diff --git a/GPy/core/model.py b/GPy/core/model.py index 069c37b0..94202396 100644 --- a/GPy/core/model.py +++ b/GPy/core/model.py @@ -203,7 +203,7 @@ class model(parameterised): else: self._set_params_transformed(initial_parameters) - def ensure_default_constraints(self, warn=False): + def ensure_default_constraints(self): """ Ensure that any variables which should clearly be positive have been constrained somehow. """ @@ -214,11 +214,11 @@ class model(parameterised): for s in positive_strings: for i in self.grep_param_names(s): if not (i in currently_constrained): - to_make_positive.append(re.escape(param_names[i])) - if warn: - print "Warning! constraining %s positive" % s + #to_make_positive.append(re.escape(param_names[i])) + to_make_positive.append(i) if len(to_make_positive): - self.constrain_positive('(' + '|'.join(to_make_positive) + ')') + #self.constrain_positive('(' + '|'.join(to_make_positive) + ')') + self.constrain_positive(np.asarray(to_make_positive)) diff --git a/GPy/core/transformations.py b/GPy/core/transformations.py index be8c3030..ff821851 100644 --- a/GPy/core/transformations.py +++ b/GPy/core/transformations.py @@ -6,18 +6,18 @@ import numpy as np class transformation(object): def __init__(self): - #set the domain. Suggest we use 'positive', 'bounded', etc + # set the domain. Suggest we use 'positive', 'bounded', etc self.domain = 'undefined' def f(self, x): raise NotImplementedError - def finv(self,x): + def finv(self, x): raise NotImplementedError - def gradfactor(self,f): + def gradfactor(self, f): """ df_dx evaluated at self.f(x)=f""" raise NotImplementedError - def initialize(self,f): + def initialize(self, f): """ produce a sensible initial values for f(x)""" raise NotImplementedError def __str__(self): @@ -25,61 +25,100 @@ class transformation(object): class logexp(transformation): def __init__(self): - self.domain= 'positive' - def f(self,x): + self.domain = 'positive' + def f(self, x): return np.log(1. + np.exp(x)) - def finv(self,f): + def finv(self, f): return np.log(np.exp(f) - 1.) - def gradfactor(self,f): + def gradfactor(self, f): ef = np.exp(f) - return (ef - 1.)/ef + return (ef - 1.) / ef + def initialize(self, f): + return np.abs(f) + def __str__(self): + return '(+ve)' + +class logexp_clipped(transformation): + def __init__(self): + self.domain = 'positive' + def f(self, x): + f = np.log(1. + np.exp(x)) + return f + def finv(self, f): + return np.log(np.exp(f) - 1.) + def gradfactor(self, f): + ef = np.exp(f) + gf = (ef - 1.) / ef + return np.where(f < 1e-6, 0, gf) def initialize(self,f): + if np.any(f<0.): + print "Warning: changing parameters to satisfy constraints" return np.abs(f) def __str__(self): return '(+ve)' class exponent(transformation): def __init__(self): - self.domain= 'positive' - def f(self,x): + self.domain = 'positive' + def f(self, x): return np.exp(x) - def finv(self,x): + def finv(self, x): return np.log(x) - def gradfactor(self,f): + def gradfactor(self, f): return f - def initialize(self,f): + def initialize(self, f): + if np.any(f<0.): + print "Warning: changing parameters to satisfy constraints" return np.abs(f) def __str__(self): return '(+ve)' class negative_exponent(transformation): def __init__(self): - self.domain= 'negative' - def f(self,x): + self.domain = 'negative' + def f(self, x): return -np.exp(x) - def finv(self,x): + def finv(self, x): return np.log(-x) - def gradfactor(self,f): + def gradfactor(self, f): return f - def initialize(self,f): + def initialize(self, f): + if np.any(f>0.): + print "Warning: changing parameters to satisfy constraints" return -np.abs(f) def __str__(self): return '(-ve)' +class square(transformation): + def __init__(self): + self.domain = 'positive' + def f(self, x): + return x ** 2 + def finv(self, x): + return np.sqrt(x) + def gradfactor(self, f): + return 2 * np.sqrt(f) + def initialize(self, f): + return np.abs(f) + def __str__(self): + return '(+sq)' + class logistic(transformation): - def __init__(self,lower,upper): - self.domain= 'bounded' + def __init__(self, lower, upper): + self.domain = 'bounded' assert lower < upper self.lower, self.upper = float(lower), float(upper) self.difference = self.upper - self.lower - def f(self,x): - return self.lower + self.difference/(1.+np.exp(-x)) - def finv(self,f): + def f(self, x): + return self.lower + self.difference / (1. + np.exp(-x)) + def finv(self, f): return np.log(np.clip(f - self.lower, 1e-10, np.inf) / np.clip(self.upper - f, 1e-10, np.inf)) - def gradfactor(self,f): + def gradfactor(self, f): return (f-self.lower)*(self.upper-f)/self.difference def initialize(self,f): - return self.f(f*0.) + if np.any(np.logical_or(fself.upper)): + print "Warning: changing parameters to satisfy constraints" + return np.where(np.logical_or(fself.upper),self.f(f*0.),f) def __str__(self): - return '({},{})'.format(self.lower,self.upper) + return '({},{})'.format(self.lower, self.upper) diff --git a/GPy/examples/dimensionality_reduction.py b/GPy/examples/dimensionality_reduction.py index fa89facd..8e30bd88 100644 --- a/GPy/examples/dimensionality_reduction.py +++ b/GPy/examples/dimensionality_reduction.py @@ -8,6 +8,7 @@ from matplotlib import pyplot as plt, pyplot import GPy from GPy.models.Bayesian_GPLVM import Bayesian_GPLVM from GPy.util.datasets import simulation_BGPLVM +from GPy.core.transformations import square, logexp_clipped default_seed = np.random.seed(123344) @@ -62,33 +63,38 @@ def GPLVM_oil_100(optimize=True): m.plot_latent(labels=m.data_labels) return m -def BGPLVM_oil(optimize=True, N=100, Q=10, M=15, max_f_eval=300): +def BGPLVM_oil(optimize=True, N=100, Q=10, M=20, max_f_eval=300, plot=False): data = GPy.util.datasets.oil() # create simple GP model - kernel = GPy.kern.rbf(Q, ARD=True) + GPy.kern.bias(Q) + GPy.kern.white(Q, 0.001) - m = GPy.models.Bayesian_GPLVM(data['X'][:N], Q, kernel=kernel, M=M) + kernel = GPy.kern.rbf(Q, ARD=True) + GPy.kern.bias(Q, np.exp(-2)) + GPy.kern.white(Q, np.exp(-2)) + Y = data['X'][:N] + m = GPy.models.Bayesian_GPLVM(Y, Q, kernel=kernel, M=M) m.data_labels = data['Y'][:N].argmax(axis=1) + m.constrain('variance', logexp_clipped()) + m.constrain('length', logexp_clipped()) + m['lengt'] = 100. + m.ensure_default_constraints() + # optimize if optimize: - m.constrain_fixed('noise', 0.05) - m.ensure_default_constraints() - m.optimize('scg', messages=1, max_f_eval=max(80, max_f_eval)) - m.unconstrain('noise') - m.constrain_positive('noise') - m.optimize('scg', messages=1, max_f_eval=max(0, max_f_eval - 80)) - else: - m.ensure_default_constraints() + m.unconstrain('noise'); m.constrain_fixed('noise', Y.var() / 100.) + m.optimize('scg', messages=1, max_f_eval=150) - y = m.likelihood.Y[0, :] - fig, (latent_axes, hist_axes) = plt.subplots(1, 2) - plt.sca(latent_axes) - m.plot_latent() - data_show = GPy.util.visualize.vector_show(y) - lvm_visualizer = GPy.util.visualize.lvm_dimselect(m.X[0, :], m, data_show, latent_axes=latent_axes, sense_axes=sense_axes) - raw_input('Press enter to finish') - plt.close('all') + m.unconstrain('noise') + m.constrain('noise', logexp_clipped()) + m.optimize('scg', messages=1, max_f_eval=max_f_eval) + + if plot: + y = m.likelihood.Y[0, :] + fig, (latent_axes, sense_axes) = plt.subplots(1, 2) + plt.sca(latent_axes) + m.plot_latent() + data_show = GPy.util.visualize.vector_show(y) + lvm_visualizer = GPy.util.visualize.lvm_dimselect(m.X[0, :].copy(), m, data_show, latent_axes=latent_axes) # , sense_axes=sense_axes) + raw_input('Press enter to finish') + plt.close('all') # # plot # print(m) # m.plot_latent(labels=m.data_labels) @@ -176,7 +182,7 @@ def bgplvm_simulation_matlab_compare(): Y = sim_data['Y'] S = sim_data['S'] mu = sim_data['mu'] - M, [_, Q] = 20, mu.shape + M, [_, Q] = 3, mu.shape from GPy.models import mrd from GPy import kern @@ -186,7 +192,7 @@ def bgplvm_simulation_matlab_compare(): m = Bayesian_GPLVM(Y, Q, init="PCA", M=M, kernel=k, # X=mu, # X_variance=S, - _debug=True) + _debug=False) m.ensure_default_constraints() m.auto_scale_factor = True m['noise'] = Y.var() / 100. @@ -207,7 +213,7 @@ def bgplvm_simulation(burnin='scg', plot_sim=False, max_burnin=100, true_X=False, do_opt=True, max_f_eval=1000): - D1, D2, D3, N, M, Q = 10, 8, 8, 250, 10, 6 + D1, D2, D3, N, M, Q = 15, 8, 8, 350, 3, 6 slist, Slist, Ylist = _simulate_sincos(D1, D2, D3, N, M, Q, plot_sim) from GPy.models import mrd @@ -217,10 +223,12 @@ def bgplvm_simulation(burnin='scg', plot_sim=False, Y = Ylist[0] - k = kern.linear(Q, ARD=True) + kern.bias(Q, np.exp(-2)) + kern.white(Q, np.exp(-2)) # + kern.bias(Q) + k = kern.linear(Q, ARD=True) + kern.bias(Q, np.exp(-2)) + kern.white(Q, np.exp(-2)) # + kern.bias(Q) # k = kern.white(Q, .00001) + kern.bias(Q) m = Bayesian_GPLVM(Y, Q, init="PCA", M=M, kernel=k, _debug=True) # m.set('noise',) + m.constrain('variance', logexp_clipped()) + m.ensure_default_constraints() m['noise'] = Y.var() / 100. m['linear_variance'] = .001 @@ -304,7 +312,7 @@ def mrd_simulation(plot_sim=False): # Y2 = np.random.multivariate_normal(np.zeros(N), k.K(X), D2).T # Y2 -= Y2.mean(0) # make_params = lambda ard: np.hstack([[1], ard, [1, .3]]) - D1, D2, D3, N, M, Q = 2000, 34, 8, 500, 3, 6 + D1, D2, D3, N, M, Q = 150, 250, 300, 700, 3, 7 slist, Slist, Ylist = _simulate_sincos(D1, D2, D3, N, M, Q, plot_sim) from GPy.models import mrd @@ -316,18 +324,19 @@ def mrd_simulation(plot_sim=False): # Y2 = np.random.multivariate_normal(np.zeros(N), k.K(S2), D2).T # Y3 = np.random.multivariate_normal(np.zeros(N), k.K(S3), D3).T - Ylist = Ylist[0:2] +# Ylist = Ylist[0:2] # k = kern.rbf(Q, ARD=True) + kern.bias(Q) + kern.white(Q) - k = kern.linear(Q, ARD=True) + kern.bias(Q, .01) + kern.white(Q, .001) + k = kern.linear(Q, [0.01] * Q, True) + kern.bias(Q, np.exp(-2)) + kern.white(Q, np.exp(-2)) m = mrd.MRD(*Ylist, Q=Q, M=M, kernel=k, initx="concat", initz='permute', _debug=False) for i, Y in enumerate(Ylist): - m.set('{}_noise'.format(i + 1), Y.var() / 100.) + m['{}_noise'.format(i + 1)] = Y.var() / 100. + m.constrain('variance', logexp_clipped()) m.ensure_default_constraints() - m.auto_scale_factor = True +# m.auto_scale_factor = True # cstr = 'variance' # m.unconstrain(cstr), m.constrain_bounded(cstr, 1e-12, 1.) @@ -335,21 +344,21 @@ def mrd_simulation(plot_sim=False): # cstr = 'linear_variance' # m.unconstrain(cstr), m.constrain_positive(cstr) -# print "initializing beta" -# cstr = "noise" -# m.unconstrain(cstr); m.constrain_fixed(cstr) -# m.optimize('scg', messages=1, max_f_eval=100) + print "initializing beta" + cstr = "noise" + m.unconstrain(cstr); m.constrain_fixed(cstr) + m.optimize('scg', messages=1, max_f_eval=2e3, gtol=100) -# print "releasing beta" -# cstr = "noise" -# m.unconstrain(cstr); m.constrain_positive(cstr) + print "releasing beta" + cstr = "noise" + m.unconstrain(cstr); m.constrain(cstr, logexp_clipped()) - np.seterr(all='call') - def ipdbonerr(errtype, flags): - import ipdb; ipdb.set_trace() - np.seterrcall(ipdbonerr) +# np.seterr(all='call') +# def ipdbonerr(errtype, flags): +# import ipdb; ipdb.set_trace() +# np.seterrcall(ipdbonerr) - return m # , mtest + return m # , mtest def mrd_silhouette(): @@ -367,7 +376,7 @@ def brendan_faces(): ax = m.plot_latent() y = m.likelihood.Y[0, :] data_show = GPy.util.visualize.image_show(y[None, :], dimensions=(20, 28), transpose=True, invert=False, scale=False) - lvm_visualizer = GPy.util.visualize.lvm(m.X[0, :], m, data_show, ax) + lvm_visualizer = GPy.util.visualize.lvm(m.X[0, :].copy(), m, data_show, ax) raw_input('Press enter to finish') plt.close('all') @@ -380,11 +389,12 @@ def stick(): # optimize m.ensure_default_constraints() m.optimize(messages=1, max_f_eval=10000) + m._set_params(m._get_params()) ax = m.plot_latent() y = m.likelihood.Y[0, :] data_show = GPy.util.visualize.stick_show(y[None, :], connect=data['connect']) - lvm_visualizer = GPy.util.visualize.lvm(m.X[0, :], m, data_show, ax) + lvm_visualizer = GPy.util.visualize.lvm(m.X[0, :].copy(), m, data_show, ax) raw_input('Press enter to finish') plt.close('all') @@ -406,7 +416,7 @@ def cmu_mocap(subject='35', motion=['01'], in_place=True): ax = m.plot_latent() y = m.likelihood.Y[0, :] data_show = GPy.util.visualize.skeleton_show(y[None, :], data['skel']) - lvm_visualizer = GPy.util.visualize.lvm(m.X[0, :], m, data_show, ax) + lvm_visualizer = GPy.util.visualize.lvm(m.X[0, :].copy(), m, data_show, ax) raw_input('Press enter to finish') plt.close('all') diff --git a/GPy/inference/SCG.py b/GPy/inference/SCG.py index ca42acfe..d76fcf9b 100644 --- a/GPy/inference/SCG.py +++ b/GPy/inference/SCG.py @@ -1,6 +1,6 @@ -#Copyright I. Nabney, N.Lawrence and James Hensman (1996 - 2012) +# Copyright I. Nabney, N.Lawrence and James Hensman (1996 - 2012) -#Scaled Conjuagte Gradients, originally in Matlab as part of the Netlab toolbox by I. Nabney, converted to python N. Lawrence and given a pythonic interface by James Hensman +# Scaled Conjuagte Gradients, originally in Matlab as part of the Netlab toolbox by I. Nabney, converted to python N. Lawrence and given a pythonic interface by James Hensman # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT # HOLDERS AND CONTRIBUTORS "AS IS" AND ANY @@ -25,7 +25,7 @@ import numpy as np import sys -def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xtol=1e-6, ftol=1e-6): +def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xtol=None, ftol=None, gtol=None): """ Optimisation through Scaled Conjugate Gradients (SCG) @@ -38,19 +38,25 @@ def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xto flog : a list of all the objective values """ - + if xtol is None: + xtol = 1e-6 + if ftol is None: + ftol = 1e-6 + if gtol is None: + gtol = 1e-5 sigma0 = 1.0e-4 - fold = f(x, *optargs) # Initial function value. + fold = f(x, *optargs) # Initial function value. function_eval = 1 fnow = fold - gradnew = gradf(x, *optargs) # Initial gradient. + gradnew = gradf(x, *optargs) # Initial gradient. + current_grad = np.dot(gradnew, gradnew) gradold = gradnew.copy() - d = -gradnew # Initial search direction. - success = True # Force calculation of directional derivs. - nsuccess = 0 # nsuccess counts number of successes. - beta = 1.0 # Initial scale parameter. - betamin = 1.0e-15 # Lower bound on scale. - betamax = 1.0e100 # Upper bound on scale. + d = -gradnew # Initial search direction. + success = True # Force calculation of directional derivs. + nsuccess = 0 # nsuccess counts number of successes. + beta = 1.0 # Initial scale parameter. + betamin = 1.0e-15 # Lower bound on scale. + betamax = 1.0e100 # Upper bound on scale. status = "Not converged" flog = [fold] @@ -67,21 +73,21 @@ def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xto d = -gradnew mu = np.dot(d, gradnew) kappa = np.dot(d, d) - sigma = sigma0/np.sqrt(kappa) - xplus = x + sigma*d + sigma = sigma0 / np.sqrt(kappa) + xplus = x + sigma * d gplus = gradf(xplus, *optargs) - theta = np.dot(d, (gplus - gradnew))/sigma + theta = np.dot(d, (gplus - gradnew)) / sigma # Increase effective curvature and evaluate step size alpha. - delta = theta + beta*kappa + delta = theta + beta * kappa if delta <= 0: - delta = beta*kappa - beta = beta - theta/kappa + delta = beta * kappa + beta = beta - theta / kappa - alpha = - mu/delta + alpha = -mu / delta # Calculate the comparison ratio. - xnew = x + alpha*d + xnew = x + alpha * d fnew = f(xnew, *optargs) function_eval += 1 @@ -89,8 +95,8 @@ def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xto status = "Maximum number of function evaluations exceeded" return x, flog, function_eval, status - Delta = 2.