_hat[i], sigma2_hat[i] = self.noise_model.moments_match(self.data[i],self.tau_[i],self.v_[i])
#Site parameters update
Delta_tau = self.delta/self.eta*(1./sigma2_hat[i] - 1./Sigma[i,i])
Delta_v = self.delta/self.eta*(mu_hat[i]/sigma2_hat[i] - mu[i]/Sigma[i,i])
self.tau_tilde[i] += Delta_tau
self.v_tilde[i] += Delta_v
#Posterior distribution parameters update
DSYR(Sigma,Sigma[:,i].copy(), -float(Delta_tau/(1.+ Delta_tau*Sigma[i,i])))
mu = np.dot(Sigma,self.v_tilde)
self.iterations += 1
#Sigma recomptutation with Cholesky decompositon
Sroot_tilde_K = np.sqrt(self.tau_tilde)[:,None]*K
B = np.eye(self.num_data) + np.sqrt(self.tau_tilde)[None,:]*Sroot_tilde_K
L = jitchol(B)
V,info = dtrtrs(L,Sroot_tilde_K,lower=1)
Sigma = K - np.dot(V.T,V)
mu = np.dot(Sigma,self.v_tilde)
epsilon_np1 = sum((self.tau_tilde-self.np1[-1])**2)/self.num_data
epsilon_np2 = sum((self.v_tilde-self.np2[-1])**2)/self.num_data
self.np1.append(self.tau_tilde.copy())
self.np2.append(self.v_tilde.copy())
return self._compute_GP_variables()
def fit_DTC(self, Kmm, Kmn, epsilon=1e-3,power_ep=[1.,1.]):
"""
The expectation-propagation algorithm with sparse pseudo-input.
For nomenclature see ... 2013.
:param epsilon: Convergence criterion, maximum squared difference allowed between mean updates to stop iterations (float)
:type epsilon: float
:param power_ep: Power EP parameters
:type power_ep: list of floats
"""
self.epsilon = epsilon
self.eta, self.delta = power_ep
num_inducing = Kmm.shape[0]
#TODO: this doesn't work with uncertain inputs!
"""
Prior approximation parameters:
q(f|X) = int_{df}{N(f|KfuKuu_invu,diag(Kff-Qff)*N(u|0,Kuu)} = N(f|0,Sigma0)
Sigma0 = Qnn = Knm*Kmmi*Kmn
"""
KmnKnm = np.dot(Kmn,Kmn.T)
Lm = jitchol(Kmm)
Lmi = chol_inv(Lm)
Kmmi = np.dot(Lmi.T,Lmi)
KmmiKmn = np.dot(Kmmi,Kmn)
Qnn_diag = np.sum(Kmn*KmmiKmn,-2)
LLT0 = Kmm.copy()
#Kmmi, Lm, Lmi, Kmm_logdet = pdinv(Kmm)
#KmnKnm = np.dot(Kmn, Kmn.T)
#KmmiKmn = np.dot(Kmmi,Kmn)
#Qnn_diag = np.sum(Kmn*KmmiKmn,-2)
#LLT0 = Kmm.copy()
"""
Posterior approximation: q(f|y) = N(f| mu, Sigma)
Sigma = Diag + P*R.T*R*P.T + K
mu = w + P*Gamma
"""
mu = np.zeros(self.num_data)
LLT = Kmm.copy()
Sigma_diag = Qnn_diag.copy()
"""
Initial values - Cavity distribution parameters:
q_(g|mu_,sigma2_) = Product{q_i(g|mu_i,sigma2_i)}
sigma_ = 1./tau_
mu_ = v_/tau_
"""
self.tau_ = np.empty(self.num_data,dtype=float)
self.v_ = np.empty(self.num_data,dtype=float)
#Initial values - Marginal moments
z = np.empty(self.num_data,dtype=float)
self.Z_hat = np.empty(self.num_data,dtype=float)
phi = np.empty(self.num_data,dtype=float)
mu_hat = np.empty(self.num_data,dtype=float)
sigma2_hat = np.empty(self.num_data,dtype=float)
#Approximation
epsilon_np1 = 1
epsilon_np2 = 1
self.iterations = 0
np1 = [self.tau_tilde.copy()]
np2 = [self.v_tilde.copy()]
