import numpy as np import scipy as sp import GPy from scipy.linalg import cholesky, eig, inv, cho_solve, det from numpy.linalg import cond from GPy.likelihoods.likelihood import likelihood from GPy.util.linalg import pdinv, mdot, jitchol, chol_inv from scipy.linalg.lapack import dtrtrs #TODO: Move this to utils def det_ln_diag(A): """ log determinant of a diagonal matrix $$\ln |A| = \ln \prod{A_{ii}} = \sum{\ln A_{ii}}$$ """ return np.log(np.diagonal(A)).sum() def pddet(A): """ Determinant of a positive definite matrix """ L = cholesky(A) logdetA = 2*sum(np.log(np.diag(L))) return logdetA class Laplace(likelihood): """Laplace approximation to a posterior""" def __init__(self, data, likelihood_function, extra_data=None, rasm=True): """ Laplace Approximation First find the moments \hat{f} and the hessian at this point (using Newton-Raphson) then find the z^{prime} which allows this to be a normalised gaussian instead of a non-normalized gaussian Finally we must compute the GP variables (i.e. generate some Y^{squiggle} and z^{squiggle} which makes a gaussian the same as the laplace approximation Arguments --------- :data: array of data the likelihood function is approximating :likelihood_function: likelihood function - subclass of likelihood_function :extra_data: additional data used by some likelihood functions, for example survival likelihoods need censoring data :rasm: Flag of whether to use rasmussens numerically stable mode finding or simple ncg optimisation """ self.data = data self.likelihood_function = likelihood_function self.extra_data = extra_data self.rasm = rasm #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)) #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 def predictive_values(self, mu, var, full_cov): if full_cov: raise NotImplementedError("Cannot make correlated predictions with an EP likelihood") return self.likelihood_function.predictive_values(mu, var) def _get_params(self): return np.zeros(0) def _get_param_names(self): return [] def _set_params(self, p): pass # TODO: Laplace likelihood might want to take some parameters... def _gradients(self, partial): return np.zeros(0) # TODO: Laplace likelihood might want to take some parameters... raise NotImplementedError def _compute_GP_variables(self): """ Generates data Y which would give the normal distribution identical to the laplace approximation GPy expects a likelihood to be gaussian, so need to caluclate the points Y^{squiggle} and Z^{squiggle} that makes the posterior match that found by a laplace approximation to a non-gaussian likelihood Given we are approximating $p(y|f)p(f)$ with a normal distribution (given $p(y|f)$ is not normal) then we have a rescaled normal distibution z*N(f|f_hat,hess_hat^-1) with the same area as p(y|f)p(f) due to the z rescaling. at the moment the data Y correspond to the normal approximation z*N(f|f_hat,hess_hat^1) This function finds the data D=(Y_tilde,X) that would produce z*N(f|f_hat,hess_hat^1) giving a normal approximation of z_tilde*p(Y_tilde|f,X)p(f) $$\tilde{Y} = \tilde{\Sigma} Hf$$ where $$\tilde{\Sigma}^{-1} = H - K^{-1}$$ i.e. $$\tilde{\Sigma}^{-1} = diag(\nabla\nabla \log(y|f))$$ since $diag(\nabla\nabla \log(y|f)) = H - K^{-1}$ and $$\ln \tilde{z} = \ln z + \frac{N}{2}\ln 2\pi + \frac{1}{2}\tilde{Y}\tilde{\Sigma}^{-1}\tilde{Y}$$ $$\tilde{\Sigma} = W^{-1}$$ """ epsilon = 1e-6 #dtritri -> L -> L_i #dtrtrs -> L.T*W, L_i -> (L.T*W)_i*L_i #((L.T*w)_i + I)f_hat = y_tilde L = jitchol(self.K) Li = chol_inv(L) Lt_W = np.dot(L.T, self.W) ##Check it isn't singular! if cond(Lt_W) > 1e14: print "WARNING: L_inv.T * W matrix is singular,\nnumerical stability may be a problem" Lt_W_i_Li = dtrtrs(Lt_W, Li, lower=False)[0] Y_tilde = np.dot(Lt_W_i_Li + np.eye(self.N), self.f_hat) #f.T(Ki + W)f f_Ki_W_f = (np.dot(self.f_hat.T, cho_solve((L, True), self.f_hat)) + mdot(self.f_hat.T, self.W, self.f_hat) ) y_W_f = mdot(Y_tilde.T, self.W, self.f_hat) y_W_y = mdot(Y_tilde.T, self.W, Y_tilde) ln_W_det = det_ln_diag(self.W) Z_tilde = (- self.NORMAL_CONST + 0.5*self.ln_K_det + 0.5*ln_W_det + 0.5*self.ln_Ki_W_i_det + 0.5*f_Ki_W_f + 0.5*y_W_y - y_W_f + self.ln_z_hat ) #Z_tilde = (self.NORMAL_CONST #- 0.5*self.ln_K_det #- 0.5*ln_W_det #- 0.5*self.ln_Ki_W_i_det #- 0.5*f_Ki_W_f #- 0.5*y_W_y #+ y_W_f #+ self.ln_z_hat #) ##Check it isn't singular! if cond(self.W) > 1e14: print "WARNING: Transformed covariance matrix is singular,\nnumerical stability may be a problem" Sigma_tilde = inv(self.W) # Damn #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 = Sigma_tilde self.precision = 1 / np.diag(self.covariance_matrix)[:, None] def fit_full(self, K): """ The laplace approximation