*(fnew - fold)/(alpha*mu) - if Delta >= 0.: + Delta = 2.*(fnew - fold) / (alpha * mu) + if Delta >= 0.: success = True nsuccess += 1 x = xnew @@ -100,19 +106,19 @@ def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xto fnow = fold # Store relevant variables - flog.append(fnow) # Current function value + flog.append(fnow) # Current function value iteration += 1 if display: print '\r', - print 'Iteration: {0:>5g} Objective:{1:> 12e} Scale:{2:> 12e}'.format(iteration, fnow, beta), + print 'i: {0:>5g} f:{1:> 12e} b:{2:> 12e} |g|:{3:> 12e}'.format(iteration, fnow, beta, current_grad), # print 'Iteration:', iteration, ' Objective:', fnow, ' Scale:', beta, '\r', sys.stdout.flush() if success: # Test for termination - if (np.max(np.abs(alpha*d)) < xtol) or (np.abs(fnew-fold) < ftol): - status='converged' + if (np.max(np.abs(alpha * d)) < xtol) or (np.abs(fnew - fold) < ftol): + status = 'converged' return x, flog, function_eval, status else: @@ -120,24 +126,27 @@ def SCG(f, gradf, x, optargs=(), maxiters=500, max_f_eval=500, display=True, xto fold = fnew gradold = gradnew gradnew = gradf(x, *optargs) + current_grad = np.dot(gradnew, gradnew) # If the gradient is zero then we are done. - if np.dot(gradnew,gradnew) == 0: + if current_grad <= gtol: + status = 'converged' return x, flog, function_eval, status # Adjust beta according to comparison ratio. if Delta < 0.25: - beta = min(4.0*beta, betamax) + beta = min(4.0 * beta, betamax) if Delta > 0.75: - beta = max(0.5*beta, betamin) + beta = max(0.5 * beta, betamin) # Update search direction using Polak-Ribiere formula, or re-start # in direction of negative gradient after nparams steps. if nsuccess == x.size: d = -gradnew +# beta = 1. # TODO: betareset!! nsuccess = 0 elif success: - gamma = np.dot(gradold - gradnew,gradnew)/(mu) - d = gamma*d - gradnew + gamma = np.dot(gradold - gradnew, gradnew) / (mu) + d = gamma * d - gradnew # If we get here, then we haven't terminated in the given number of # iterations. diff --git a/GPy/inference/SGD.py b/GPy/inference/SGD.py index 588ced75..bfc6ee15 100644 --- a/GPy/inference/SGD.py +++ b/GPy/inference/SGD.py @@ -97,51 +97,66 @@ class opt_SGD(Optimizer): return subset def shift_constraints(self, j): - # back them up - bounded_i = copy.deepcopy(self.model.constrained_bounded_indices) - bounded_l = copy.deepcopy(self.model.constrained_bounded_lowers) - bounded_u = copy.deepcopy(self.model.constrained_bounded_uppers) - for b in range(len(bounded_i)): # for each group of constraints - for bc in range(len(bounded_i[b])): - pos = np.where(j == bounded_i[b][bc])[0] + constrained_indices = copy.deepcopy(self.model.constrained_indices) + + for c, constraint in enumerate(constrained_indices): + mask = (np.ones_like(constrained_indices[c]) == 1) + for i in range(len(constrained_indices[c])): + pos = np.where(j == constrained_indices[c][i])[0] if len(pos) == 1: - pos2 = np.where(self.model.constrained_bounded_indices[b] == bounded_i[b][bc])[0][0] - self.model.constrained_bounded_indices[b][pos2] = pos[0] + self.model.constrained_indices[c][i] = pos else: - if len(self.model.constrained_bounded_indices[b]) == 1: - # if it's the last index to be removed - # the logic here is just a mess. If we remove the last one, then all the - # b-indices change and we have to iterate through everything to find our - # current index. Can't deal with this right now. - raise NotImplementedError + mask[i] = False - else: # just remove it from the indices - mask = self.model.constrained_bounded_indices[b] != bc - self.model.constrained_bounded_indices[b] = self.model.constrained_bounded_indices[b][mask] + self.model.constrained_indices[c] = self.model.constrained_indices[c][mask] + return constrained_indices + # back them up + # bounded_i = copy.deepcopy(self.model.constrained_bounded_indices) + # bounded_l = copy.deepcopy(self.model.constrained_bounded_lowers) + # bounded_u = copy.deepcopy(self.model.constrained_bounded_uppers) + + # for b in range(len(bounded_i)): # for each group of constraints + # for bc in range(len(bounded_i[b])): + # pos = np.where(j == bounded_i[b][bc])[0] + # if len(pos) == 1: + # pos2 = np.where(self.model.constrained_bounded_indices[b] == bounded_i[b][bc])[0][0] + # self.model.constrained_bounded_indices[b][pos2] = pos[0] + # else: + # if len(self.model.constrained_bounded_indices[b]) == 1: + # # if it's the last index to be removed + # # the logic here is just a mess. If we remove the last one, then all the + # # b-indices change and we have to iterate through everything to find our + # # current index. Can't deal with this right now. + # raise NotImplementedError + + # else: # just remove it from the indices + # mask = self.model.constrained_bounded_indices[b] != bc + # self.model.constrained_bounded_indices[b] = self.model.constrained_bounded_indices[b][mask] - # here we shif the positive constraints. We cycle through each positive - # constraint - positive = self.model.constrained_positive_indices.copy() - mask = (np.ones_like(positive) == 1) - for p in range(len(positive)): - # we now check whether the constrained index appears in the j vector - # (the vector of the "active" indices) - pos = np.where(j == self.model.constrained_positive_indices[p])[0] - if len(pos) == 1: - self.model.constrained_positive_indices[p] = pos - else: - mask[p] = False - self.model.constrained_positive_indices = self.model.constrained_positive_indices[mask] + # # here we shif the positive constraints. We cycle through each positive + # # constraint + # positive = self.model.constrained_positive_indices.copy() + # mask = (np.ones_like(positive) == 1) + # for p in range(len(positive)): + # # we now check whether the constrained index appears in the j vector + # # (the vector of the "active" indices) + # pos = np.where(j == self.model.constrained_positive_indices[p])[0] + # if len(pos) == 1: + # self.model.constrained_positive_indices[p] = pos + # else: + # mask[p] = False + # self.model.constrained_positive_indices = self.model.constrained_positive_indices[mask] - return (bounded_i, bounded_l, bounded_u), positive + # return (bounded_i, bounded_l, bounded_u), positive - def restore_constraints(self, b, p): - self.model.constrained_bounded_indices = b[0] - self.model.constrained_bounded_lowers = b[1] - self.model.constrained_bounded_uppers = b[2] - self.model.constrained_positive_indices = p + def restore_constraints(self, c):#b, p): + # self.model.constrained_bounded_indices = b[0] + # self.model.constrained_bounded_lowers = b[1] + # self.model.constrained_bounded_uppers = b[2] + # self.model.constrained_positive_indices = p + self.model.constrained_indices = c def get_param_shapes(self, N = None, Q = None): model_name = self.model.__class__.__name__ @@ -168,9 +183,15 @@ class opt_SGD(Optimizer): if self.model.N == 0 or Y.std() == 0.0: return 0, step, self.model.N - self.model.likelihood._mean = Y.mean() - self.model.likelihood._std = Y.std() + self.model.likelihood._bias = Y.mean() + self.model.likelihood._scale = Y.std() self.model.likelihood.set_data(Y) + # self.model.likelihood.V = self.model.likelihood.Y*self.model.likelihood.precision + + sigma = self.model.likelihood._variance + self.model.likelihood._variance = None # invalidate cache + self.model.likelihood._set_params(sigma) + j = self.subset_parameter_vector(self.x_opt, samples, shapes) self.model.X = X[samples] @@ -181,27 +202,30 @@ class opt_SGD(Optimizer): self.model.likelihood.YYT = np.dot(self.model.likelihood.Y, self.model.likelihood.Y.T) self.model.likelihood.trYYT = np.trace(self.model.likelihood.YYT) - b, p = self.shift_constraints(j) + ci = self.shift_constraints(j) f, fp = f_fp(self.x_opt[j]) step[j] = self.momentum * step[j] + self.learning_rate[j] * fp self.x_opt[j] -= step[j] + self.restore_constraints(ci) - self.restore_constraints(b, p) - # restore likelihood _mean and _std, otherwise when we call set_data(y) on + self.model.grads[j] = fp + # restore likelihood _bias and _scale, otherwise when we call set_data(y) on # the next feature, it will get normalized with the mean and std of this one. - self.model.likelihood._mean = 0 - self.model.likelihood._std = 1 + self.model.likelihood._bias = 0 + self.model.likelihood._scale = 1 return f, step, self.model.N def opt(self, f_fp=None, f=None, fp=None): self.x_opt = self.model._get_params_transformed() + self.model.grads = np.zeros_like(self.x_opt) + X, Y = self.model.X.copy(), self.model.likelihood.Y.copy() self.model.likelihood.YYT = None self.model.likelihood.trYYT = None - self.model.likelihood._mean = 0.0 - self.model.likelihood._std = 1.0 + self.model.likelihood._bias = 0.0 + self.model.likelihood._scale = 1.0 N, Q = self.model.X.shape D = self.model.likelihood.Y.shape[1] @@ -225,6 +249,11 @@ class opt_SGD(Optimizer): self.model.D = len(j) self.model.likelihood.D = len(j) self.model.likelihood.set_data(Y[:, j]) + # self.model.likelihood.V = self.model.likelihood.Y*self.model.likelihood.precision + + sigma = self.model.likelihood._variance + self.model.likelihood._variance = None # invalidate cache + self.model.likelihood._set_params(sigma) if missing_data: shapes = self.get_param_shapes(N, Q) @@ -250,7 +279,6 @@ class opt_SGD(Optimizer): # plt.clf() # plt.plot(self.param_traces['noise']) - # import pdb; pdb.set_trace() # for k in self.param_traces.keys(): # self.param_traces[k].append(self.model.get(k)[0]) @@ -262,7 +290,10 @@ class opt_SGD(Optimizer): self.model.likelihood.N = N self.model.likelihood.D = D self.model.likelihood.Y = Y - + sigma = self.model.likelihood._variance + self.model.likelihood._variance = None # invalidate cache + self.model.likelihood._set_params(sigma) + self.trace.append(self.f_opt) if self.iteration_file is not None: f = open(self.iteration_file + "iteration%d.pickle" % it, 'w') diff --git a/GPy/inference/conjugate_gradient_descent.py b/GPy/inference/conjugate_gradient_descent.py index c9981fe8..0f6603e5 100644 --- a/GPy/inference/conjugate_gradient_descent.py +++ b/GPy/inference/conjugate_gradient_descent.py @@ -3,7 +3,8 @@ Created on 24 Apr 2013 @author: maxz ''' -from GPy.inference.gradient_descent_update_rules import FletcherReeves +from GPy.inference.gradient_descent_update_rules import FletcherReeves, \ + PolakRibiere from Queue import Empty from multiprocessing import Value from multiprocessing.queues import Queue @@ -12,6 +13,7 @@ from scipy.optimize.linesearch import line_search_wolfe1, line_search_wolfe2 from threading import Thread import numpy import sys +import time RUNNING = "running" CONVERGED = "converged" @@ -71,7 +73,10 @@ class _Async_Optimization(Thread): def callback_return(self, *a): self.callback(*a) - self.callback(self.SENTINEL) + if self.outq is not None: + self.outq.put(self.SENTINEL) + if self.messages: + print "" self.runsignal.clear() def run(self, *args, **kwargs): @@ -105,7 +110,7 @@ class _CGDAsync(_Async_Optimization): status = MAX_F_EVAL gi = -self.df(xi, *a, **kw) - if numpy.dot(gi.T, gi) < self.gtol: + if numpy.dot(gi.T, gi) <= self.gtol: status = CONVERGED break if numpy.isnan(numpy.dot(gi.T, gi)): @@ -123,10 +128,8 @@ class _CGDAsync(_Async_Optimization): xi, si, gi, fi, fi_old) - if alphai is not None and fi2 < fi: - fi, fi_old = fi2, fi_old2 - else: - alphai, _, _, fi, fi_old, gfi = \ + if alphai is None: + alphai, _, _, fi2, fi_old2, gfi = \ line_search_wolfe2(self.f, self.df, xi, si, gi, fi, fi_old) @@ -134,11 +137,14 @@ class _CGDAsync(_Async_Optimization): # This line search also failed to find a better solution. status = LINE_SEARCH break + if fi2 < fi: + fi, fi_old = fi2, fi_old2 if gfi is not None: gi = gfi if numpy.isnan(fi) or fi_old < fi: gi, ur, si = self.reset(xi, *a, **kw) + else: xi += numpy.dot(alphai, si) if self.messages: @@ -164,10 +170,11 @@ class Async_Optimize(object): try: for ret in iter(lambda: q.get(timeout=1), self.SENTINEL): self.callback(*ret) + self.runsignal.clear() except Empty: pass - def opt_async(self, f, df, x0, callback, update_rule=FletcherReeves, + def opt_async(self, f, df, x0, callback, update_rule=PolakRibiere, messages=0, maxiter=5e3, max_f_eval=15e3, gtol=1e-6, report_every=10, *args, **kwargs): self.runsignal.set() @@ -193,13 +200,21 @@ class Async_Optimize(object): while self.runsignal.is_set(): try: p.join(1) - # c.join(1) + if c: c.join(1) except KeyboardInterrupt: # print "^C" self.runsignal.clear() p.join() - c.join() + if c: c.join() if c and c.is_alive(): +# self.runsignal.set() +# while self.runsignal.is_set(): +# try: +# c.join(.1) +# except KeyboardInterrupt: +# # print "^C" +# self.runsignal.clear() +# c.join() print "WARNING: callback still running, optimisation done!" return p.result diff --git a/GPy/inference/gradient_descent_update_rules.py b/GPy/inference/gradient_descent_update_rules.py index b3ccb2ce..1c14ed63 100644 --- a/GPy/inference/gradient_descent_update_rules.py +++ b/GPy/inference/gradient_descent_update_rules.py @@ -41,3 +41,13 @@ class FletcherReeves(GDUpdateRule): if tmp: return tmp / numpy.dot(self.gradold.T, self.gradnatold) return tmp + +class PolakRibiere(GDUpdateRule): + ''' + Fletcher Reeves update rule for gamma + ''' + def _gamma(self, *a, **kw): + tmp = numpy.dot((self.grad - self.gradold).T, self.gradnat) + if tmp: + return tmp / numpy.dot(self.gradold.T, self.gradnatold) + return