while epsilon_np1 > self.epsilon or epsilon_np2 > self.epsilon:
update_order = np.random.permutation(self.num_data)
for i in update_order:
#Cavity distribution parameters
self.tau_[i] = 1./Sigma_diag[i] - self.eta*self.tau_tilde[i]
self.v_[i] = mu[i]/Sigma_diag[i] - self.eta*self.v_tilde[i]
#Marginal moments
self.Z_hat[i], mu_hat[i], sigma2_hat[i] = self.noise_model.moments_match(self.data[i],self.tau_[i],self.v_[i])
#Site parameters update
Delta_tau = self.delta/self.eta*(1./sigma2_hat[i] - 1./Sigma_diag[i])
Delta_v = self.delta/self.eta*(mu_hat[i]/sigma2_hat[i] - mu[i]/Sigma_diag[i])
self.tau_tilde[i] += Delta_tau
self.v_tilde[i] += Delta_v
#Posterior distribution parameters update
DSYR(LLT,Kmn[:,i].copy(),Delta_tau) #LLT = LLT + np.outer(Kmn[:,i],Kmn[:,i])*Delta_tau
L = jitchol(LLT)
#cholUpdate(L,Kmn[:,i]*np.sqrt(Delta_tau))
V,info = dtrtrs(L,Kmn,lower=1)
Sigma_diag = np.sum(V*V,-2)
si = np.sum(V.T*V[:,i],-1)
mu += (Delta_v-Delta_tau*mu[i])*si
self.iterations += 1
#Sigma recomputation with Cholesky decompositon
LLT = LLT0 + np.dot(Kmn*self.tau_tilde[None,:],Kmn.T)
L = jitchol(LLT)
V,info = dtrtrs(L,Kmn,lower=1)
V2,info = dtrtrs(L.T,V,lower=0)
Sigma_diag = np.sum(V*V,-2)
Knmv_tilde = np.dot(Kmn,self.v_tilde)
mu = np.dot(V2.T,Knmv_tilde)
epsilon_np1 = sum((self.tau_tilde-np1[-1])**2)/self.num_data
epsilon_np2 = sum((self.v_tilde-np2[-1])**2)/self.num_data
np1.append(self.tau_tilde.copy())
np2.append(self.v_tilde.copy())
self._compute_GP_variables()
def fit_FITC(self, Kmm, Kmn, Knn_diag, epsilon=1e-3,power_ep=[1.,1.]):
"""
The expectation-propagation algorithm with sparse pseudo-input.
For nomenclature see Naish-Guzman and Holden, 2008.
:param epsilon: Convergence criterion, maximum squared difference allowed between mean updates to stop iterations (float)
:type epsilon: float
:param power_ep: Power EP parameters
:type power_ep: list of floats
"""
self.epsilon = epsilon
self.eta, self.delta = power_ep
num_inducing = Kmm.shape[0]
"""
Prior approximation parameters:
q(f|X) = int_{df}{N(f|KfuKuu_invu,diag(Kff-Qff)*N(u|0,Kuu)} = N(f|0,Sigma0)
Sigma0 = diag(Knn-Qnn) + Qnn, Qnn = Knm*Kmmi*Kmn
"""
Lm = jitchol(Kmm)
Lmi = chol_inv(Lm)
Kmmi = np.dot(Lmi.T,Lmi)
P0 = Kmn.T
KmnKnm = np.dot(P0.T, P0)
KmmiKmn = np.dot(Kmmi,P0.T)
Qnn_diag = np.sum(P0.T*KmmiKmn,-2)
Diag0 = Knn_diag - Qnn_diag
R0 = jitchol(Kmmi).T
"""
Posterior approximation: q(f|y) = N(f| mu, Sigma)
Sigma = Diag + P*R.T*R*P.T + K
mu = w + P*Gamma
"""
self.w = np.zeros(self.num_data)
self.Gamma = np.zeros(num_inducing)
mu = np.zeros(self.num_data)
P = P0.copy()
R = R0.copy()
Diag = Diag0.copy()
Sigma_diag = Knn_diag
RPT0 = np.dot(R0,P0.T)
"""
Initial values - Cavity distribution parameters:
q_(g|mu_,sigma2_) = Product{q_i(g|mu_i,sigma2_i)}
sigma_ = 1./tau_
mu_ = v_/tau_
"""
self.tau_ = np.empty(self.num_data,dtype=float)