algorithm For nomenclature see Rasmussen & Williams 2006 - modified for numerical stability :K: Covariance matrix """ self.K = K.copy() if self.rasm: self.f_hat = self.rasm_mode(K) else: self.f_hat = self.ncg_mode(K) #At this point get the hessian matrix self.W = -np.diag(self.likelihood_function.link_hess(self.data, self.f_hat, extra_data=self.extra_data)) if not self.likelihood_function.log_concave: self.W[self.W < 0] = 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 #TODO: Could save on computation when using rasm by returning these, means it isn't just a "mode finder" though self.B, self.B_chol, self.W_12 = self._compute_B_statistics(K, self.W) self.Bi, _, _, B_det = pdinv(self.B) Ki_W_i = self.K - mdot(self.K, self.W_12, self.Bi, self.W_12, self.K) self.ln_Ki_W_i_det = np.linalg.det(Ki_W_i) b = np.dot(self.W, self.f_hat) + self.likelihood_function.link_grad(self.data, self.f_hat, extra_data=self.extra_data)[:, None] solve_chol = cho_solve((self.B_chol, True), mdot(self.W_12, (K, b))) a = b - mdot(self.W_12, solve_chol) self.f_Ki_f = np.dot(self.f_hat.T, a) self.ln_K_det = pddet(self.K) self.ln_z_hat = (- 0.5*self.f_Ki_f - 0.5*self.ln_K_det + 0.5*self.ln_Ki_W_i_det + self.likelihood_function.link_function(self.data, self.f_hat, extra_data=self.extra_data) ) return self._compute_GP_variables() def _compute_B_statistics(self, K, W): """Rasmussen suggests the use of a numerically stable positive definite matrix B Which has a positive diagonal element and can be easyily inverted :K: Covariance matrix :W: Negative hessian at a point (diagonal matrix) :returns: (B, L) """ #W is diagnoal so its sqrt is just the sqrt of the diagonal elements W_12 = np.sqrt(W) #import ipdb; ipdb.set_trace() ### XXX BREAKPOINT B = np.eye(K.shape[0]) + np.dot(W_12, np.dot(K, W_12)) L = jitchol(B) return (B, L, W_12) def ncg_mode(self, K): """ Find the mode using a normal ncg optimizer and inversion of K (numerically unstable but intuative) :K: Covariance matrix :returns: f_mode """ self.Ki, _, _, self.ln_K_det = pdinv(K) f = np.zeros((self.N, 1)) #FIXME: Can we get rid of this horrible reshaping? #ONLY WORKS FOR 1D DATA def obj(f): res = -1 * (self.likelihood_function.link_function(self.data[:, 0], f, extra_data=self.extra_data) - 0.5 * np.dot(f.T, np.dot(self.Ki, f)) + self.NORMAL_CONST) return float(res) def obj_grad(f): res = -1 * (self.likelihood_function.link_grad(self.data[:, 0], f, extra_data=self.extra_data) - np.dot(self.Ki, f)) return np.squeeze(res) def obj_hess(f): res = -1 * (--np.diag(self.likelihood_function.link_hess(self.data[:, 0], f, extra_data=self.extra_data)) - self.Ki) return np.squeeze(res) f_hat = sp.optimize.fmin_ncg(obj, f, fprime=obj_grad, fhess=obj_hess) return f_hat[:, None] def rasm_mode(self, K, MAX_ITER=500000, MAX_RESTART=50): """ Rasmussens numerically stable mode finding For nomenclature see Rasmussen & Williams 2006 :K: Covariance matrix :MAX_ITER: Maximum number of iterations of newton-raphson before forcing finish of optimisation :MAX_RESTART: Maximum number of restarts (reducing step_size) before forcing finish of optimisation :returns: f_mode """ f = np.zeros((self.N, 1)) new_obj = -np.inf old_obj = np.inf def obj(a, f): #Careful of shape of data! return -0.5*np.dot(a.T, f) + self.likelihood_function.link_function(self.data, f, extra_data=self.extra_data) difference = np.inf epsilon = 1e-6 step_size = 1 rs = 0 i = 0 while difference > epsilon and i < MAX_ITER and rs < MAX_RESTART: f_old = f.copy() W = -np.diag(self.likelihood_function.link_hess(self.data, f, extra_data=self.extra_data)) if not self.likelihood_function.log_concave: W[W < 0] = 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 B, L, W_12 = self._compute_B_statistics(K, W) W_f = np.dot(W, f) grad = self.likelihood_function.link_grad(self.data, f, extra_data=self.extra_data)[:, None] #Find K_i_f b = W_f + grad #a should be equal to Ki*f now so should be able to use it c = np.dot(K, W_f) + f*(1-step_size) + step_size*np.dot(K, grad) solve_L = cho_solve((L, True), np.dot(W_12, c)) f = c - np.dot(K, np.dot(W_12, solve_L)) solve_L = cho_solve((L, True), np.dot(W_12, np.dot(K, b))) a = b - np.dot(W_12, solve_L) #f = np.dot(K, a) tmp_old_obj = old_obj old_obj = new_obj new_obj = obj(a, f) difference = new_obj - old_obj if difference < 0: #print "Objective function rose", difference #If the objective function isn't rising, restart optimization step_size *= 0.9 #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 #it's actually faster not to go back to old location and just zigzag across the mode old_obj = tmp_old_obj rs += 1 difference = abs(difference) i += 1 self.i = i return f