tmp diff --git a/GPy/inference/optimization.py b/GPy/inference/optimization.py index 1445eed0..e208392b 100644 --- a/GPy/inference/optimization.py +++ b/GPy/inference/optimization.py @@ -29,7 +29,8 @@ class Optimizer(): :rtype: optimizer object. """ - def __init__(self, x_init, messages=False, model = None, max_f_eval=1e4, max_iters = 1e3, ftol=None, gtol=None, xtol=None, callback=None): + def __init__(self, x_init, messages=False, model=None, max_f_eval=1e4, max_iters=1e3, + ftol=None, gtol=None, xtol=None): self.opt_name = None self.x_init = x_init self.messages = messages @@ -45,7 +46,6 @@ class Optimizer(): self.gtol = gtol self.ftol = ftol self.model = model - self.callback = callback def run(self, **kwargs): start = dt.datetime.now() @@ -95,8 +95,6 @@ class opt_tnc(Optimizer): opt_dict['ftol'] = self.ftol if self.gtol is not None: opt_dict['pgtol'] = self.gtol - if self.callback is not None: - opt_dict['callback'] = self.callback opt_result = optimize.fmin_tnc(f_fp, self.x_init, messages = self.messages, maxfun = self.max_f_eval, **opt_dict) @@ -131,8 +129,6 @@ class opt_lbfgsb(Optimizer): print "WARNING: l-bfgs-b doesn't have an ftol arg, so I'm going to ignore it" if self.gtol is not None: opt_dict['pgtol'] = self.gtol - if self.callback is not None: - opt_dict['callback'] = self.callback opt_result = optimize.fmin_l_bfgs_b(f_fp, self.x_init, iprint = iprint, maxfun = self.max_f_eval, **opt_dict) @@ -160,8 +156,6 @@ class opt_simplex(Optimizer): opt_dict['ftol'] = self.ftol if self.gtol is not None: print "WARNING: simplex doesn't have an gtol arg, so I'm going to ignore it" - if self.callback is not None: - opt_dict['callback'] = self.callback opt_result = optimize.fmin(f, self.x_init, (), disp = self.messages, maxfun = self.max_f_eval, full_output=True, **opt_dict) @@ -194,8 +188,6 @@ class opt_rasm(Optimizer): print "WARNING: minimize doesn't have an ftol arg, so I'm going to ignore it" if self.gtol is not None: print "WARNING: minimize doesn't have an gtol arg, so I'm going to ignore it" - if self.callback is not None: - print "WARNING: minimize doesn't have a callback arg, so I'm going to ignore it" opt_result = rasm.minimize(self.x_init, f_fp, (), messages = self.messages, maxnumfuneval = self.max_f_eval) @@ -214,9 +206,11 @@ class opt_SCG(Optimizer): def opt(self, f_fp = None, f = None, fp = None): assert not f is None assert not fp is None - if self.callback is not None: - print "WARNING: SCG doesn't have a callback arg, so I'm going to ignore it" - opt_result = SCG(f,fp,self.x_init, display=self.messages, maxiters=self.max_iters, max_f_eval=self.max_f_eval, xtol=self.xtol, ftol=self.ftol) + opt_result = SCG(f, fp, self.x_init, display=self.messages, + maxiters=self.max_iters, + max_f_eval=self.max_f_eval, + xtol=self.xtol, ftol=self.ftol, + gtol=self.gtol) self.x_opt = opt_result[0] self.trace = opt_result[1] self.f_opt = self.trace[-1] diff --git a/GPy/kern/Brownian.py b/GPy/kern/Brownian.py index 4393ed1b..c5b19653 100644 --- a/GPy/kern/Brownian.py +++ b/GPy/kern/Brownian.py @@ -36,12 +36,16 @@ class Brownian(kernpart): return ['variance'] def K(self,X,X2,target): + if X2 is None: + X2 = X target += self.variance*np.fmin(X,X2.T) def Kdiag(self,X,target): target += self.variance*X.flatten() def dK_dtheta(self,dL_dK,X,X2,target): + if X2 is None: + X2 = X target += np.sum(np.fmin(X,X2.T)*dL_dK) def dKdiag_dtheta(self,dL_dKdiag,X,target): diff --git a/GPy/kern/__init__.py b/GPy/kern/__init__.py index 327bf69c..81dce75f 100644 --- a/GPy/kern/__init__.py +++ b/GPy/kern/__init__.py @@ -2,7 +2,7 @@ # Licensed under the BSD 3-clause license (see LICENSE.txt) -from constructors import rbf, Matern32, Matern52, exponential, linear, white, bias, finite_dimensional, spline, Brownian, periodic_exponential, periodic_Matern32, periodic_Matern52, prod, prod_orthogonal, symmetric, coregionalise, rational_quadratic, fixed, rbfcos, independent_outputs +from constructors import rbf, Matern32, Matern52, exponential, linear, white, bias, finite_dimensional, spline, Brownian, periodic_exponential, periodic_Matern32, periodic_Matern52, prod, symmetric, coregionalise, rational_quadratic, fixed, rbfcos, independent_outputs try: from constructors import rbf_sympy, sympykern # these depend on sympy except: diff --git a/GPy/kern/bias.py b/GPy/kern/bias.py index 07679abd..b5883f87 100644 --- a/GPy/kern/bias.py +++ b/GPy/kern/bias.py @@ -38,7 +38,6 @@ class bias(kernpart): def dK_dtheta(self,dL_dKdiag,X,X2,target): target += dL_dKdiag.sum() - def dKdiag_dtheta(self,dL_dKdiag,X,target): target += dL_dKdiag.sum() diff --git a/GPy/kern/constructors.py b/GPy/kern/constructors.py index 9c2464a7..f2e4b57b 100644 --- a/GPy/kern/constructors.py +++ b/GPy/kern/constructors.py @@ -20,7 +20,6 @@ from periodic_exponential import periodic_exponential as periodic_exponentialpar from periodic_Matern32 import periodic_Matern32 as periodic_Matern32part from periodic_Matern52 import periodic_Matern52 as periodic_Matern52part from prod import prod as prodpart -from prod_orthogonal import prod_orthogonal as prod_orthogonalpart from symmetric import symmetric as symmetric_part from coregionalise import coregionalise as coregionalise_part from rational_quadratic import rational_quadratic as rational_quadraticpart @@ -255,7 +254,7 @@ def periodic_Matern52(D,variance=1., lengthscale=None, period=2*np.pi,n_freq=10, part = periodic_Matern52part(D,variance, lengthscale, period, n_freq, lower, upper) return kern(D, [part]) -def prod(k1,k2): +def prod(k1,k2,tensor=False): """ Construct a product kernel over D from two kernels over D @@ -263,19 +262,8 @@ def prod(k1,k2): :type k1, k2: kernpart :rtype: kernel object """ - part = prodpart(k1,k2) - return kern(k1.D, [part]) - -def prod_orthogonal(k1,k2): - """ - Construct a product kernel over D1 x D2 from a kernel over D1 and another over D2. - - :param k1, k2: the kernels to multiply - :type k1, k2: kernpart - :rtype: kernel object - """ - part = prod_orthogonalpart(k1,k2) - return kern(k1.D+k2.D, [part]) + part = prodpart(k1,k2,tensor) + return kern(part.D, [part]) def symmetric(k): """ diff --git a/GPy/kern/kern.py b/GPy/kern/kern.py index 5075b428..32a0c4bb 100644 --- a/GPy/kern/kern.py +++ b/GPy/kern/kern.py @@ -7,7 +7,6 @@ import pylab as pb from ..core.parameterised import parameterised from kernpart import kernpart import itertools -from prod_orthogonal import prod_orthogonal from prod import prod from ..util.linalg import symmetrify @@ -84,96 +83,72 @@ class kern(parameterised): count += p.Nparam def __add__(self, other): - assert self.D == other.D - newkern = kern(self.D, self.parts + other.parts, self.input_slices + other.input_slices) - # transfer constraints: - newkern.constrained_indices = self.constrained_indices + [i+self.Nparam for i in other.constrained_indices] - newkern.constraints = self.constraints + other.constraints - newkern.fixed_indices = self.fixed_indices + [self.Nparam + x for x in other.fixed_indices] - newkern.fixed_values = self.fixed_values + other.fixed_values - newkern.tied_indices = self.tied_indices + [self.Nparam + x for x in other.tied_indices] - return newkern + """ + Shortcut for `add`. + """ + return self.add(other) - def add(self, other): + def add(self, other,tensor=False): """ Add another kernel to this one. Both kernels are defined on the same _space_ :param other: the other kernel to be added :type other: GPy.kern """ - return self + other + if tensor: + D = self.D + other.D + self_input_slices = [slice(*sl.indices(self.D)) for sl in self.input_slices] + other_input_indices = [sl.indices(other.D) for sl in other.input_slices] + other_input_slices = [slice(i[0] + self.D, i[1] + self.D, i[2]) for i in other_input_indices] - def add_orthogonal(self, other): - """ - Add another kernel to this one. Both kernels are defined on separate spaces - :param other: the other kernel to be added - :type other: GPy.kern - """ - # deal with input slices - D = self.D + other.D - self_input_slices = [slice(*sl.indices(self.D)) for sl in self.input_slices] - other_input_indices = [sl.indices(other.D) for sl in other.input_slices] - other_input_slices = [slice(i[0] + self.D, i[1] + self.D, i[2]) for i in other_input_indices] + newkern = kern(D, self.parts + other.parts, self_input_slices + other_input_slices) - newkern = kern(D, self.parts + other.parts, self_input_slices + other_input_slices) - - # transfer constraints: - newkern.constrained_indices = self.constrained_indices + [x+self.Nparam for x in other.constrained_indices] - newkern.constraints = self.constraints + other.constraints - newkern.fixed_indices = self.fixed_indices + [self.Nparam + x for x in other.fixed_indices] - newkern.fixed_values = self.fixed_values + other.fixed_values - newkern.constraints = self.constraints + other.constraints - newkern.constrained_bounded_uppers = self.constrained_bounded_uppers + other.constrained_bounded_uppers - newkern.tied_indices = self.tied_indices + [self.Nparam + x for x in other.tied_indices] + # transfer constraints: + newkern.constrained_indices = self.constrained_indices + [x+self.Nparam for x in other.constrained_indices] + newkern.constraints = self.constraints + other.constraints + newkern.fixed_indices = self.fixed_indices + [self.Nparam + x for x in other.fixed_indices] + newkern.fixed_values = self.fixed_values + other.fixed_values + newkern.constraints = self.constraints + other.constraints + newkern.tied_indices = self.tied_indices + [self.Nparam + x for x in other.tied_indices] + else: + assert self.D == other.D + newkern = kern(self.D, self.parts + other.parts, self.input_slices + other.input_slices) + # transfer constraints: + newkern.constrained_indices = self.constrained_indices + [i+self.Nparam for i in other.constrained_indices] + newkern.constraints = self.constraints + other.constraints + newkern.fixed_indices = self.fixed_indices + [self.Nparam + x for x in other.fixed_indices] + newkern.fixed_values = self.fixed_values + other.fixed_values + newkern.tied_indices = self.tied_indices + [self.Nparam + x for x in other.tied_indices] return newkern def __mul__(self, other): """ - Shortcut for `prod_orthogonal`. Note that `+` assumes that we sum 2 kernels defines on the same space whereas `*` assumes that the kernels are defined on different subspaces. + Shortcut for `prod`. """ return self.prod(other) - def prod(self, other): + def prod(self, other,tensor=False): """ - multiply two kernels defined on the same spaces. + multiply two kernels (either on the same space, or on the tensor product of the input space) :param other: the other kernel to be added :type other: GPy.kern """ K1 = self.copy() K2 = other.copy() - newkernparts = [prod(k1, k2) for k1, k2 in itertools.product(K1.parts, K2.parts)] - slices = [] - for sl1, sl2 in itertools.product(K1.input_slices, K2.input_slices): - s1, s2 = [False] * K1.D, [False] * K2.D + for sl1, sl2 in itertools.product(K1.input_slices,K2.input_slices): + s1, s2 = [False]*K1.D, [False]*K2.D s1[sl1], s2[sl2] = [True], [True] - slices += [s1 + s2] + slices += [s1+s2] + + newkernparts = [prod(k1, k2,tensor) for k1, k2 in itertools.product(K1.parts, K2.parts)] + + if tensor: + newkern = kern(K1.D + K2.D, newkernparts, slices) + else: + newkern = kern(K1.D, newkernparts, slices) - newkern = kern(K1.D, newkernparts, slices) newkern._follow_constrains(K1, K2) - - return newkern - - def prod_orthogonal(self, other): - """ - multiply two kernels. Both kernels are defined on separate spaces. - :param other: the other kernel to be added - :type other: GPy.kern - """ - K1 = self.copy() - K2 = other.copy() - - newkernparts = [prod_orthogonal(k1, k2) for k1, k2 in itertools.product(K1.parts, K2.parts)] - - slices = [] - for sl1, sl2 in itertools.product(K1.input_slices, K2.input_slices): - s1, s2 = [False] * K1.D, [False] * K2.D - s1[sl1], s2[sl2] = [True], [True] - slices += [s1 + s2] - - newkern = kern(K1.D + K2.D, newkernparts, slices) - newkern._follow_constrains(K1, K2) - return newkern def _follow_constrains(self, K1, K2): @@ -277,7 +252,7 @@ class kern(parameterised): which_parts = [True]*self.Nparts assert X.shape[1] == self.D target = np.zeros(X.shape[0]) - [p.Kdiag(X[:, i_s], target=target) for p, i_s in zip(self.parts, self.input_slices)] + [p.Kdiag(X[:, i_s], target=target) for p, i_s, part_on in zip(self.parts, self.input_slices, which_parts) if part_on] return target def dKdiag_dtheta(self, dL_dKdiag, X): @@ -469,9 +444,9 @@ class kern(parameterised): return target_mu, target_S - def plot(self, x=None, plot_limits=None, which_functions='all', resolution=None, *args, **kwargs): - if which_functions == 'all': - which_functions = [True] * self.Nparts + def plot(self, x=None, plot_limits=None, which_parts='all', resolution=None, *args, **kwargs): + if which_parts == 'all': + which_parts = [True] * self.Nparts if self.D == 1: if x is None: x = np.zeros((1, 1)) @@ -488,7 +463,7 @@ class kern(parameterised): raise ValueError, "Bad limits for plotting" Xnew = np.linspace(xmin, xmax, resolution or 201)[:, None] - Kx = self.K(Xnew, x, slices2=which_functions) + Kx = self.K(Xnew, x, which_parts) pb.plot(Xnew, Kx, *args, **kwargs) pb.xlim(xmin, xmax) pb.xlabel("x") @@ -514,7 +489,7 @@ class kern(parameterised): xg = np.linspace(xmin[0], xmax[0], resolution) yg = np.linspace(xmin[1], xmax[1], resolution) Xnew = np.vstack((xx.flatten(), yy.flatten())).T - Kx = self.K(Xnew, x, slices2=which_functions) + Kx = self.K(Xnew, x, which_parts) Kx = Kx.reshape(resolution, resolution).T pb.contour(xg, yg, Kx, vmin=Kx.min(), vmax=Kx.max(), cmap=pb.cm.jet, *args, **kwargs) pb.xlim(xmin[0], xmax[0]) diff --git a/GPy/kern/linear.py b/GPy/kern/linear.py index 396b1aec..af3e60ea 100644 --- a/GPy/kern/linear.py +++ b/GPy/kern/linear.py @@ -5,6 +5,7 @@ from kernpart import kernpart import numpy as np from ..util.linalg import tdot +from scipy import weave class linear(kernpart): """ @@ -171,33 +172,91 @@ class linear(kernpart): self._psi_computations(Z, mu, S) AZZA = self.ZA.T[:, None, :, None] * self.ZA[None, :, None, :] AZZA = AZZA + AZZA.swapaxes(1, 2) - target_S += (dL_dpsi2[:, :, :, None] * self.ZA[None, :, None, :] * self.ZA[None, None, :, :]).sum(1).sum(1) - dpsi2_dmu = (dL_dpsi2[:, :, :, None] * np.tensordot(mu, AZZA, (-1, 0))).sum(1).sum(1) - target_mu += dpsi2_dmu + AZZA_2 = AZZA/2. + #muAZZA = np.tensordot(mu,AZZA,(-1,0)) + #target_mu_dummy, target_S_dummy = np.zeros_like(target_mu), np.zeros_like(target_S) + #target_mu_dummy += (dL_dpsi2[:, :, :, None] * muAZZA).sum(1).sum(1) + #target_S_dummy += (dL_dpsi2[:, :, :, None] * self.ZA[None, :, None, :] * self.ZA[None, None, :, :]).sum(1).sum(1) + + #Using weave, we can exploiut the symmetry of this problem: + code = """ + int n, m, mm,q,qq; + double factor,tmp; + #pragma omp parallel for private(m,mm,q,qq,factor,tmp) + for(n=0;n + #include + """ + weave_options = {'headers' : [''], + 'extra_compile_args': ['-fopenmp -O3'], #-march=native'], + 'extra_link_args' : ['-lgomp']} + + N,M,Q = mu.shape[0],Z.shape[0],mu.shape[1] + weave.inline(code, support_code=support_code, libraries=['gomp'], + arg_names=['N','M','Q','mu','AZZA','AZZA_2','target_mu','target_S','dL_dpsi2'], + type_converters=weave.converters.blitz,**weave_options) + def dpsi2_dZ(self, dL_dpsi2, Z, mu, S, target): self._psi_computations(Z, mu, S) -# mu2_S = np.sum(self.mu2_S, 0) # Q, -# import ipdb;ipdb.set_trace() -# psi2_dZ_real = np.zeros((mu.shape[0], Z.shape[0], Z.shape[1])) -# for n in range(mu.shape[0]): -# for m in range(Z.shape[0]): -# tmp = self.variances * (tdot(self._mu[n:n + 1].T) + np.diag(S[n])) -# psi2_dZ_real[n, m, :] = np.dot(tmp, ( -# self._Z[m:m + 1] * self.variances).T).T -# tmp = self._Z[m:m + 1] * self.variances -# tmp = np.dot(tmp, (tdot(self._mu[n:n + 1].T) + np.diag(S[n]))) -# psi2_dZ_real[n, m, :] = tmp * self.variances -# for m_prime in range(Z.shape[0]): -# if m == m_prime: -# psi2_dZ_real[n, m, :] *= 2 -# prod = (dL_dpsi2[:, :, :, None] * np.eye(Z.shape[0])[None, :, :, None] * (self.ZAinner * self.variances).swapaxes(0, 1)[:, :, None, :]) -# psi2_dZ = prod.swapaxes(1, 2) + prod - psi2_dZ = dL_dpsi2[:, :, :, None] * self.variances * self.ZAinner[:, :, None, :] - target += psi2_dZ.sum(0).sum(0) -# import ipdb;ipdb.set_trace() -# psi2_dZ_old = (dL_dpsi2[:, :, :, None] * (self.mu2_S[:, None, None, :] * (Z * np.square(self.variances)[None, :])[None, None, :, :])).sum(0).sum(1) -# target += (dL_dpsi2[:, :, :, None] * psi2_dZ_real[:, :, None, :]).sum(0).sum(0) * 2 # (self.variances * np.dot(self.inner, self.ZA.T)).sum(1) + #psi2_dZ = dL_dpsi2[:, :, :, None] * self.variances * self.ZAinner[:, :, None, :] + #dummy_target = np.zeros_like(target) + #dummy_target += psi2_dZ.sum(0).sum(0) + + AZA = self.variances*self.ZAinner + code=""" + int n,m,mm,q; + #pragma omp parallel for private(n,mm,q) + for(m=0;m + #include + """ + weave_options = {'headers' : [''], + 'extra_compile_args': ['-fopenmp -O3'], #-march=native'], + 'extra_link_args' : ['-lgomp']} + + N,M,Q = mu.shape[0],Z.shape[0],mu.shape[1] + weave.inline(code, support_code=support_code, libraries=['gomp'], + arg_names=['N','M','Q','AZA','target','dL_dpsi2'], + type_converters=weave.converters.blitz,**weave_options) + + + + #---------------------------------------# # Precomputations # diff --git a/GPy/kern/prod.py b/GPy/kern/prod.py index c16d6034..f61906bb 100644 --- a/GPy/kern/prod.py +++ b/GPy/kern/prod.py @@ -4,108 +4,108 @@ from kernpart import kernpart import numpy as np import hashlib -#from scipy import integrate # This may not be necessary (Nicolas, 20th Feb) class prod(kernpart): """ - Computes the product of 2 kernels that are defined on the same space + Computes the product of 2 kernels :param k1, k2: the kernels to multiply :type k1, k2: kernpart + :param tensor: The kernels are either multiply as functions defined on the same input space (default) or on the product of the input spaces + :type tensor: Boolean :rtype: kernel object """ - def __init__(self,k1,k2): - assert k1.D == k2.D, "Error: The input spaces of the kernels to multiply must have the same dimension" - self.D = k1.D + def __init__(self,k1,k2,tensor=False): self.Nparam = k1.Nparam + k2.Nparam self.name = k1.name + '' + k2.name self.k1 = k1 self.k2 = k2 + if tensor: + self.D = k1.D + k2.D + self.slice1 = slice(0,self.k1.D) + self.slice2 = slice(self.k1.D,self.k1.D+self.k2.D) + else: + assert k1.D == k2.D, "Error: The input spaces of the kernels to sum don't have the same dimension." + self.D = k1.D + self.slice1 = slice(0,self.D) + self.slice2 = slice(0,self.D) + + self._X, self._X2, self._params = np.empty(shape=(3,1)) self._set_params(np.hstack((k1._get_params(),k2._get_params()))) def _get_params(self): """return the value of the parameters.""" - return self.params + return np.hstack((self.k1._get_params(), self.k2._get_params())) def _set_params(self,x): """set the value of the parameters.""" self.k1._set_params(x[:self.k1.Nparam]) self.k2._set_params(x[self.k1.Nparam:]) - self.params = x def _get_param_names(self): """return parameter names.""" return [self.k1.name + '_' + param_name for param_name in self.k1._get_param_names()] + [self.k2.name + '_' + param_name for param_name in self.k2._get_param_names()] def K(self,X,X2,target): - """Compute the covariance matrix between X and X2.""" - if X2 is None: - target1 = np.zeros((X.shape[0],X2.shape[0])) - target2 = np.zeros((X.shape[0],X2.shape[0])) - else: - target1 = np.zeros((X.shape[0],X.shape[0])) - target2 = np.zeros((X.shape[0],X.shape[0])) - self.k1.K(X,X2,target1) - self.k2.K(X,X2,target2) - target += target1 * target2 - - def Kdiag(self,X,target): - """Compute the diagonal of the covariance matrix associated to X.""" - target1 = np.zeros((X.shape[0],)) - target2 = np.zeros((X.shape[0],)) - self.k1.Kdiag(X,target1) - self.k2.Kdiag(X,target2) - target += target1 * target2 + self._K_computations(X,X2) + target += self._K1 * self._K2 def dK_dtheta(self,dL_dK,X,X2,target): """derivative of the covariance matrix with respect to the parameters.""" - if X2 is None: X2 = X - K1 = np.zeros((X.shape[0],X2.shape[0])) - K2 = np.zeros((X.shape[0],X2.shape[0])) - self.k1.K(X,X2,K1) - self.k2.K(X,X2,K2) + self._K_computations(X,X2) + if X2 is None: + self.k1.dK_dtheta(dL_dK*self._K2, X[:,self.slice1], None, target[:self.k1.Nparam]) + self.k2.dK_dtheta(dL_dK*self._K1, X[:,self.slice2], None, target[self.k1.Nparam:]) + else: + self.k1.dK_dtheta(dL_dK*self._K2, X[:,self.slice1], X2[:,self.slice1], target[:self.k1.Nparam]) + self.k2.dK_dtheta(dL_dK*self._K1, X[:,self.slice2], X2[:,self.slice2], target[self.k1.Nparam:]) - k1_target = np.zeros(self.k1.Nparam) - k2_target = np.zeros(self.k2.Nparam) - self.k1.dK_dtheta(dL_dK*K2, X, X2, k1_target) - self.k2.dK_dtheta(dL_dK*K1, X, X2, k2_target) + def Kdiag(self,X,target): + """Compute the diagonal of the covariance matrix associated to X.""" + target1 = np.zeros(X.shape[0]) + target2 = np.zeros(X.shape[0]) + self.k1.Kdiag(X[:,self.slice1],target1) + self.k2.Kdiag(X[:,self.slice2],target2) + target += target1 * target2 - target[:self.k1.Nparam] += k1_target - target[self.k1.Nparam:] += k2_target + def dKdiag_dtheta(self,dL_dKdiag,X,target): + K1 = np.zeros(X.shape[0]) + K2 = np.zeros(X.shape[0]) + self.k1.Kdiag(X[:,self.slice1],K1) + self.k2.Kdiag(X[:,self.slice2],K2) + self.k1.dKdiag_dtheta(dL_dKdiag*K2,X[:,self.slice1],target[:self.k1.Nparam]) + self.k2.dKdiag_dtheta(dL_dKdiag*K1,X[:,self.slice2],target[self.k1.Nparam:]) def dK_dX(self,dL_dK,X,X2,target): """derivative of the covariance matrix with respect to X.""" - if X2 is None: X2 = X - K1 = np.zeros((X.shape[0],X2.shape[0])) - K2 = np.zeros((X.shape[0],X2.shape[0])) - self.k1.K(X,X2,K1) - self.k2.K(X,X2,K2) + self._K_computations(X,X2) + self.k1.dK_dX(dL_dK*self._K2, X[:,self.slice1], X2[:,self.slice1], target) + self.k2.dK_dX(dL_dK*self._K1, X[:,self.slice2], X2[:,self.slice2], target) - self.k1.dK_dX(dL_dK*K2, X, X2, target) - self.k2.dK_dX(dL_dK*K1, X, X2, target) + def dKdiag_dX(self, dL_dKdiag, X, target): + K1 = np.zeros(X.shape[0]) + K2 = np.zeros(X.shape[0]) + self.k1.Kdiag(X[:,self.slice1],K1) + self.k2.Kdiag(X[:,self.slice2],K2) - def dKdiag_dX(self,dL_dKdiag,X,target): - target1 = np.zeros((X.shape[0],)) - target2 = np.zeros((X.shape[0],)) - self.k1.Kdiag(X,target1) - self.k2.Kdiag(X,target2) + self.k1.dK_dX(dL_dKdiag*K2, X[:,self.slice1], target) + self.k2.dK_dX(dL_dKdiag*K1, X[:,self.slice2], target) - self.k1.dKdiag_dX(dL_dKdiag*target2, X, target) - self.k2.dKdiag_dX(dL_dKdiag*target1, X, target) - - def dKdiag_dtheta(self,dL_dKdiag,X,target): - """Compute the diagonal of the covariance matrix associated to X.""" - target1 = np.zeros((X.shape[0],)) - target2 = np.zeros((X.shape[0],)) - self.k1.Kdiag(X,target1) - self.k2.Kdiag(X,target2) - - k1_target = np.zeros(self.k1.Nparam) - k2_target = np.zeros(self.k2.Nparam) - self.k1.dKdiag_dtheta(dL_dKdiag*target2, X, k1_target) - self.k2.dKdiag_dtheta(dL_dKdiag*target1, X, k2_target) - - target[:self.k1.Nparam] += k1_target - target[self.k1.Nparam:] += k2_target + def _K_computations(self,X,X2): + if not (np.array_equal(X,self._X) and np.array_equal(X2,self._X2) and np.array_equal(self._params , self._get_params())): + self._X = X.copy() + self._params == self._get_params().copy() + if X2 is None: + self._X2 = None + self._K1 = np.zeros((X.shape[0],X.shape[0])) + self._K2 = np.zeros((X.shape[0],X.shape[0])) + self.k1.K(X[:,self.slice1],None,self._K1) + self.k2.K(X[:,self.slice2],None,self._K2) + else: + self._X2 = X2.copy() + self._K1 = np.zeros((X.shape[0],X2.shape[0])) + self._K2 = np.zeros((X.shape[0],X2.shape[0])) + self.k1.K(X[:,self.slice1],X2[:,self.slice1],self._K1) + self.k2.K(X[:,self.slice2],X2[:,self.slice2],self._K2) diff --git a/GPy/likelihoods/EP.py b/GPy/likelihoods/EP.py index 8307b6b4..ab01f114 100644 --- a/GPy/likelihoods/EP.py +++ b/GPy/likelihoods/EP.py @@ -1,6 +1,6 @@ import numpy as np from scipy import stats, linalg -from ..util.linalg import pdinv,mdot,jitchol +from ..util.linalg import pdinv,mdot,jitchol,DSYR from likelihood import likelihood class EP(likelihood): @@ -32,6 +32,7 @@ class EP(likelihood): self.precision = np.ones(self.N)[:,None] self.Z = 0 self.YYT = None + self.V = self.precision * self.Y def restart(self): self.tau_tilde = np.zeros(self.N) @@ -41,6 +42,7 @@ class EP(likelihood): self.precision = np.ones(self.N)[:,None] self.Z = 0 self.YYT = None + self.V = self.precision * self.Y def predictive_values(self,mu,var,full_cov): if full_cov: @@ -67,6 +69,7 @@ class EP(likelihood): 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 def fit_full(self,K): """ @@ -110,11 +113,12 @@ class EP(likelihood): #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] = self.tau_tilde[i] + Delta_tau - self.v_tilde[i] = self.v_tilde[i] + Delta_v + self.tau_tilde[i] += Delta_tau + self.v_tilde[i] += Delta_v #Posterior distribution parameters update - si=Sigma[:,i].reshape(self.N,1) - Sigma = Sigma - Delta_tau/(1.+ Delta_tau*Sigma[i,i])*np.dot(si,si.T) + DSYR(Sigma,Sigma[:,i].copy(), -float(Delta_tau/(1.+ Delta_tau*Sigma[i,i]))) + #si=Sigma[:,i:i+1] + #Sigma -= Delta_tau/(1.+ Delta_tau*Sigma[i,i])*np.dot(si,si.T)#DSYR mu = np.dot(Sigma,self.v_tilde) self.iterations += 1 #Sigma recomptutation with Cholesky decompositon @@ -196,9 +200,9 @@ class EP(likelihood): self.tau_tilde[i] = self.tau_tilde[i] + Delta_tau self.v_tilde[i] = self.v_tilde[i] + Delta_v #Posterior distribution parameters update - #LLT = LLT + np.outer(Kmn[:,i],Kmn[:,i])*Delta_tau - #L = jitchol(LLT) - cholupdate(L,Kmn[:,i]*np.sqrt(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 = linalg.lapack.flapack.dtrtrs(L,Kmn,lower=1) Sigma_diag = np.sum(V*V,-2) si = np.sum(V.T*V[:,i],-1) @@ -251,6 +255,7 @@ class EP(likelihood): R = R0.copy() Diag = Diag0.copy() Sigma_diag = Knn_diag + RPT0 = np.dot(R0,P0.T) """ Initial values - Cavity distribution parameters: @@ -306,13 +311,7 @@ class EP(likelihood): Iplus_Dprod_i = 1./(1.+ Diag0 * self.tau_tilde) Diag = Diag0 * Iplus_Dprod_i P = Iplus_Dprod_i[:,None] * P0 - - #Diag = Diag0/(1.+ Diag0 * self.tau_tilde) - #P = (Diag / Diag0)[:,None] * P0 - RPT0 = np.dot(R0,P0.T) L = jitchol(np.eye(M) + np.dot(RPT0,((1. - Iplus_Dprod_i)/Diag0)[:,None]*RPT0.T)) - #L = jitchol(np.eye(M) + np.dot(RPT0,(1./Diag0 - Iplus_Dprod_i/Diag0)[:,None]*RPT0.T)) - #L = jitchol(np.eye(M) + np.dot(RPT0,(1./Diag0 - Diag/(Diag0**2))[:,None]*RPT0.T)) R,info = linalg.lapack.flapack.dtrtrs(L,R0,lower=1) RPT = np.dot(R,P.T) Sigma_diag = Diag + np.sum(RPT.T*RPT.T,-1) diff --git a/GPy/likelihoods/Gaussian.py b/GPy/likelihoods/Gaussian.py index 23ab216e..2dcbb2dc 100644 --- a/GPy/likelihoods/Gaussian.py +++ b/GPy/likelihoods/Gaussian.py @@ -11,33 +11,34 @@ class Gaussian(likelihood): :param normalize: whether to normalize the data before computing (predictions will be in original scales) :type normalize: False|True """ - def __init__(self,data,variance=1.,normalize=False): + def __init__(self, data, variance=1., normalize=False): self.is_heteroscedastic = False self.Nparams = 1 - self.Z = 0. # a correction factor which accounts for the approximation made + self.Z = 0. # a correction factor which accounts for the approximation made N, self.D = data.shape - #normalization + # normalization if normalize: - self._bias = data.mean(0)[None,:] - self._scale = data.std(0)[None,:] - # Don't scale outputs which have zero variance to zero. - self._scale[np.nonzero(self._scale==0.)] = 1.0e-3 + self._bias = data.mean(0)[None, :] + self._scale = data.std(0)[None, :] + # Don't scale outputs which have zero variance to zero. + self._scale[np.nonzero(self._scale == 0.)] = 1.0e-3 else: - self._bias = np.zeros((1,self.D)) - self._scale = np.ones((1,self.D)) + self._bias = np.zeros((1, self.D)) + self._scale = np.ones((1, self.D)) self.set_data(data) + self._variance = np.asarray(variance) + 1. self._set_params(np.asarray(variance)) - def set_data(self,data): + def set_data(self, data): self.data = data - self.N,D = data.shape + self.N, D = data.shape assert D == self.D - self.Y = (self.data - self._bias)/self._scale + self.Y = (self.data - self._bias) / self._scale if D > self.N: - self.YYT = np.dot(self.Y,self.Y.T) + self.YYT = np.dot(self.Y, self.Y.T) self.trYYT = np.trace(self.YYT) else: self.YYT = None @@ -49,27 +50,30 @@ class Gaussian(likelihood): def _get_param_names(self): return ["noise_variance"] - def _set_params(self,x): - self._variance = float(x) - self.covariance_matrix = np.eye(self.N)*self._variance - self.precision = 1./self._variance + def _set_params(self, x): + x = float(x) + if self._variance != x: + self._variance = x + self.covariance_matrix = np.eye(self.N) * self._variance + self.precision = 1. / self._variance + self.V = (self.precision) * self.Y - def predictive_values(self,mu,var, full_cov): + def predictive_values(self, mu, var, full_cov): """ Un-normalize the prediction and add the likelihood variance, then return the 5%, 95% interval """ - mean = mu*self._scale + self._bias + mean = mu * self._scale + self._bias if full_cov: - if self.D >1: + if self.D > 1: raise NotImplementedError, "TODO" - #Note. for D>1, we need to re-normalise all the outputs independently. + # Note. for D>1, we need to re-normalise all the outputs independently. # This will mess up computations of diag(true_var), below. - #note that the upper, lower quantiles should be the same shape as mean - true_var = (var + np.eye(var.shape[0])*self._variance)*self._scale**2 + # note that the upper, lower quantiles should be the same shape as mean + true_var = (var + np.eye(var.shape[0]) * self._variance) * self._scale ** 2 _5pc = mean - 2.