self.v_ = np.empty(self.num_data,dtype=float)
#Initial values - Marginal moments
z = np.empty(self.num_data,dtype=float)
self.Z_hat = np.empty(self.num_data,dtype=float)
phi = np.empty(self.num_data,dtype=float)
mu_hat = np.empty(self.num_data,dtype=float)
sigma2_hat = np.empty(self.num_data,dtype=float)
#Approximation
epsilon_np1 = 1
epsilon_np2 = 1
self.iterations = 0
self.np1 = [self.tau_tilde.copy()]
self.np2 = [self.v_tilde.copy()]
while epsilon_np1 > self.epsilon or epsilon_np2 > self.epsilon:
update_order = np.random.permutation(self.num_data)
for i in update_order:
#Cavity distribution parameters
self.tau_[i] = 1./Sigma_diag[i] - self.eta*self.tau_tilde[i]
self.v_[i] = mu[i]/Sigma_diag[i] - self.eta*self.v_tilde[i]
#Marginal moments
self.Z_hat[i], mu_hat[i], sigma2_hat[i] = self.noise_model.moments_match(self.data[i],self.tau_[i],self.v_[i])
#Site parameters update
Delta_tau = self.delta/self.eta*(1./sigma2_hat[i] - 1./Sigma_diag[i])
Delta_v = self.delta/self.eta*(mu_hat[i]/sigma2_hat[i] - mu[i]/Sigma_diag[i])
self.tau_tilde[i] += Delta_tau
self.v_tilde[i] += Delta_v
#Posterior distribution parameters update
dtd1 = Delta_tau*Diag[i] + 1.
dii = Diag[i]
Diag[i] = dii - (Delta_tau * dii**2.)/dtd1
pi_ = P[i,:].reshape(1,num_inducing)
P[i,:] = pi_ - (Delta_tau*dii)/dtd1 * pi_
Rp_i = np.dot(R,pi_.T)
RTR = np.dot(R.T,np.dot(np.eye(num_inducing) - Delta_tau/(1.+Delta_tau*Sigma_diag[i]) * np.dot(Rp_i,Rp_i.T),R))
R = jitchol(RTR).T
self.w[i] += (Delta_v - Delta_tau*self.w[i])*dii/dtd1
self.Gamma += (Delta_v - Delta_tau*mu[i])*np.dot(RTR,P[i,:].T)
RPT = np.dot(R,P.T)
Sigma_diag = Diag + np.sum(RPT.T*RPT.T,-1)
mu = self.w + np.dot(P,self.Gamma)
self.iterations += 1
#Sigma recomptutation with Cholesky decompositon
Iplus_Dprod_i = 1./(1.+ Diag0 * self.tau_tilde)
Diag = Diag0 * Iplus_Dprod_i
P = Iplus_Dprod_i[:,None] * P0
safe_diag = np.where(Diag0 < self.tau_tilde, self.tau_tilde/(1.+Diag0*self.tau_tilde), (1. - Iplus_Dprod_i)/Diag0)
L = jitchol(np.eye(num_inducing) + np.dot(RPT0,safe_diag[:,None]*RPT0.T))
R,info = dtrtrs(L,R0,lower=1)
RPT = np.dot(R,P.T)
Sigma_diag = Diag + np.sum(RPT.T*RPT.T,-1)
self.w = Diag * self.v_tilde
self.Gamma = np.dot(R.T, np.dot(RPT,self.v_tilde))
mu = self.w + np.dot(P,self.Gamma)
epsilon_np1 = sum((self.tau_tilde-self.np1[-1])**2)/self.num_data
epsilon_np2 = sum((self.v_tilde-self.np2[-1])**2)/self.num_data
self.np1.append(self.tau_tilde.copy())
self.np2.append(self.v_tilde.copy())
return self._compute_GP_variables()

403
GPy/inference/laplace.py Normal file
View file

@ -0,0 +1,403 @@
# Copyright (c) 2013, GPy authors (see AUTHORS.txt).
# Licensed under the BSD 3-clause license (see LICENSE.txt)
#
#Parts of this file were influenced by the Matlab GPML framework written by
#Carl Edward Rasmussen & Hannes Nickisch, however all bugs are our own.