*np.sqrt(np.diag(true_var)) _95pc = mean + 2.*np.sqrt(np.diag(true_var)) else: - true_var = (var + self._variance)*self._scale**2 + true_var = (var + self._variance) * self._scale ** 2 _5pc = mean - 2.*np.sqrt(true_var) _95pc = mean + 2.*np.sqrt(true_var) return mean, true_var, _5pc, _95pc @@ -80,5 +84,5 @@ class Gaussian(likelihood): """ pass - def _gradients(self,partial): + def _gradients(self, partial): return np.sum(partial) diff --git a/GPy/likelihoods/likelihood.py b/GPy/likelihoods/likelihood.py index 8b432142..d073ba6e 100644 --- a/GPy/likelihoods/likelihood.py +++ b/GPy/likelihoods/likelihood.py @@ -16,6 +16,7 @@ class likelihood: self.is_heteroscedastic : enables significant computational savings in GP self.precision : a scalar or vector representation of the effective target precision self.YYT : (optional) = np.dot(self.Y, self.Y.T) enables computational savings for D>N + self.V : self.precision * self.Y """ def __init__(self,data): raise ValueError, "this class is not to be instantiated" diff --git a/GPy/likelihoods/likelihood_functions.py b/GPy/likelihoods/likelihood_functions.py index 1a9dac75..0d194c01 100644 --- a/GPy/likelihoods/likelihood_functions.py +++ b/GPy/likelihoods/likelihood_functions.py @@ -7,8 +7,7 @@ import scipy as sp import pylab as pb from ..util.plot import gpplot from scipy.special import gammaln, gamma -#from GPy.likelihoods.likelihood_functions import likelihood_function - +from ..util.univariate_Gaussian import std_norm_pdf,std_norm_cdf class likelihood_function: """ @@ -49,11 +48,11 @@ class probit(likelihood_function): :param tau_i: precision of the cavity distribution (float) :param v_i: mean/variance of the cavity distribution (float) """ - if data_i == 0: data_i = -1 #NOTE Binary classification algorithm works better with classes {-1,1}, 1D-plotting works better with classes {0,1}. + #if data_i == 0: data_i = -1 #NOTE Binary classification algorithm works better with classes {-1,1}, 1D-plotting works better with classes {0,1}. # TODO: some version of assert z = data_i*v_i/np.sqrt(tau_i**2 + tau_i) - Z_hat = stats.norm.cdf(z) - phi = stats.norm.pdf(z) + Z_hat = std_norm_cdf(z) + phi = std_norm_pdf(z) mu_hat = v_i/tau_i + data_i*phi/(Z_hat*np.sqrt(tau_i**2 + tau_i)) sigma2_hat = 1./tau_i - (phi/((tau_i**2+tau_i)*Z_hat))*(z+phi/Z_hat) return Z_hat, mu_hat, sigma2_hat diff --git a/GPy/models/Bayesian_GPLVM.py b/GPy/models/Bayesian_GPLVM.py index fc7e4ba9..f2393df8 100644 --- a/GPy/models/Bayesian_GPLVM.py +++ b/GPy/models/Bayesian_GPLVM.py @@ -54,6 +54,7 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): self._savedgradients = [] self._savederrors = [] self._savedpsiKmm = [] + self._savedABCD = [] sparse_GP.__init__(self, X, Gaussian(Y), kernel, Z=Z, X_variance=X_variance, **kwargs) @@ -135,6 +136,19 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): self._savedparams.append([self.f_call, self._get_params()]) self._savedgradients.append([self.f_call, self._log_likelihood_gradients()]) self._savedpsiKmm.append([self.f_call, [self.Kmm, self.dL_dKmm]]) +# sf2 = self.scale_factor ** 2 + if self.likelihood.is_heteroscedastic: + A = -0.5 * self.N * self.D * np.log(2.*np.pi) + 0.5 * np.sum(np.log(self.likelihood.precision)) - 0.5 * np.sum(self.V * self.likelihood.Y) +# B = -0.5 * self.D * (np.sum(self.likelihood.precision.flatten() * self.psi0) - np.trace(self.A) * sf2) + B = -0.5 * self.D * (np.sum(self.likelihood.precision.flatten() * self.psi0) - np.trace(self.A)) + else: + A = -0.5 * self.N * self.D * (np.log(2.*np.pi) + np.log(self.likelihood._variance)) - 0.5 * self.likelihood.precision * self.likelihood.trYYT +# B = -0.5 * self.D * (np.sum(self.likelihood.precision * self.psi0) - np.trace(self.A) * sf2) + B = -0.5 * self.D * (np.sum(self.likelihood.precision * self.psi0) - np.trace(self.A)) + C = -self.D * (np.sum(np.log(np.diag(self.LB)))) # + 0.5 * self.M * np.log(sf2)) + D = 0.5 * np.sum(np.square(self._LBi_Lmi_psi1V)) + self._savedABCD.append([self.f_call, A, B, C, D]) + # print "\nkl:", kl, "ll:", ll return ll - kl @@ -169,7 +183,7 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): ax.plot(self.Z[:, input_1], self.Z[:, input_2], '^w') return ax - def plot_X_1d(self, fig=None, axes=None, fig_num="MRD X 1d", colors=None): + def plot_X_1d(self, fig=None, axes=None, fig_num="LVM mu S 1d", colors=None): """ Plot latent space X in 1D: @@ -196,7 +210,7 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): else: ax = axes[i] ax.plot(self.X, c='k', alpha=.3) - plots.extend(ax.plot(self.X.T[i], c=colors.next(), label=r"$\mathbf{{X_{}}}$".format(i))) + plots.extend(ax.plot(self.X.T[i], c=colors.next(), label=r"$\mathbf{{X_{{{}}}}}$".format(i))) ax.fill_between(np.arange(self.X.shape[0]), self.X.T[i] - 2 * np.sqrt(self.X_variance.T[i]), self.X.T[i] + 2 * np.sqrt(self.X_variance.T[i]), @@ -251,6 +265,7 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): gradient_dict = dict(self._savedgradients) kmm_dict = dict(self._savedpsiKmm) iters = np.array(param_dict.keys()) + ABCD_dict = np.array(self._savedABCD) self.showing = 0 # ax2 = pylab.subplot2grid(splotshape, (1, 0), 2, 4) @@ -281,14 +296,26 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): ha='center', va='center') figs[-1].canvas.draw() figs[-1].tight_layout(rect=(.15, 0, 1, .86)) +# figs.append(pylab.figure("BGPLVM DEBUG Kmm", figsize=(12, 6))) +# fig = figs[-1] +# ax6 = fig.add_subplot(121) +# ax6.text(.5, .5, r"${\mathbf{K}_{mm}}$", color='magenta', alpha=.5, transform=ax6.transAxes, +# ha='center', va='center') +# ax7 = fig.add_subplot(122) +# ax7.text(.5, .5, r"${\frac{dL}{dK_{mm}}}$", color='magenta', alpha=.5, transform=ax7.transAxes, +# ha='center', va='center') figs.append(pylab.figure("BGPLVM DEBUG Kmm", figsize=(12, 6))) fig = figs[-1] - ax6 = fig.add_subplot(121) - ax6.text(.5, .5, r"${\mathbf{K}_{mm}}$", color='magenta', alpha=.5, transform=ax6.transAxes, - ha='center', va='center') - ax7 = fig.add_subplot(122) - ax7.text(.5, .5, r"${\frac{dL}{dK_{mm}}}$", color='magenta', alpha=.5, transform=ax7.transAxes, + ax8 = fig.add_subplot(121) + ax8.text(.5, .5, r"${\mathbf{A,B,C,D}}$", color='k', alpha=.5, transform=ax8.transAxes, ha='center', va='center') + ax8.plot(ABCD_dict[:, 0], ABCD_dict[:, 1], label='A') + ax8.plot(ABCD_dict[:, 0], ABCD_dict[:, 2], label='B') + ax8.plot(ABCD_dict[:, 0], ABCD_dict[:, 3], label='C') + ax8.plot(ABCD_dict[:, 0], ABCD_dict[:, 4], label='D') + ax8.legend() + figs[-1].canvas.draw() + figs[-1].tight_layout(rect=(.15, 0, 1, .86)) X, S, Z, theta = self._debug_filter_params(param_dict[self.showing]) Xg, Sg, Zg, thetag = self._debug_filter_params(gradient_dict[self.showing]) @@ -330,16 +357,16 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): ax5.set_xticks(np.arange(len(theta))) ax5.set_xticklabels(self._get_param_names()[-len(theta):], rotation=17) - imkmm = ax6.imshow(kmm_dict[self.showing][0]) - from mpl_toolkits.axes_grid1 import make_axes_locatable - divider = make_axes_locatable(ax6) - caxkmm = divider.append_axes("right", "5%", pad="1%") - cbarkmm = pylab.colorbar(imkmm, cax=caxkmm) - - imkmmdl = ax7.imshow(kmm_dict[self.showing][1]) - divider = make_axes_locatable(ax7) - caxkmmdl = divider.append_axes("right", "5%", pad="1%") - cbarkmmdl = pylab.colorbar(imkmmdl, cax=caxkmmdl) +# imkmm = ax6.imshow(kmm_dict[self.showing][0]) +# from mpl_toolkits.axes_grid1 import make_axes_locatable +# divider = make_axes_locatable(ax6) +# caxkmm = divider.append_axes("right", "5%", pad="1%") +# cbarkmm = pylab.colorbar(imkmm, cax=caxkmm) +# +# imkmmdl = ax7.imshow(kmm_dict[self.showing][1]) +# divider = make_axes_locatable(ax7) +# caxkmmdl = divider.append_axes("right", "5%", pad="1%") +# cbarkmmdl = pylab.colorbar(imkmmdl, cax=caxkmmdl) # Qleg = ax1.legend(Xlatentplts, [r"$Q_{}$".format(i + 1) for i in range(self.Q)], # loc=3, ncol=self.Q, bbox_to_anchor=(0, 1.15, 1, 1.15), @@ -420,13 +447,13 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): thetagrads.set_offsets(np.array([xtheta.ravel(), theta.ravel()]).T) thetagrads.set_UVC(Utheta, thetag) - imkmm.set_data(kmm_dict[self.showing][0]) - imkmm.autoscale() - cbarkmm.update_normal(imkmm) - - imkmmdl.set_data(kmm_dict[self.showing][1]) - imkmmdl.autoscale() - cbarkmmdl.update_normal(imkmmdl) +# imkmm.set_data(kmm_dict[self.showing][0]) +# imkmm.autoscale() +# cbarkmm.update_normal(imkmm) +# +# imkmmdl.set_data(kmm_dict[self.showing][1]) +# imkmmdl.autoscale() +# cbarkmmdl.update_normal(imkmmdl) ax2.relim() # ax3.relim() @@ -452,4 +479,4 @@ class Bayesian_GPLVM(sparse_GP, GPLVM): cidp = figs[0].canvas.mpl_connect('button_press_event', onclick) cidd = figs[0].canvas.mpl_connect('motion_notify_event', motion) - return ax1, ax2, ax3, ax4, ax5, ax6, ax7 + return ax1, ax2, ax3, ax4, ax5 # , ax6, ax7 diff --git a/GPy/models/FITC.py b/GPy/models/FITC.py new file mode 100644 index 00000000..8006e83a --- /dev/null +++ b/GPy/models/FITC.py @@ -0,0 +1,314 @@ +# Copyright (c) 2012, GPy authors (see AUTHORS.txt). +# Licensed under the BSD 3-clause license (see LICENSE.txt) + +import numpy as np +import pylab as pb +from ..util.linalg import mdot, jitchol, tdot, symmetrify,pdinv +#from ..util.linalg import mdot, jitchol, chol_inv, pdinv, trace_dot +from ..util.plot import gpplot +from .. import kern +from scipy import stats, linalg +from sparse_GP import sparse_GP + +def backsub_both_sides(L,X): + """ Return L^-T * X * L^-1, assumuing X is symmetrical and L is lower cholesky""" + tmp,_ = linalg.lapack.flapack.dtrtrs(L,np.asfortranarray(X),lower=1,trans=1) + return linalg.lapack.flapack.dtrtrs(L,np.asfortranarray(tmp.T),lower=1,trans=1)[0].T + +class FITC(sparse_GP): + + def update_likelihood_approximation(self): + """ + Approximates a non-gaussian likelihood using Expectation Propagation + + For a Gaussian (or direct: TODO) likelihood, no iteration is required: + this function does nothing + + Diag(Knn - Qnn) is added to the noise term to use the tools already implemented in sparse_GP. + The true precison is now 'true_precision' not 'precision'. + """ + if self.has_uncertain_inputs: + raise NotImplementedError, "FITC approximation not implemented for uncertain inputs" + else: + self.likelihood.fit_FITC(self.Kmm,self.psi1,self.psi0) + self._set_params(self._get_params()) # update the GP + + #@profile + def _computations(self): + + #factor Kmm + self.Lm = jitchol(self.Kmm) + self.Lmi,info = linalg.lapack.flapack.dtrtrs(self.Lm,np.eye(self.M),lower=1) + Lmipsi1 = np.dot(self.Lmi,self.psi1) + self.Qnn = np.dot(Lmipsi1.T,Lmipsi1).copy() + self.Diag0 = self.psi0 - np.diag(self.Qnn) + self.beta_star = self.likelihood.precision/(1. + self.likelihood.precision*self.Diag0[:,None]) #Includes Diag0 in the precision + self.V_star = self.beta_star * self.likelihood.Y + + # The rather complex computations of self.A + if self.has_uncertain_inputs: + raise NotImplementedError + else: + if self.likelihood.is_heteroscedastic: + assert self.likelihood.D == 1 + tmp = self.psi1 * (np.sqrt(self.beta_star.flatten().reshape(1, self.N))) + tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(tmp), lower=1) + self.A = tdot(tmp) + + # factor B + self.B = np.eye(self.M) + self.A + self.LB = jitchol(self.B) + self.LBi,info = linalg.lapack.flapack.dtrtrs(self.LB,np.eye(self.M),lower=1) + self.psi1V = np.dot(self.psi1, self.V_star) + + # back substutue C into psi1V + tmp, info1 = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(self.psi1V), lower=1, trans=0) + self._LBi_Lmi_psi1V, _ = linalg.lapack.flapack.dtrtrs(self.LB, np.asfortranarray(tmp), lower=1, trans=0) + + Kmmipsi1 = np.dot(self.Lmi.T,Lmipsi1) + b_psi1_Ki = self.beta_star * Kmmipsi1.T + Ki_pbp_Ki = np.dot(Kmmipsi1,b_psi1_Ki) + + Kmmi = np.dot(self.Lmi.T,self.Lmi) + LBiLmi = np.dot(self.LBi,self.Lmi) + LBL_inv = np.dot(LBiLmi.T,LBiLmi) + VVT = np.outer(self.V_star,self.V_star) + VV_p_Ki = np.dot(VVT,Kmmipsi1.T) + Ki_pVVp_Ki = np.dot(Kmmipsi1,VV_p_Ki) + psi1beta = self.psi1*self.beta_star.T + H = self.Kmm + mdot(self.psi1,self.beta_star*self.psi1.T) + Hi, LH, LHi, logdetH = pdinv(H) + betapsi1TLmiLBi = np.dot(psi1beta.T,LBiLmi.T) + alpha = np.array([np.dot(a.T,a) for a in betapsi1TLmiLBi])[:,None] + gamma_1 = mdot(VVT,self.psi1.T,Hi) + pHip = mdot(self.psi1.T,Hi,self.psi1) + gamma_2 = mdot(self.beta_star*pHip,self.V_star) + gamma_3 = self.V_star * mdot(self.V_star.T,pHip*self.beta_star).T + + + + dL_dpsi0 = -0.5 * self.beta_star#dA_dpsi0 + dL_dpsi0 += .5 *alpha #dC_dpsi0 + dL_dpsi0 += 0.5*mdot(self.beta_star*pHip,self.V_star)**2 - self.V_star * mdot(self.V_star.T,pHip*self.beta_star).T #dD_dpsi0 + + dA_dpsi1 = b_psi1_Ki + dC_dpsi1 = -np.dot(psi1beta.T,LBL_inv) + dD_dpsi1 = gamma_1 + dD_dpsi1 += -mdot(psi1beta.T,Hi,self.psi1,gamma_1) + + #dL_dpsi1 = b_psi1_Ki #dA_dpsi1 + #dL_dpsi1 += -np.dot(psi1beta.T,LBL_inv) #dC_dpsi1 + #dL_dpsi1 += gamma_1 - mdot(psi1beta.T,Hi,self.psi1,gamma_1) #dD_dpsi1 + + + dL_dKmm = -0.5 * np.dot(Kmmipsi1,b_psi1_Ki) #dA_dKmm + dL_dKmm += -.5*Kmmi + .5*LBL_inv + mdot(LBL_inv,psi1beta,Kmmipsi1.T) #dC_dKmm + dL_dKmm += -.5 * mdot(Hi,self.psi1,gamma_1) #dD_dKmm + + dA_dpsi0 = .5 * self.V_star**2 + dA_dpsi0_theta = self.kern.dKdiag_dtheta(dA_dpsi0,X=self.X) + + + dA_dpsi1_theta = 0 + dA_dpsi1_X = 0 + dA_dKmm_theta = 0 + dA_dKmm_X = 0 + _dC_dpsi1_dtheta = 0 + _dC_dpsi1_dX = 0 + _dC_dKmm_dtheta = 0 + _dC_dKmm_dX = 0 + _dD_dpsi1_dtheta_1 = 0 + _dD_dpsi1_dX_1 = 0 + _dD_dKmm_dtheta_1 = 0 + _dD_dKmm_dX_1 = 0 + _dD_dpsi1_dtheta_2 = 0 + _dD_dpsi1_dX_2 = 0 + _dD_dKmm_dtheta_2 = 0 + _dD_dKmm_dX_2 = 0 + + + for psi1_n,V_n,X_n,alpha_n,gamma_n,gamma_k in zip(self.psi1.T,self.V_star,self.X,alpha,gamma_2,gamma_3): + + psin_K = np.dot(psi1_n[None,:],Kmmi) + + _dA_dpsi1 = -V_n**2 * np.dot(psi1_n[None,:],Kmmi) + _dC_dpsi1 = - alpha_n * np.dot(psi1_n[None,:],Kmmi) + _dD_dpsi1_1 = - gamma_n**2 * np.dot(psi1_n[None,:],Kmmi) + _dD_dpsi1_2 = 2. * gamma_k * np.dot(psi1_n[None,:],Kmmi) + + _dA_dKmm = .5*V_n**2 * np.dot(psin_K.T,psin_K) + _dC_dKmm = .5 * alpha_n * np.dot(psin_K.T,psin_K) + _dD_dKmm_1 = .5*gamma_n**2 * np.dot(psin_K.T,psin_K) + _dD_dKmm_2 = - gamma_n * np.dot(psin_K.T,psin_K) + + _dKmm = .5*V_n**2 * np.dot(psin_K.T,psin_K) #Diag_dA_dKmm + _dKmm += .5 * alpha_n * np.dot(psin_K.T,psin_K) #Diag_dC_dKmm + _dKmm += .5*gamma_n**2 * np.dot(psin_K.T,psin_K) - gamma_n * np.dot(psin_K.T,psin_K) #Diag_dD_dKmm + _dKmm_dtheta = self.kern.dK_dtheta(_dKmm,self.Z) + + + + dA_dpsi1_theta += self.kern.dK_dtheta(_dA_dpsi1,X_n[None,:],self.Z) + _dC_dpsi1_dtheta += self.kern.dK_dtheta(_dC_dpsi1,X_n[None,:],self.Z) + _dD_dpsi1_dtheta_1 += self.kern.dK_dtheta(_dD_dpsi1_1,X_n[None,:],self.Z) + _dD_dpsi1_dtheta_2 += self.kern.dK_dtheta(_dD_dpsi1_2,X_n[None,:],self.Z) + + dA_dKmm_theta += self.kern.dK_dtheta(_dA_dKmm,self.Z) + _dC_dKmm_dtheta += self.kern.dK_dtheta(_dC_dKmm,self.Z) + _dD_dKmm_dtheta_1 += self.kern.dK_dtheta(_dD_dKmm_1,self.Z) + _dD_dKmm_dtheta_2 += self.kern.dK_dtheta(_dD_dKmm_2,self.Z) + + dA_dpsi1_X += self.kern.dK_dX(_dA_dpsi1.T,self.Z,X_n[None,:]) + _dC_dpsi1_dX += self.kern.dK_dX(_dC_dpsi1.T,self.Z,X_n[None,:]) + _dD_dpsi1_dX_1 += self.kern.dK_dX(_dD_dpsi1_1.T,self.Z,X_n[None,:]) + _dD_dpsi1_dX_2 += self.kern.dK_dX(_dD_dpsi1_2.T,self.Z,X_n[None,:]) + + dA_dKmm_X += 2.*self.kern.dK_dX(_dA_dKmm,self.Z) + _dC_dKmm_dX += 2.*self.kern.dK_dX(_dC_dKmm,self.Z) + _dD_dKmm_dX_1 += 2.*self.kern.dK_dX(_dD_dKmm_1,self.Z) + _dD_dKmm_dX_2 += 2.*self.kern.dK_dX(_dD_dKmm_2,self.Z) + + + + + + self._dL_dtheta = self.kern.dKdiag_dtheta(dL_dpsi0,self.X) + self._dL_dtheta += self.kern.dK_dtheta(dA_dpsi1 + dC_dpsi1 + dD_dpsi1,self.X,self.Z) + self._dL_dtheta += self.kern.dK_dtheta(dL_dKmm,X=self.Z) + self._dL_dtheta += dA_dpsi0_theta + self._dL_dtheta += dA_dKmm_theta + _dC_dKmm_dtheta + _dD_dKmm_dtheta_1 + _dD_dKmm_dtheta_2 + self._dL_dtheta += dA_dpsi1_theta + _dC_dpsi1_dtheta + _dD_dpsi1_dtheta_2 + _dD_dpsi1_dtheta_1 + + + + self._dL_dX = self.kern.dK_dX(dA_dpsi1.T,self.Z,self.X) + self.kern.dK_dX(dC_dpsi1.T,self.Z,self.X) + self.kern.dK_dX(dD_dpsi1.T,self.Z,self.X) + self._dL_dX += 2. * self.kern.dK_dX(dL_dKmm,X=self.Z) + self._dL_dX += dA_dpsi1_X + dA_dKmm_X + _dC_dpsi1_dX + _dC_dKmm_dX + _dD_dpsi1_dX_2 + _dD_dKmm_dX_2 + _dD_dpsi1_dX_1 + _dD_dKmm_dX_1 + + + + + # the partial derivative vector for the likelihood + if self.likelihood.Nparams == 0: + # save computation here. + self.partial_for_likelihood = None + elif self.likelihood.is_heteroscedastic: + raise NotImplementedError, "heteroscedatic derivates not implemented" + else: + # likelihood is not heterscedatic + dbstar_dnoise = self.likelihood.precision * (self.beta_star**2 * self.Diag0[:,None] - self.beta_star) + Lmi_psi1 = mdot(self.Lmi,self.psi1) + LBiLmipsi1 = np.dot(self.LBi,Lmi_psi1) + aux_0 = np.dot(self._LBi_Lmi_psi1V.T,LBiLmipsi1) + aux_1 = self.likelihood.Y.T * np.dot(self._LBi_Lmi_psi1V.T,LBiLmipsi1) + aux_2 = np.dot(LBiLmipsi1.T,self._LBi_Lmi_psi1V) + + dA_dnoise = 0.5 * self.D * (dbstar_dnoise/self.beta_star).sum() - 0.5 * self.D * np.sum(self.likelihood.Y**2 * dbstar_dnoise) + dC_dnoise = -0.5 * np.sum(mdot(self.LBi.T,self.LBi,Lmi_psi1) * Lmi_psi1 * dbstar_dnoise.T) + dC_dnoise = -0.5 * np.sum(mdot(self.LBi.T,self.LBi,Lmi_psi1) * Lmi_psi1 * dbstar_dnoise.T) + + dD_dnoise_1 = mdot(self.V_star*LBiLmipsi1.T,LBiLmipsi1*dbstar_dnoise.T*self.likelihood.Y.T) + alpha = mdot(LBiLmipsi1,self.V_star) + alpha_ = mdot(LBiLmipsi1.T,alpha) + dD_dnoise_2 = -0.5 * self.D * np.sum(alpha_**2 * dbstar_dnoise ) + + dD_dnoise_1 = mdot(self.V_star.T,self.psi1.T,self.Lmi.T,self.LBi.T,self.LBi,self.Lmi,self.psi1,dbstar_dnoise*self.likelihood.Y) + dD_dnoise_2 = 0.5*mdot(self.V_star.T,self.psi1.T,Hi,self.psi1,dbstar_dnoise*self.psi1.T,Hi,self.psi1,self.V_star) + dD_dnoise = dD_dnoise_1 + dD_dnoise_2 + + self.partial_for_likelihood = dA_dnoise + dC_dnoise + dD_dnoise + + def log_likelihood(self): + """ Compute the (lower bound on the) log marginal likelihood """ + A = -0.5 * self.N * self.D * np.log(2.*np.pi) + 0.5 * np.sum(np.log(self.beta_star)) - 0.5 * np.sum(self.V_star * self.likelihood.Y) + C = -self.D * (np.sum(np.log(np.diag(self.LB)))) + D = 0.5 * np.sum(np.square(self._LBi_Lmi_psi1V)) + return A + C + D + + def _log_likelihood_gradients(self): + pass + return np.hstack((self.dL_dZ().flatten(), self.dL_dtheta(), self.likelihood._gradients(partial=self.partial_for_likelihood))) + + def dL_dtheta(self): + if self.has_uncertain_inputs: + raise NotImplementedError, "FITC approximation not implemented for uncertain inputs" + else: + #dL_dtheta = self.dA_dtheta + self.dlogB_dtheta + self.dD_dtheta + dL_dtheta = self._dL_dtheta #FIXME + return dL_dtheta + + def dL_dZ(self): + if self.has_uncertain_inputs: + raise NotImplementedError, "FITC approximation not implemented for uncertain inputs" + else: + #dL_dZ = self.dA_dX + self.dlogB_dX + self.dD_dX + dL_dZ = self._dL_dX #FIXME + return dL_dZ + + def _raw_predict(self, Xnew, which_parts, full_cov=False): + + if self.likelihood.is_heteroscedastic: + Iplus_Dprod_i = 1./(1.+ self.Diag0 * self.likelihood.precision.flatten()) + self.Diag = self.Diag0 * Iplus_Dprod_i + self.P = Iplus_Dprod_i[:,None] * self.psi1.T + self.RPT0 = np.dot(self.Lmi,self.psi1) + self.L = np.linalg.cholesky(np.eye(self.M) + np.dot(self.RPT0,((1. - Iplus_Dprod_i)/self.Diag0)[:,None]*self.RPT0.T)) + self.R,info = linalg.flapack.dtrtrs(self.L,self.Lmi,lower=1) + self.RPT = np.dot(self.R,self.P.T) + self.Sigma = np.diag(self.Diag) + np.dot(self.RPT.T,self.RPT) + self.w = self.Diag * self.likelihood.v_tilde + self.gamma = np.dot(self.R.T, np.dot(self.RPT,self.likelihood.v_tilde)) + self.mu = self.w + np.dot(self.P,self.gamma) + + """ + Make a prediction for the generalized FITC model + + Arguments + --------- + X : Input prediction data - Nx1 numpy array (floats) + """ + # q(u|f) = N(u| R0i*mu_u*f, R0i*C*R0i.T) + + # Ci = I + (RPT0)Di(RPT0).T + # C = I - [RPT0] * (D+[RPT0].T*[RPT0])^-1*[RPT0].T + # = I - [RPT0] * (D + self.Qnn)^-1 * [RPT0].T + # = I - [RPT0] * (U*U.T)^-1 * [RPT0].T + # = I - V.T * V + U = np.linalg.cholesky(np.diag(self.Diag0) + self.Qnn) + V,info = linalg.flapack.dtrtrs(U,self.RPT0.T,lower=1) + C = np.eye(self.M) - np.dot(V.T,V) + mu_u = np.dot(C,self.RPT0)*(1./self.Diag0[None,:]) + #self.C = C + #self.RPT0 = np.dot(self.R0,self.Knm.T) P0.T + #self.mu_u = mu_u + #self.U = U + # q(u|y) = N(u| R0i*mu_H,R0i*Sigma_H*R0i.T) + mu_H = np.dot(mu_u,self.mu) + self.mu_H = mu_H + Sigma_H = C + np.dot(mu_u,np.dot(self.Sigma,mu_u.T)) + # q(f_star|y) = N(f_star|mu_star,sigma2_star) + Kx = self.kern.K(self.Z, Xnew, which_parts=which_parts) + KR0T = np.dot(Kx.T,self.Lmi.T) + mu_star = np.dot(KR0T,mu_H) + if full_cov: + Kxx = self.kern.K(Xnew,which_parts=which_parts) + var = Kxx + np.dot(KR0T,np.dot(Sigma_H - np.eye(self.M),KR0T.T)) + else: + Kxx = self.kern.Kdiag(Xnew,which_parts=which_parts) + Kxx_ = self.kern.K(Xnew,which_parts=which_parts) # TODO: RA, is this line needed? + var_ = Kxx_ + np.dot(KR0T,np.dot(Sigma_H - np.eye(self.M),KR0T.T)) # TODO: RA, is this line needed? + var = (Kxx + np.sum(KR0T.T*np.dot(Sigma_H - np.eye(self.M),KR0T.T),0))[:,None] + return mu_star[:,None],var + else: + raise NotImplementedError, "homoscedastic fitc not implemented" + """ + Kx = self.kern.K(self.Z, Xnew) + mu = mdot(Kx.T, self.C/self.scale_factor, self.psi1V) + if full_cov: + Kxx = self.kern.K(Xnew) + var = Kxx - mdot(Kx.T, (self.Kmmi - self.C/self.scale_factor**2), Kx) #NOTE this won't work for plotting + else: + Kxx = self.kern.Kdiag(Xnew) + var = Kxx - np.sum(Kx*np.dot(self.Kmmi - self.C/self.scale_factor**2, Kx),0) + return mu,var[:,None] + """ diff --git a/GPy/models/GP.py b/GPy/models/GP.py index ff852766..17e2a1b1 100644 --- a/GPy/models/GP.py +++ b/GPy/models/GP.py @@ -3,10 +3,11 @@ import numpy as np +from scipy import linalg import pylab as pb from .. import kern from ..core import model -from ..util.linalg import pdinv, mdot +from ..util.linalg import pdinv, mdot, tdot from ..util.plot import gpplot, x_frame1D, x_frame2D, Tango from ..likelihoods import EP, Laplace @@ -59,6 +60,7 @@ class GP(model): """ TODO: one day we might like to learn Z by gradient methods? """ + #FIXME: this doesn;t live here. return np.zeros_like(self.Z) def _set_params(self, p): @@ -78,10 +80,14 @@ class GP(model): # the gradient of the likelihood wrt the covariance matrix if self.likelihood.YYT is None: - alpha = np.dot(self.Ki, self.likelihood.Y) - self.dL_dK = 0.5 * (np.dot(alpha, alpha.T) - self.D * self.Ki) + #alpha = np.dot(self.Ki, self.likelihood.Y) + alpha,_ = linalg.lapack.flapack.dpotrs(self.L, self.likelihood.Y,lower=1) + + self.dL_dK = 0.5 * (tdot(alpha) - self.D * self.Ki) else: - tmp = mdot(self.Ki, self.likelihood.YYT, self.Ki) + #tmp = mdot(self.Ki, self.likelihood.YYT, self.Ki) + tmp, _ = linalg.lapack.flapack.dpotrs(self.L, np.asfortranarray(self.likelihood.YYT), lower=1) + tmp, _ = linalg.lapack.flapack.dpotrs(self.L, np.asfortranarray(tmp.T), lower=1) self.dL_dK = 0.5 * (tmp - self.D * self.Ki) def _get_params(self): @@ -113,7 +119,9 @@ class GP(model): Computes the model fit using YYT if it's available """ if self.likelihood.YYT is None: - return -0.5 * np.sum(np.square(np.dot(self.Li, self.likelihood.Y))) + tmp, _ = linalg.lapack.flapack.dtrtrs(self.L, np.asfortranarray(self.likelihood.Y), lower=1) + return -0.5 * np.sum(np.square(tmp)) + #return -0.5 * np.sum(np.square(np.dot(self.Li, self.likelihood.Y))) else: return -0.5 * np.sum(np.multiply(self.Ki, self.likelihood.YYT)) @@ -157,18 +165,15 @@ class GP(model): return np.hstack((dL_dthetaK, dL_dthetaL)) #return np.hstack((self.kern.dK_dtheta(dL_dK=self.dL_dK, X=self.X), self.likelihood._gradients(partial=np.diag(self.dL_dK)))) - def _raw_predict(self, _Xnew, which_parts='all', full_cov=False): + def _raw_predict(self, _Xnew, which_parts='all', full_cov=False,stop=False): """ Internal helper function for making predictions, does not account for normalization or likelihood - - #TODO: which_parts does nothing - - """ - Kx = self.kern.K(self.X, _Xnew,which_parts=which_parts) - mu = np.dot(np.dot(Kx.T, self.Ki), self.likelihood.Y) - KiKx = np.dot(self.Ki, Kx) + Kx = self.kern.K(_Xnew,self.X,which_parts=which_parts).T + #KiKx = np.dot(self.Ki, Kx) + KiKx, _ = linalg.lapack.flapack.dpotrs(self.L, np.asfortranarray(Kx), lower=1) + mu = np.dot(KiKx.T, self.likelihood.Y) if full_cov: Kxx = self.kern.K(_Xnew, which_parts=which_parts) var = Kxx - np.dot(KiKx.T, Kx) @@ -176,6 +181,8 @@ class GP(model): Kxx = self.kern.Kdiag(_Xnew, which_parts=which_parts) var = Kxx - np.sum(np.multiply(KiKx, Kx), 0) var = var[:, None] + if stop: + debug_this return mu, var @@ -212,7 +219,8 @@ class GP(model): def plot_f(self, samples=0, plot_limits=None, which_data='all', which_parts='all', resolution=None, full_cov=False): """ - Plot the GP's view of the world, where the data is normalized and the likelihood is Gaussian + Plot the GP's view of the world, where the data is normalized and the + likelihood is Gaussian. :param samples: the number of a posteriori samples to plot :param which_data: which if the training data to plot (default all) @@ -227,8 +235,8 @@ class GP(model): - In two dimsensions, a contour-plot shows the mean predicted function - In higher dimensions, we've no implemented this yet !TODO! - Can plot only part of the data and part of the posterior functions using which_data and which_functions - Plot the data's view of the world, with non-normalized values and GP predictions passed through the likelihood + Can plot only part of the data and part of the posterior functions + using which_data and which_functions """ if which_data == 'all': which_data = slice(None) diff --git a/GPy/models/GPLVM.py b/GPy/models/GPLVM.py index 157fe1c3..3d91a3f4 100644 --- a/GPy/models/GPLVM.py +++ b/GPy/models/GPLVM.py @@ -45,7 +45,7 @@ class GPLVM(GP): return np.hstack((self.X.flatten(), GP._get_params(self))) def _set_params(self,x): - self.X = x[:self.X.size].reshape(self.N,self.Q).copy() + self.X = x[:self.N*self.Q].reshape(self.N,self.Q).copy() GP._set_params(self, x[self.X.size:]) def _log_likelihood_gradients(self): diff --git a/GPy/models/__init__.py b/GPy/models/__init__.py index 4be8d360..7cacffb1 100644 --- a/GPy/models/__init__.py +++ b/GPy/models/__init__.py @@ -12,3 +12,4 @@ from sparse_GPLVM import sparse_GPLVM from Bayesian_GPLVM import Bayesian_GPLVM from mrd import MRD from generalized_FITC import generalized_FITC +from FITC import FITC diff --git a/GPy/models/generalized_FITC.py b/GPy/models/generalized_FITC.py index 25b6c18f..966cbd39 100644 --- a/GPy/models/generalized_FITC.py +++ b/GPy/models/generalized_FITC.py @@ -9,6 +9,12 @@ from .. import kern from scipy import stats, linalg from sparse_GP import sparse_GP +def backsub_both_sides(L,X): + """ Return L^-T * X * L^-1, assumuing X is symmetrical and L is lower cholesky""" + tmp,_ = linalg.lapack.flapack.dtrtrs(L,np.asfortranarray(X),lower=1,trans=1) + return linalg.lapack.flapack.dtrtrs(L,np.asfortranarray(tmp.T),lower=1,trans=1)[0].T + + class generalized_FITC(sparse_GP): """ Naish-Guzman, A. and Holden, S. (2008) implemantation of EP with FITC. @@ -33,7 +39,7 @@ class generalized_FITC(sparse_GP): self.Z = Z self.M = self.Z.shape[0] - self._precision = likelihood.precision + self.true_precision = likelihood.precision sparse_GP.