#
#The GPML code is released under the FreeBSD License.
#Copyright (c) 2005-2013 Carl Edward Rasmussen & Hannes Nickisch. All rights reserved.
#
#The code and associated documentation is available from
#http://gaussianprocess.org/gpml/code.
import numpy as np
import scipy as sp
from likelihood import likelihood
from ..util.linalg import mdot, jitchol, pddet, dpotrs
from functools import partial as partial_func
import warnings
class Laplace(likelihood):
"""Laplace approximation to a posterior"""
def __init__(self, data, noise_model, extra_data=None):
"""
Laplace Approximation
Find the moments \hat{f} and the hessian at this point
(using Newton-Raphson) of the unnormalised posterior
Compute the GP variables (i.e. generate some Y^{squiggle} and
z^{squiggle} which makes a gaussian the same as the laplace
approximation to the posterior, but normalised
Arguments
---------
:param data: array of data the likelihood function is approximating
:type data: NxD
:param noise_model: likelihood function - subclass of noise_model
:type noise_model: noise_model
:param extra_data: additional data used by some likelihood functions,
"""
self.data = data
self.noise_model = noise_model
self.extra_data = extra_data
#Inital values
self.N, self.D = self.data.shape
self.is_heteroscedastic = True
self.Nparams = 0
self.NORMAL_CONST = ((0.5 * self.N) * np.log(2 * np.pi))
self.restart()
likelihood.__init__(self)
def restart(self):
"""
Reset likelihood variables to their defaults
"""
#Initial values for the GP variables
self.Y = np.zeros((self.N, 1))
self.covariance_matrix = np.eye(self.N)
self.precision = np.ones(self.N)[:, None]
self.Z = 0
self.YYT = None
self.old_Ki_f = None
self.bad_fhat = False
def predictive_values(self,mu,var,full_cov,**noise_args):
if full_cov:
raise NotImplementedError, "Cannot make correlated predictions with an EP likelihood"
return self.noise_model.predictive_values(mu,var,**noise_args)
def log_predictive_density(self, y_test, mu_star, var_star):
"""
Calculation of the log predictive density
.. math:
p(y_{*}|D) = p(y_{*}|f_{*})p(f_{*}|\mu_{*}\\sigma^{2}_{*})
:param y_test: test observations (y_{*})
:type y_test: (Nx1) array
:param mu_star: predictive mean of gaussian p(f_{*}|mu_{*}, var_{*})
:type mu_star: (Nx1) array
:param var_star: predictive variance of gaussian p(f_{*}|mu_{*}, var_{*})
:type var_star: (Nx1) array
"""
return self.noise_model.log_predictive_density(y_test, mu_star, var_star)
def _get_params(self):
return np.asarray(self.noise_model._get_params())
def _get_param_names(self):
return self.noise_model._get_param_names()
def _set_params(self, p):
return self.noise_model._set_params(p)
def _shared_gradients_components(self):
d3lik_d3fhat = self.noise_model.d3logpdf_df3(self.f_hat, self.data, extra_data=self.extra_data)
dL_dfhat = 0.5*(np.diag(self.Ki_W_i)[:, None]*d3lik_d3fhat).T #why isn't this -0.5?
I_KW_i = np.eye(self.N) - np.dot(self.K, self.Wi_K_i)
return dL_dfhat, I_KW_i
def _Kgradients(self):
"""
Gradients with respect to prior kernel parameters dL_dK to be chained
with dK_dthetaK to give dL_dthetaK
:returns: dL_dK matrix
:rtype: Matrix (1 x num_kernel_params)
"""
dL_dfhat, I_KW_i = self._shared_gradients_components()
dlp = self.noise_model.dlogpdf_df(self.f_hat, self.data, extra_data=self.extra_data)
#Explicit
#expl_a = np.dot(self.Ki_f, self.Ki_f.T)
#expl_b = self.Wi_K_i
#expl = 0.5*expl_a - 0.5*expl_b
#dL_dthetaK_exp = dK_dthetaK(expl, X)
#Implicit
impl = mdot(dlp, dL_dfhat, I_KW_i)
#No longer required as we are computing these in the gp already
#otherwise we would take them away and add them back
#dL_dthetaK_imp = dK_dthetaK(impl, X)
#dL_dthetaK = dL_dthetaK_exp + dL_dthetaK_imp
#dL_dK = expl + impl
#No need to compute explicit as we are computing dZ_dK to account
#for the difference between the K gradients of a normal GP,
#and the K gradients including the implicit part
dL_dK = impl
return dL_dK
def _gradients(self, partial):
"""
Gradients with respect to likelihood parameters (dL_dthetaL)
:param partial: Not needed by this likelihood
:type partial: lambda function
:rtype: array of derivatives (1 x num_likelihood_params)
"""
dL_dfhat, I_KW_i = self._shared_gradients_components()
dlik_dthetaL, dlik_grad_dthetaL, dlik_hess_dthetaL = self.noise_model._laplace_gradients(self.f_hat, self.data, extra_data=self.extra_data)
#len(dlik_dthetaL)
num_params = len(self._get_param_names())
# make space for one derivative for each likelihood parameter
dL_dthetaL = np.zeros(num_params)
for thetaL_i in range(num_params):
#Explicit
dL_dthetaL_exp = ( np.sum(dlik_dthetaL[:, thetaL_i])
#- 0.5*np.trace(mdot(self.Ki_W_i, (self.K, np.diagflat(dlik_hess_dthetaL[thetaL_i]))))
+ np.dot(0.5*np.diag(self.Ki_W_i)[:,None].T, dlik_hess_dthetaL[:, thetaL_i])
)
#Implicit
dfhat_dthetaL = mdot(I_KW_i, self.K, dlik_grad_dthetaL[:, thetaL_i])
dL_dthetaL_imp = np.dot(dL_dfhat, dfhat_dthetaL)
dL_dthetaL[thetaL_i] = dL_dthetaL_exp + dL_dthetaL_imp
return dL_dthetaL
def _compute_GP_variables(self):
"""
Generate data Y which would give the normal distribution identical
to the laplace approximation to the posterior, but normalised
GPy expects a likelihood to be gaussian, so need to caluclate
the data Y^{\tilde} that makes the posterior match that found
by a laplace approximation to a non-gaussian likelihood but with
a gaussian likelihood
Firstly,
The hessian of the unormalised posterior distribution is (K^{-1} + W)^{-1},
i.e. z*N(f|f^{\hat}, (K^{-1} + W)^{-1}) but this assumes a non-gaussian likelihood,
we wish to find the hessian \Sigma^{\tilde}
that has the same curvature but using our new simulated data Y^{\tilde}
i.e. we do N(Y^{\tilde}|f^{\hat}, \Sigma^{\tilde})N(f|0, K) = z*N(f|f^{\hat}, (K^{-1} + W)^{-1})
and we wish to find what Y^{\tilde} and \Sigma^{\tilde}
We find that Y^{\tilde} = W^{-1}(K^{-1} + W)f^{\hat} and \Sigma^{tilde} = W^{-1}
Secondly,
GPy optimizes the log marginal log p(y) = -0.5*ln|K+\Sigma^{\tilde}| - 0.5*Y^{\tilde}^{T}(K^{-1} + \Sigma^{tilde})^{-1}Y + lik.Z
So we can suck up any differences between that and our log marginal likelihood approximation
p^{\squiggle}(y) = -0.5*f^{\hat}K^{-1}f^{\hat} + log p(y|f^{\hat}) - 0.5*log |K||K^{-1} + W|
which we want to optimize instead, by equating them and rearranging, the difference is added onto
the log p(y) that GPy optimizes by default
Thirdly,
Since we have gradients that depend on how we move f^{\hat}, we have implicit components