__init__(self, X, likelihood, kernel=kernel, Z=self.Z, X_variance=None, normalize_X=False) @@ -51,13 +57,16 @@ class generalized_FITC(sparse_GP): For a Gaussian (or direct: TODO) likelihood, no iteration is required: this function does nothing + + Diag(Knn - Qnn) is added to the noise term to use the tools already implemented in sparse_GP. + The true precison is now 'true_precision' not 'precision'. """ if self.has_uncertain_inputs: raise NotImplementedError, "FITC approximation not implemented for uncertain inputs" else: self.likelihood.fit_FITC(self.Kmm,self.psi1,self.psi0) - self._precision = self.likelihood.precision # Save the true precision - self.likelihood.precision = self._precision/(1. + self._precision*self.Diag0[:,None]) # Add the diagonal element of the FITC approximation + self.true_precision = self.likelihood.precision # Save the true precision + self.likelihood.precision = self.true_precision/(1. + self.true_precision*self.Diag0[:,None]) # Add the diagonal element of the FITC approximation self._set_params(self._get_params()) # update the GP def _FITC_computations(self): @@ -69,23 +78,23 @@ class generalized_FITC(sparse_GP): - removes the extra terms computed in the sparse_GP approximation - computes the likelihood gradients wrt the true precision. """ - #NOTE the true precison is now '_precison' not 'precision' + #NOTE the true precison is now 'true_precision' not 'precision' if self.likelihood.is_heteroscedastic: # Compute generalized FITC's diagonal term of the covariance - self.Qnn = mdot(self.psi1.T,self.Kmmi,self.psi1) + self.Lmi,info = linalg.lapack.flapack.dtrtrs(self.Lm,np.eye(self.M),lower=1) + Lmipsi1 = np.dot(self.Lmi,self.psi1) + self.Qnn = np.dot(Lmipsi1.T,Lmipsi1) + #self.Kmmi, Lm, Lmi, Kmm_logdet = pdinv(self.Kmm) + #self.Qnn = mdot(self.psi1.T,self.Kmmi,self.psi1) + #a = kj self.Diag0 = self.psi0 - np.diag(self.Qnn) - Iplus_Dprod_i = 1./(1.+ self.Diag0 * self._precision.flatten()) + Iplus_Dprod_i = 1./(1.+ self.Diag0 * self.true_precision.flatten()) self.Diag = self.Diag0 * Iplus_Dprod_i - #self.Diag = self.Diag0/(1.+ self.Diag0 * self._precision.flatten()) - self.P = Iplus_Dprod_i[:,None] * self.psi1.T - #self.P = (self.Diag / self.Diag0)[:,None] * self.psi1.T self.RPT0 = np.dot(self.Lmi,self.psi1) self.L = np.linalg.cholesky(np.eye(self.M) + np.dot(self.RPT0,((1. - Iplus_Dprod_i)/self.Diag0)[:,None]*self.RPT0.T)) - #self.L = np.linalg.cholesky(np.eye(self.M) + np.dot(self.RPT0,(1./self.Diag0 - Iplus_Dprod_i/self.Diag0)[:,None]*self.RPT0.T)) - #self.L = np.linalg.cholesky(np.eye(self.M) + np.dot(self.RPT0,(1./self.Diag0 - self.Diag/(self.Diag0**2))[:,None]*self.RPT0.T)) self.R,info = linalg.flapack.dtrtrs(self.L,self.Lmi,lower=1) self.RPT = np.dot(self.R,self.P.T) self.Sigma = np.diag(self.Diag) + np.dot(self.RPT.T,self.RPT) @@ -94,7 +103,16 @@ class generalized_FITC(sparse_GP): self.mu = self.w + np.dot(self.P,self.gamma) # Remove extra term from dL_dpsi1 - self.dL_dpsi1 -= mdot(self.Kmmi,self.psi1*self.likelihood.precision.flatten().reshape(1,self.N)) #dB + self.dL_dpsi1 -= mdot(self.Lmi.T,Lmipsi1*self.likelihood.precision.flatten().reshape(1,self.N)) + #self.Kmmi, Lm, Lmi, Kmm_logdet = pdinv(self.Kmm) + #self.dL_dpsi1 -= mdot(self.Kmmi,self.psi1*self.likelihood.precision.flatten().reshape(1,self.N)) #dB + + #########333333 + #self.Bi, self.LB, self.LBi, self.B_logdet = pdinv(self.B) + #########333333 + + + else: raise NotImplementedError, "homoscedastic fitc not implemented" # Remove extra term from dL_dpsi1 @@ -140,8 +158,11 @@ class generalized_FITC(sparse_GP): A = -0.5*self.N*self.D*np.log(2.*np.pi) +0.5*np.sum(np.log(self.likelihood.precision)) -0.5*np.sum(self.V*self.likelihood.Y) else: A = -0.5*self.N*self.D*(np.log(2.*np.pi) + np.log(self.likelihood._variance)) -0.5*self.likelihood.precision*self.likelihood.trYYT - C = -0.5*self.D * (self.B_logdet + self.M*np.log(sf2)) - D = 0.5*np.trace(self.Cpsi1VVpsi1) + C = -self.D * (np.sum(np.log(np.diag(self.LB))) + 0.5*self.M*np.log(sf2)) + #C = -0.5*self.D * (self.B_logdet + self.M*np.log(sf2)) + D = 0.5*np.sum(np.square(self._LBi_Lmi_psi1V)) + #self.Cpsi1VVpsi1 = np.dot(self.Cpsi1V,self.psi1V.T) + #D_ = 0.5*np.trace(self.Cpsi1VVpsi1) return A+C+D def _raw_predict(self, Xnew, which_parts, full_cov=False): diff --git a/GPy/models/mrd.py b/GPy/models/mrd.py index 4e0487b2..23aa81b3 100644 --- a/GPy/models/mrd.py +++ b/GPy/models/mrd.py @@ -273,7 +273,7 @@ class MRD(model): def _handle_plotting(self, fig_num, axes, plotf): if axes is None: - fig = pylab.figure(num=fig_num, figsize=(4 * len(self.bgplvms), 3 * len(self.bgplvms))) + fig = pylab.figure(num=fig_num, figsize=(4 * len(self.bgplvms), 3)) for i, g in enumerate(self.bgplvms): if axes is None: ax = fig.add_subplot(1, len(self.bgplvms), i + 1) @@ -287,6 +287,9 @@ class MRD(model): else: return pylab.gcf() + def plot_X_1d(self): + return self.gref.plot_X_1d() + def plot_X(self, fig_num="MRD Predictions", axes=None): fig = self._handle_plotting(fig_num, axes, lambda i, g, ax: ax.imshow(g.X)) return fig diff --git a/GPy/models/sparse_GP.py b/GPy/models/sparse_GP.py index 70f3899f..ed5a5004 100644 --- a/GPy/models/sparse_GP.py +++ b/GPy/models/sparse_GP.py @@ -3,17 +3,12 @@ import numpy as np import pylab as pb -from ..util.linalg import mdot, jitchol, tdot, symmetrify +from ..util.linalg import mdot, jitchol, tdot, symmetrify, backsub_both_sides from ..util.plot import gpplot from .. import kern from GP import GP from scipy import linalg -def backsub_both_sides(L,X): - """ Return L^-T * X * L^-1, assumuing X is symmetrical and L is lower cholesky""" - tmp,_ = linalg.lapack.flapack.dtrtrs(L,np.asfortranarray(X),lower=1,trans=1) - return linalg.lapack.flapack.dtrtrs(L,np.asfortranarray(tmp.T),lower=1,trans=1)[0].T - class sparse_GP(GP): """ Variational sparse GP model @@ -35,22 +30,22 @@ class sparse_GP(GP): """ def __init__(self, X, likelihood, kernel, Z, X_variance=None, normalize_X=False): - self.scale_factor = 100.0# a scaling factor to help keep the algorithm stable - self.auto_scale_factor = False +# self.scale_factor = 100.0 # a scaling factor to help keep the algorithm stable +# self.auto_scale_factor = False self.Z = Z self.M = Z.shape[0] self.likelihood = likelihood if X_variance is None: - self.has_uncertain_inputs=False + self.has_uncertain_inputs = False else: - assert X_variance.shape==X.shape - self.has_uncertain_inputs=True + assert X_variance.shape == X.shape + self.has_uncertain_inputs = True self.X_variance = X_variance GP.__init__(self, X, likelihood, kernel=kernel, normalize_X=normalize_X) - #normalize X uncertainty also + # normalize X uncertainty also if self.has_uncertain_inputs: self.X_variance /= np.square(self._Xstd) @@ -59,141 +54,152 @@ class sparse_GP(GP): # kernel computations, using BGPLVM notation self.Kmm = self.kern.K(self.Z) if self.has_uncertain_inputs: - self.psi0 = self.kern.psi0(self.Z,self.X, self.X_variance) - self.psi1 = self.kern.psi1(self.Z,self.X, self.X_variance).T - self.psi2 = self.kern.psi2(self.Z,self.X, self.X_variance) + self.psi0 = self.kern.psi0(self.Z, self.X, self.X_variance) + self.psi1 = self.kern.psi1(self.Z, self.X, self.X_variance).T + self.psi2 = self.kern.psi2(self.Z, self.X, self.X_variance) else: self.psi0 = self.kern.Kdiag(self.X) - self.psi1 = self.kern.K(self.Z,self.X) + self.psi1 = self.kern.K(self.Z, self.X) self.psi2 = None def _computations(self): - sf = self.scale_factor - sf2 = sf**2 +# sf = self.scale_factor +# sf2 = sf ** 2 - #factor Kmm + # factor Kmm self.Lm = jitchol(self.Kmm) - #The rather complex computations of self.A + # The rather complex computations of self.A if self.likelihood.is_heteroscedastic: - assert self.likelihood.D == 1 #TODO: what if the likelihood is heterscedatic and there are multiple independent outputs? + assert self.likelihood.D == 1 # TODO: what if the likelihood is heterscedatic and there are multiple independent outputs? if self.has_uncertain_inputs: - psi2_beta_scaled = (self.psi2*(self.likelihood.precision.flatten().reshape(self.N,1,1)/sf2)).sum(0) +# psi2_beta_scaled = (self.psi2 * (self.likelihood.precision.flatten().reshape(self.N, 1, 1) / sf2)).sum(0) + psi2_beta_scaled = (self.psi2 * (self.likelihood.precision.flatten().reshape(self.N, 1, 1))).sum(0) evals, evecs = linalg.eigh(psi2_beta_scaled) - clipped_evals = np.clip(evals,0.,1e6) # TODO: make clipping configurable + clipped_evals = np.clip(evals, 0., 1e15) # TODO: make clipping configurable if not np.allclose(evals, clipped_evals): print "Warning: clipping posterior eigenvalues" - tmp = evecs*np.sqrt(clipped_evals) - tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm,np.asfortranarray(tmp),lower=1) + tmp = evecs * np.sqrt(clipped_evals) + tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(tmp), lower=1) self.A = tdot(tmp) else: - tmp = self.psi1*(np.sqrt(self.likelihood.precision.flatten().reshape(1,self.N))/sf) - tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm,np.asfortranarray(tmp),lower=1) +# tmp = self.psi1 * (np.sqrt(self.likelihood.precision.flatten().reshape(1, self.N)) / sf) + tmp = self.psi1 * (np.sqrt(self.likelihood.precision.flatten().reshape(1, self.N))) + tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(tmp), lower=1) self.A = tdot(tmp) else: if self.has_uncertain_inputs: - psi2_beta_scaled = (self.psi2*(self.likelihood.precision/sf2)).sum(0) +# psi2_beta_scaled = (self.psi2 * (self.likelihood.precision / sf2)).sum(0) + psi2_beta_scaled = (self.psi2 * (self.likelihood.precision)).sum(0) evals, evecs = linalg.eigh(psi2_beta_scaled) - clipped_evals = np.clip(evals,0.,1e6) # TODO: make clipping configurable + clipped_evals = np.clip(evals, 0., 1e15) # TODO: make clipping configurable if not np.allclose(evals, clipped_evals): print "Warning: clipping posterior eigenvalues" - tmp = evecs*np.sqrt(clipped_evals) - tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm,np.asfortranarray(tmp),lower=1) + tmp = evecs * np.sqrt(clipped_evals) + tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(tmp), lower=1) self.A = tdot(tmp) else: - tmp = self.psi1*(np.sqrt(self.likelihood.precision)/sf) - tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm,np.asfortranarray(tmp),lower=1) + # tmp = self.psi1 * (np.sqrt(self.likelihood.precision) / sf) + tmp = self.psi1 * (np.sqrt(self.likelihood.precision)) + tmp, _ = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(tmp), lower=1) self.A = tdot(tmp) - #factor B - self.B = np.eye(self.M)/sf2 + self.A + # factor B +# self.B = np.eye(self.M) / sf2 + self.A + self.B = np.eye(self.M) + self.A self.LB = jitchol(self.B) - self.V = (self.likelihood.precision/self.scale_factor)*self.likelihood.Y - self.psi1V = np.dot(self.psi1, self.V) + # TODO: make a switch for either first compute psi1V, or VV.T + self.psi1V = np.dot(self.psi1, self.likelihood.V) - #back substutue C into psi1V - tmp,info1 = linalg.lapack.flapack.dtrtrs(self.Lm,np.asfortranarray(self.psi1V),lower=1,trans=0) - self._LBi_Lmi_psi1V,_ = linalg.lapack.flapack.dtrtrs(self.LB,np.asfortranarray(tmp),lower=1,trans=0) - tmp,info2 = linalg.lapack.flapack.dpotrs(self.LB,tmp,lower=1) - self.Cpsi1V,info3 = linalg.lapack.flapack.dtrtrs(self.Lm,tmp,lower=1,trans=1) + # back substutue C into psi1V + tmp, info1 = linalg.lapack.flapack.dtrtrs(self.Lm, np.asfortranarray(self.psi1V), lower=1, trans=0) + self._LBi_Lmi_psi1V, _ = linalg.lapack.flapack.dtrtrs(self.LB, np.asfortranarray(tmp), lower=1, trans=0) + tmp, info2 = linalg.lapack.flapack.dpotrs(self.LB, tmp, lower=1) + self.Cpsi1V, info3 = linalg.lapack.flapack.dtrtrs(self.Lm, tmp, lower=1, trans=1) # Compute dL_dKmm tmp = tdot(self._LBi_Lmi_psi1V) - self.DBi_plus_BiPBi = backsub_both_sides(self.LB, self.D*np.eye(self.M) + tmp) - tmp = -0.5*self.DBi_plus_BiPBi/sf2 - tmp += -0.5*self.B*sf2*self.D - tmp += self.D*np.eye(self.M) - self.dL_dKmm = backsub_both_sides(self.Lm,tmp) + self.DBi_plus_BiPBi = backsub_both_sides(self.LB, self.D * np.eye(self.M) + tmp) +# tmp = -0.5 * self.DBi_plus_BiPBi / sf2 +# tmp += -0.5 * self.B * sf2 * self.D + tmp = -0.5 * self.DBi_plus_BiPBi + tmp += -0.5 * self.B * self.D + tmp += self.D * np.eye(self.M) + self.dL_dKmm = backsub_both_sides(self.Lm, tmp) # Compute dL_dpsi # FIXME: this is untested for the heterscedastic + uncertain inputs case - self.dL_dpsi0 = - 0.5 * self.D * (self.likelihood.precision * np.ones([self.N,1])).flatten() - self.dL_dpsi1 = np.dot(self.Cpsi1V,self.V.T) - dL_dpsi2_beta = 0.5*backsub_both_sides(self.Lm,self.D*np.eye(self.M) - self.DBi_plus_BiPBi) + self.dL_dpsi0 = -0.5 * self.D * (self.likelihood.precision * np.ones([self.N, 1])).flatten() + self.dL_dpsi1 = np.dot(self.Cpsi1V, self.likelihood.V.T) + dL_dpsi2_beta = 0.5 * backsub_both_sides(self.Lm, self.D * np.eye(self.M) - self.DBi_plus_BiPBi) if self.likelihood.is_heteroscedastic: if self.has_uncertain_inputs: - self.dL_dpsi2 = self.likelihood.precision[:,None,None]*dL_dpsi2_beta[None,:,:] + self.dL_dpsi2 = self.likelihood.precision[:, None, None] * dL_dpsi2_beta[None, :, :] else: - self.dL_dpsi1 += 2.*np.dot(dL_dpsi2_beta,self.psi1*self.likelihood.precision.reshape(1,self.N)) + self.dL_dpsi1 += 2.*np.dot(dL_dpsi2_beta, self.psi1 * self.likelihood.precision.reshape(1, self.N)) self.dL_dpsi2 = None else: - dL_dpsi2 = self.likelihood.precision*dL_dpsi2_beta + dL_dpsi2 = self.likelihood.precision * dL_dpsi2_beta if self.has_uncertain_inputs: - #repeat for each of the N psi_2 matrices - self.dL_dpsi2 = np.repeat(dL_dpsi2[None,:,:],self.N,axis=0) + # repeat for each of the N psi_2 matrices + self.dL_dpsi2 = np.repeat(dL_dpsi2[None, :, :], self.N, axis=0) else: - #subsume back into psi1 (==Kmn) - self.dL_dpsi1 += 2.*np.dot(dL_dpsi2,self.psi1) + # subsume back into psi1 (==Kmn) + self.dL_dpsi1 += 2.*np.dot(dL_dpsi2, self.psi1) self.dL_dpsi2 = None - #the partial derivative vector for the likelihood - if self.likelihood.Nparams ==0: - #save computation here. + # the partial derivative vector for the likelihood + if self.likelihood.Nparams == 0: + # save computation here. self.partial_for_likelihood = None elif self.likelihood.is_heteroscedastic: raise NotImplementedError, "heteroscedatic derivates not implemented" else: - #likelihood is not heterscedatic - self.partial_for_likelihood = - 0.5 * self.N*self.D*self.likelihood.precision + 0.5 * self.likelihood.trYYT*self.likelihood.precision**2 - self.partial_for_likelihood += 0.5 * self.D * (self.psi0.sum()*self.likelihood.precision**2 - np.trace(self.A)*self.likelihood.precision*sf2) - self.partial_for_likelihood += self.likelihood.precision*(0.5*np.sum(self.A*self.DBi_plus_BiPBi) - np.sum(np.square(self._LBi_Lmi_psi1V))) + # likelihood is not heterscedatic + self.partial_for_likelihood = -0.5 * self.N * self.D * self.likelihood.precision + 0.5 * self.likelihood.trYYT * self.likelihood.precision ** 2 + # self.partial_for_likelihood += 0.5 * self.D * (self.psi0.sum() * self.likelihood.precision ** 2 - np.trace(self.A) * self.likelihood.precision * sf2) + self.partial_for_likelihood += 0.5 * self.D * (self.psi0.sum() * self.likelihood.precision ** 2 - np.trace(self.A) * self.likelihood.precision) + self.partial_for_likelihood += self.likelihood.precision * (0.5 * np.sum(self.A * self.DBi_plus_BiPBi) - np.sum(np.square(self._LBi_Lmi_psi1V))) def log_likelihood(self): """ Compute the (lower bound on the) log marginal likelihood """ - sf2 = self.scale_factor**2 +# sf2 = self.scale_factor ** 2 if self.likelihood.is_heteroscedastic: - A = -0.5*self.N*self.D*np.log(2.