aswell as the explicit dL_dK, we hold these differences in dZ_dK and add them to dL_dK in the
gp.py code
"""
Wi = 1.0/self.W
self.Sigma_tilde = np.diagflat(Wi)
Y_tilde = Wi*self.Ki_f + self.f_hat
self.Wi_K_i = self.W12BiW12
ln_det_Wi_K = pddet(self.Sigma_tilde + self.K)
lik = self.noise_model.logpdf(self.f_hat, self.data, extra_data=self.extra_data)
y_Wi_K_i_y = mdot(Y_tilde.T, self.Wi_K_i, Y_tilde)
Z_tilde = (+ lik
- 0.5*self.ln_B_det
+ 0.5*ln_det_Wi_K
- 0.5*self.f_Ki_f
+ 0.5*y_Wi_K_i_y
+ self.NORMAL_CONST
)
#Convert to float as its (1, 1) and Z must be a scalar
self.Z = np.float64(Z_tilde)
self.Y = Y_tilde
self.YYT = np.dot(self.Y, self.Y.T)
self.covariance_matrix = self.Sigma_tilde
self.precision = 1.0 / np.diag(self.covariance_matrix)[:, None]
#Compute dZ_dK which is how the approximated distributions gradients differ from the dL_dK computed for other likelihoods
self.dZ_dK = self._Kgradients()
#+ 0.5*self.Wi_K_i - 0.5*np.dot(self.Ki_f, self.Ki_f.T) #since we are not adding the K gradients explicit part theres no need to compute this again
def fit_full(self, K):
"""
The laplace approximation algorithm, find K and expand hessian
For nomenclature see Rasmussen & Williams 2006 - modified for numerical stability
:param K: Prior covariance matrix evaluated at locations X
:type K: NxN matrix
"""
self.K = K.copy()
#Find mode
self.f_hat = self.rasm_mode(self.K)
#Compute hessian and other variables at mode
self._compute_likelihood_variables()
#Compute fake variables replicating laplace approximation to posterior
self._compute_GP_variables()
def _compute_likelihood_variables(self):
"""
Compute the variables required to compute gaussian Y variables
"""
#At this point get the hessian matrix (or vector as W is diagonal)
self.W = -self.noise_model.d2logpdf_df2(self.f_hat, self.data, extra_data=self.extra_data)
if not self.noise_model.log_concave:
#print "Under 1e-10: {}".format(np.sum(self.W < 1e-6))
self.W[self.W < 1e-6] = 1e-6 # FIXME-HACK: This is a hack since GPy can't handle negative variances which can occur
self.W12BiW12, self.ln_B_det = self._compute_B_statistics(self.K, self.W, np.eye(self.N))
self.Ki_f = self.Ki_f
self.f_Ki_f = np.dot(self.f_hat.T, self.Ki_f)
self.Ki_W_i = self.K - mdot(self.K, self.W12BiW12, self.K)
def _compute_B_statistics(self, K, W, a):
"""
Rasmussen suggests the use of a numerically stable positive definite matrix B
Which has a positive diagonal element and can be easyily inverted
:param K: Prior Covariance matrix evaluated at locations X
:type K: NxN matrix
:param W: Negative hessian at a point (diagonal matrix)
:type W: Vector of diagonal values of hessian (1xN)
:param a: Matrix to calculate W12BiW12a
:type a: Matrix NxN
:returns: (W12BiW12, ln_B_det)
"""
if not self.noise_model.log_concave:
#print "Under 1e-10: {}".format(np.sum(W < 1e-6))
W[W < 1e-6] = 1e-6 # FIXME-HACK: This is a hack since GPy can't handle negative variances which can occur
# If the likelihood is non-log-concave. We wan't to say that there is a negative variance
# To cause the posterior to become less certain than the prior and likelihood,
# This is a property only held by non-log-concave likelihoods
#W is diagonal so its sqrt is just the sqrt of the diagonal elements
W_12 = np.sqrt(W)
B = np.eye(self.N) + W_12*K*W_12.T
L = jitchol(B)
W12BiW12a = W_12*dpotrs(L, np.asfortranarray(W_12*a), lower=1)[0]
ln_B_det = 2*np.sum(np.log(np.diag(L)))
return W12BiW12a, ln_B_det
def rasm_mode(self, K, MAX_ITER=40):
"""
Rasmussen's numerically stable mode finding
For nomenclature see Rasmussen & Williams 2006
Influenced by GPML (BSD) code, all errors are our own
:param K: Covariance matrix evaluated at locations X
:type K: NxD matrix
:param MAX_ITER: Maximum number of iterations of newton-raphson before forcing finish of optimisation
:type MAX_ITER: scalar
:returns: f_hat, mode on which to make laplace approxmiation
:rtype: NxD matrix
"""
#old_Ki_f = np.zeros((self.N, 1))
#Start f's at zero originally of if we have gone off track, try restarting
if self.old_Ki_f is None or self.bad_fhat:
old_Ki_f = np.random.rand(self.N, 1)/50.0
#old_Ki_f = self.Y
f = np.dot(K, old_Ki_f)
else:
#Start at the old best point
old_Ki_f = self.old_Ki_f.copy()
f = self.f_hat.copy()
new_obj = -np.inf
old_obj = np.inf
def obj(Ki_f, f):
return -0.5*np.dot(Ki_f.T, f) + self.noise_model.logpdf(f, self.data, extra_data=self.extra_data)
difference = np.inf
epsilon = 1e-7
#step_size = 1
#rs = 0
i = 0
while difference > epsilon and i < MAX_ITER:
W = -self.noise_model.d2logpdf_df2(f, self.data, extra_data=self.extra_data)
W_f = W*f
grad = self.noise_model.dlogpdf_df(f, self.data, extra_data=self.extra_data)
b = W_f + grad
W12BiW12Kb, _ = self._compute_B_statistics(K, W.copy(), np.dot(K, b))
#Work out the DIRECTION that we want to move in, but don't choose the stepsize yet
full_step_Ki_f = b - W12BiW12Kb
dKi_f = full_step_Ki_f - old_Ki_f
f_old = f.copy()
def inner_obj(step_size, old_Ki_f, dKi_f, K):
Ki_f = old_Ki_f + step_size*dKi_f
f = np.dot(K, Ki_f)
# This is nasty, need to set something within an optimization though
self.tmp_Ki_f = Ki_f.copy()
self.tmp_f = f.copy()
return -obj(Ki_f, f)
i_o = partial_func(inner_obj, old_Ki_f=old_Ki_f, dKi_f=dKi_f, K=K)
#Find the stepsize that minimizes the objective function using a brent line search
#The tolerance and maxiter matter for speed! Seems to be best to keep them low and make more full
#steps than get this exact then make a step, if B was bigger it might be the other way around though
#new_obj = sp.optimize.minimize_scalar(i_o, method='brent', tol=1e-4, options={'maxiter':5}).fun
new_obj = sp.optimize.brent(i_o, tol=1e-4, maxiter=10)
f = self.tmp_f.copy()
Ki_f = self.tmp_Ki_f.copy()
#Optimize without linesearch
#f_old = f.copy()
#update_passed = False
#while not update_passed:
#Ki_f = old_Ki_f + step_size*dKi_f
#f = np.dot(K, Ki_f)
#old_obj = new_obj
#new_obj = obj(Ki_f, f)
#difference = new_obj - old_obj
##print "difference: ",difference
#if difference < 0:
##print "Objective function rose", np.float(difference)
##If the objective function isn't rising, restart optimization
#step_size *= 0.8
##print "Reducing step-size to {ss:.3} and restarting optimization".format(ss=step_size)
##objective function isn't increasing, try reducing step size
#f = f_old.copy() #it's actually faster not to go back to old location and just zigzag across the mode
#old_obj = new_obj
#rs += 1
#else:
#update_passed = True
#old_Ki_f = self.Ki_f.copy()
#difference = abs(new_obj - old_obj)
#old_obj = new_obj.copy()
difference = np.abs(np.sum(f - f_old)) + np.abs(np.sum(Ki_f - old_Ki_f))
#difference = np.abs(np.sum(Ki_f - old_Ki_f))/np.float(self.N)
old_Ki_f = Ki_f.copy()
i += 1
self.old_Ki_f = old_Ki_f.copy()
#Warn of bad fits
if difference > epsilon:
self.bad_fhat = True
warnings.warn("Not perfect f_hat fit difference: {}".format(difference))
elif self.bad_fhat:
self.bad_fhat = False
warnings.warn("f_hat now perfect again")
self.Ki_f = Ki_f
return f