*np.pi) +0.5*np.sum(np.log(self.likelihood.precision)) -0.5*np.sum(self.V*self.likelihood.Y) - B = -0.5*self.D*(np.sum(self.likelihood.precision.flatten()*self.psi0) - np.trace(self.A)*sf2) + A = -0.5 * self.N * self.D * np.log(2.*np.pi) + 0.5 * np.sum(np.log(self.likelihood.precision)) - 0.5 * np.sum(self.likelihood.V * self.likelihood.Y) +# B = -0.5 * self.D * (np.sum(self.likelihood.precision.flatten() * self.psi0) - np.trace(self.A) * sf2) + B = -0.5 * self.D * (np.sum(self.likelihood.precision.flatten() * self.psi0) - np.trace(self.A)) else: - A = -0.5*self.N*self.D*(np.log(2.*np.pi) + np.log(self.likelihood._variance)) -0.5*self.likelihood.precision*self.likelihood.trYYT - B = -0.5*self.D*(np.sum(self.likelihood.precision*self.psi0) - np.trace(self.A)*sf2) - C = -self.D * (np.sum(np.log(np.diag(self.LB))) + 0.5*self.M*np.log(sf2)) - D = 0.5*np.sum(np.square(self._LBi_Lmi_psi1V)) - return A+B+C+D + A = -0.5 * self.N * self.D * (np.log(2.*np.pi) - np.log(self.likelihood.precision)) - 0.5 * self.likelihood.precision * self.likelihood.trYYT +# B = -0.5 * self.D * (np.sum(self.likelihood.precision * self.psi0) - np.trace(self.A) * sf2) + B = -0.5 * self.D * (np.sum(self.likelihood.precision * self.psi0) - np.trace(self.A)) +# C = -self.D * (np.sum(np.log(np.diag(self.LB))) + 0.5 * self.M * np.log(sf2)) + C = -self.D * (np.sum(np.log(np.diag(self.LB)))) # + 0.5 * self.M * np.log(sf2)) + D = 0.5 * np.sum(np.square(self._LBi_Lmi_psi1V)) + return A + B + C + D def _set_params(self, p): - self.Z = p[:self.M*self.Q].reshape(self.M, self.Q) - self.kern._set_params(p[self.Z.size:self.Z.size+self.kern.Nparam]) - self.likelihood._set_params(p[self.Z.size+self.kern.Nparam:]) + self.Z = p[:self.M * self.Q].reshape(self.M, self.Q) + self.kern._set_params(p[self.Z.size:self.Z.size + self.kern.Nparam]) + self.likelihood._set_params(p[self.Z.size + self.kern.Nparam:]) self._compute_kernel_matrices() - #if self.auto_scale_factor: + # if self.auto_scale_factor: # self.scale_factor = np.sqrt(self.psi2.sum(0).mean()*self.likelihood.precision) - #if self.auto_scale_factor: - #if self.likelihood.is_heteroscedastic: - #self.scale_factor = max(100,np.sqrt(self.psi2_beta_scaled.sum(0).mean())) - #else: - #self.scale_factor = np.sqrt(self.psi2.sum(0).mean()*self.likelihood.precision) - self.scale_factor = 1. + # if self.auto_scale_factor: + # if self.likelihood.is_heteroscedastic: + # self.scale_factor = max(100,np.sqrt(self.psi2_beta_scaled.sum(0).mean())) + # else: + # self.scale_factor = np.sqrt(self.psi2.sum(0).mean()*self.likelihood.precision) +# self.scale_factor = 100. self._computations() def _get_params(self): - return np.hstack([self.Z.flatten(),GP._get_params(self)]) + return np.hstack([self.Z.flatten(), GP._get_params(self)]) def _get_param_names(self): - return sum([['iip_%i_%i'%(i,j) for j in range(self.Z.shape[1])] for i in range(self.Z.shape[0])],[]) + GP._get_param_names(self) + return sum([['iip_%i_%i' % (i, j) for j in range(self.Z.shape[1])] for i in range(self.Z.shape[0])], []) + GP._get_param_names(self) def update_likelihood_approximation(self): """ @@ -205,9 +211,9 @@ class sparse_GP(GP): if self.has_uncertain_inputs: raise NotImplementedError, "EP approximation not implemented for uncertain inputs" else: - self.likelihood.fit_DTC(self.Kmm,self.psi1) - #self.likelihood.fit_FITC(self.Kmm,self.psi1,self.psi0) - self._set_params(self._get_params()) # update the GP + self.likelihood.fit_DTC(self.Kmm, self.psi1) + # self.likelihood.fit_FITC(self.Kmm,self.psi1,self.psi0) + self._set_params(self._get_params()) # update the GP def _log_likelihood_gradients(self): @@ -217,13 +223,13 @@ class sparse_GP(GP): """ Compute and return the derivative of the log marginal likelihood wrt the parameters of the kernel """ - dL_dtheta = self.kern.dK_dtheta(self.dL_dKmm,self.Z) + dL_dtheta = self.kern.dK_dtheta(self.dL_dKmm, self.Z) if self.has_uncertain_inputs: - dL_dtheta += self.kern.dpsi0_dtheta(self.dL_dpsi0, self.Z,self.X,self.X_variance) - dL_dtheta += self.kern.dpsi1_dtheta(self.dL_dpsi1.T,self.Z,self.X, self.X_variance) - dL_dtheta += self.kern.dpsi2_dtheta(self.dL_dpsi2, self.Z,self.X, self.X_variance) + dL_dtheta += self.kern.dpsi0_dtheta(self.dL_dpsi0, self.Z, self.X, self.X_variance) + dL_dtheta += self.kern.dpsi1_dtheta(self.dL_dpsi1.T, self.Z, self.X, self.X_variance) + dL_dtheta += self.kern.dpsi2_dtheta(self.dL_dpsi2, self.Z, self.X, self.X_variance) else: - dL_dtheta += self.kern.dK_dtheta(self.dL_dpsi1,self.Z,self.X) + dL_dtheta += self.kern.dK_dtheta(self.dL_dpsi1, self.Z, self.X) dL_dtheta += self.kern.dKdiag_dtheta(self.dL_dpsi0, self.X) return dL_dtheta @@ -243,17 +249,17 @@ class sparse_GP(GP): def _raw_predict(self, Xnew, which_parts='all', full_cov=False): """Internal helper function for making predictions, does not account for normalization""" - Bi,_ = linalg.lapack.flapack.dpotri(self.LB,lower=0) # WTH? this lower switch should be 1, but that doesn't work! + Bi, _ = linalg.lapack.flapack.dpotri(self.LB, lower=0) # WTH? this lower switch should be 1, but that doesn't work! symmetrify(Bi) - Kmmi_LmiBLmi = backsub_both_sides(self.Lm,np.eye(self.M) - Bi) + Kmmi_LmiBLmi = backsub_both_sides(self.Lm, np.eye(self.M) - Bi) Kx = self.kern.K(self.Z, Xnew, which_parts=which_parts) - mu = np.dot(Kx.T, self.Cpsi1V/self.scale_factor) + mu = np.dot(Kx.T, self.Cpsi1V) # / self.scale_factor) if full_cov: - Kxx = self.kern.K(Xnew,which_parts=which_parts) - var = Kxx - mdot(Kx.T, Kmmi_LmiBLmi, Kx) #NOTE this won't work for plotting + Kxx = self.kern.K(Xnew, which_parts=which_parts) + var = Kxx - mdot(Kx.T, Kmmi_LmiBLmi, Kx) # NOTE this won't work for plotting else: - Kxx = self.kern.Kdiag(Xnew,which_parts=which_parts) - var = Kxx - np.sum(Kx*np.dot(Kmmi_LmiBLmi, Kx),0) + Kxx = self.kern.Kdiag(Xnew, which_parts=which_parts) + var = Kxx - np.sum(Kx * np.dot(Kmmi_LmiBLmi, Kx), 0) - return mu,var[:,None] + return mu, var[:, None] diff --git a/GPy/models/warped_GP.py b/GPy/models/warped_GP.py index 9c3ce401..64d0b541 100644 --- a/GPy/models/warped_GP.py +++ b/GPy/models/warped_GP.py @@ -23,6 +23,7 @@ class warpedGP(GP): self.warping_function = TanhWarpingFunction_d(warping_terms) self.warping_params = (np.random.randn(self.warping_function.n_terms*3+1,) * 1) + Y = self._scale_data(Y) self.has_uncertain_inputs = False self.Y_untransformed = Y.copy() self.predict_in_warped_space = False @@ -30,6 +31,14 @@ class warpedGP(GP): GP.__init__(self, X, likelihood, kernel, normalize_X=normalize_X) + def _scale_data(self, Y): + self._Ymax = Y.max() + self._Ymin = Y.min() + return (Y-self._Ymin)/(self._Ymax-self._Ymin) - 0.5 + + def _unscale_data(self, Y): + return (Y + 0.5)*(self._Ymax - self._Ymin) + self._Ymin + def _set_params(self, x): self.warping_params = x[:self.warping_function.num_parameters] Y = self.transform_data() @@ -79,5 +88,5 @@ class warpedGP(GP): if self.predict_in_warped_space: mu = self.warping_function.f_inv(mu, self.warping_params) var = self.warping_function.f_inv(var, self.warping_params) - + mu = self._unscale_data(mu) return mu, var diff --git a/GPy/testing/cgd_tests.py b/GPy/testing/cgd_tests.py index 79e5e08b..d999c6fc 100644 --- a/GPy/testing/cgd_tests.py +++ b/GPy/testing/cgd_tests.py @@ -9,6 +9,7 @@ from GPy.inference.conjugate_gradient_descent import CGD, RUNNING import pylab import time from scipy.optimize.optimize import rosen, rosen_der +from GPy.inference.gradient_descent_update_rules import PolakRibiere class Test(unittest.TestCase): @@ -25,12 +26,12 @@ class Test(unittest.TestCase): restarts = 10 for _ in range(restarts): try: - x0 = numpy.random.randn(N) * 300 - res = opt.opt(f, df, x0, messages=0, - maxiter=1000, gtol=1e-10) - assert numpy.allclose(res[0], 0, atol=1e-3) + x0 = numpy.random.randn(N) * 10 + res = opt.opt(f, df, x0, messages=0, maxiter=1000, gtol=1e-15) + assert numpy.allclose(res[0], 0, atol=1e-5) break - except: + except AssertionError: + import ipdb;ipdb.set_trace() # RESTART pass else: @@ -46,9 +47,9 @@ class Test(unittest.TestCase): restarts = 10 for _ in range(restarts): try: - x0 = numpy.random.randn(N) * .5 + x0 = (numpy.random.randn(N) * .5) + numpy.ones(N) res = opt.opt(f, df, x0, messages=0, - maxiter=5e2, gtol=1e-2) + maxiter=1e3, gtol=1e-12) assert numpy.allclose(res[0], 1, atol=.1) break except: @@ -67,14 +68,16 @@ if __name__ == "__main__": N = 2 A = numpy.random.rand(N) * numpy.eye(N) b = numpy.random.rand(N) * 0 -# f = lambda x: numpy.dot(x.T.dot(A), x) - numpy.dot(x.T, b) -# df = lambda x: numpy.dot(A, x) - b - f = rosen - df = rosen_der - x0 = numpy.random.randn(N) * .5 + f = lambda x: numpy.dot(x.T.dot(A), x) - numpy.dot(x.T, b) + df = lambda x: numpy.dot(A, x) - b +# f = rosen +# df = rosen_der + x0 = (numpy.random.randn(N) * .5) + numpy.ones(N) + print x0 opt = CGD() + pylab.ion() fig = pylab.figure("cgd optimize") if fig.axes: ax = fig.axes[0] @@ -83,13 +86,14 @@ if __name__ == "__main__": ax = fig.add_subplot(111, projection='3d') interpolation = 40 +# x, y = numpy.linspace(.5, 1.5, interpolation)[:, None], numpy.linspace(.5, 1.5, interpolation)[:, None] x, y = numpy.linspace(-1, 1, interpolation)[:, None], numpy.linspace(-1, 1, interpolation)[:, None] X, Y = numpy.meshgrid(x, y) fXY = numpy.array([f(numpy.array([x, y])) for x, y in zip(X.flatten(), Y.flatten())]).reshape(interpolation, interpolation) ax.plot_wireframe(X, Y, fXY) xopts = [x0.copy()] - optplts, = ax.plot3D([x0[0]], [x0[1]], zs=f(x0), marker='o', color='r') + optplts, = ax.plot3D([x0[0]], [x0[1]], zs=f(x0), marker='', color='r') raw_input("enter to start optimize") res = [0] @@ -102,11 +106,7 @@ if __name__ == "__main__": if r[-1] != RUNNING: res[0] = r - p, c = opt.opt_async(f, df, x0.copy(), callback, messages=True, maxiter=1000, - report_every=20, gtol=1e-12) - - - pylab.ion() - pylab.show() + res[0] = opt.opt(f, df, x0.copy(), callback, messages=True, maxiter=1000, + report_every=7, gtol=1e-12, update_rule=PolakRibiere) pass diff --git a/GPy/util/linalg.py b/GPy/util/linalg.py index 8aab03c3..08e6fd99 100644 --- a/GPy/util/linalg.py +++ b/GPy/util/linalg.py @@ -16,7 +16,7 @@ import cPickle import types import ctypes from ctypes import byref, c_char, c_int, c_double # TODO -#import scipy.lib.lapack.flapack +#import scipy.lib.lapack import scipy as sp try: @@ -139,8 +139,9 @@ def pdinv(A, *args): L = jitchol(A, *args) logdet = 2.*np.sum(np.log(np.diag(L))) Li = chol_inv(L) - Ai = linalg.lapack.flapack.dpotri(L)[0] - Ai = np.tril(Ai) + np.tril(Ai,-1).T + Ai, _ = linalg.lapack.flapack.dpotri(L) + #Ai = np.tril(Ai) + np.tril(Ai,-1).T + symmetrify(Ai) return Ai, L, Li, logdet @@ -250,6 +251,18 @@ def tdot(*args, **kwargs): else: return tdot_numpy(*args,**kwargs) +def DSYR(A,x,alpha=1.): + N = c_int(A.shape[0]) + LDA = c_int(A.shape[0]) + UPLO = c_char('l') + ALPHA = c_double(alpha) + A_ = A.ctypes.data_as(ctypes.c_void_p) + x_ = x.ctypes.data_as(ctypes.c_void_p) + INCX = c_int(1) + _blaslib.dsyr_(byref(UPLO), byref(N), byref(ALPHA), + x_, byref(INCX), A_, byref(LDA)) + symmetrify(A,upper=True) + def symmetrify(A,upper=False): """ Take the square matrix A and make it symmetrical by copting elements from the lower half to the upper @@ -259,33 +272,38 @@ def symmetrify(A,upper=False): N,M = A.shape assert N==M c_contig_code = """ + int iN; for (int i=1; i 1e-10 and it < max_iterations): + update = (self.f(y, psi) - z)/self.fgrad_y(y, psi) + y -= update + it += 1 + if it == max_iterations: + print "WARNING!!! Maximum number of iterations reached in f_inv " + + return y def fgrad_y(self, y, psi, return_precalc = False): diff --git a/doc/Figures/tuto_kern_overview_mANOVA.png b/doc/Figures/tuto_kern_overview_mANOVA.png index f7ff5f50..255a3a80 100644 Binary files a/doc/Figures/tuto_kern_overview_mANOVA.png and b/doc/Figures/tuto_kern_overview_mANOVA.png differ diff --git a/doc/Figures/tuto_kern_overview_mANOVAdec.png b/doc/Figures/tuto_kern_overview_mANOVAdec.png index 6a1b7b73..45b7ae2a 100644 Binary files a/doc/Figures/tuto_kern_overview_mANOVAdec.png and b/doc/Figures/tuto_kern_overview_mANOVAdec.png differ diff --git a/doc/Figures/tuto_kern_overview_multadd.png b/doc/Figures/tuto_kern_overview_multadd.png index a6aa888a..72b6797b 100644 Binary files a/doc/Figures/tuto_kern_overview_multadd.png and b/doc/Figures/tuto_kern_overview_multadd.png differ diff --git a/doc/tuto_kernel_overview.rst b/doc/tuto_kernel_overview.rst index 27f895ba..391881d8 100644 --- a/doc/tuto_kernel_overview.rst +++ b/doc/tuto_kernel_overview.rst @@ -55,18 +55,18 @@ In ``GPy``, kernel objects can be added or multiplied. In both cases, two kinds * a kernel over :math:`\mathbb{R} \times \mathbb{R}`: :math:`k(x,y) = k_1(x,y) \times k_2(x,y)` * a kernel over :math:`\mathbb{R}^2 \times \mathbb{R}^2`: :math:`k(\mathbf{x},\mathbf{y}) = k_1(x_1,y_1) \times k_2(x_2,y_2)` -These two options are available in GPy under the name ``prod`` and ``prod_orthogonal`` (resp. ``add`` and ``add_orthogonal`` for the addition). Here is a quick example :: +These two options are available in GPy using the flag ``tensor`` in the ``add`` and ``prod`` functions. Here is a quick example :: k1 = GPy.kern.rbf(1,1.,2.) k2 = GPy.kern.Matern32(1, 0.5, 0.2) # Product of kernels - k_prod = k1.prod(k2) - k_prodorth = k1.prod_orthogonal(k2) + k_prod = k1.prod(k2) # By default, tensor=False + k_prodtens = k1.prod(k2,tensor=True) # Sum of kernels - k_add = k1.add(k2) - k_addorth = k1.add_orthogonal(k2) + k_add = k1.add(k2) # By default, tensor=False + k_addtens = k1.add(k2,tensor=True) .. # plots pb.figure(figsize=(8,8)) @@ -74,21 +74,21 @@ These two options are available in GPy under the name ``prod`` and ``prod_orthog k_prod.plot() pb.title('prod') pb.subplot(2,2,2) - k_prodorth.plot() - pb.title('prod_orthogonal') + k_prodtens.plot() + pb.title('tensor prod') pb.subplot(2,2,3) k_add.plot() - pb.title('add') + pb.title('sum') pb.subplot(2,2,4) - k_addorth.plot() - pb.title('add_orthogonal') + k_addtens.plot() + pb.title('tensor sum') pb.subplots_adjust(wspace=0.3, hspace=0.3) .. figure:: Figures/tuto_kern_overview_multadd.png :align: center :height: 500px -A shortcut for ``add`` and ``prod`` is provided by the usual ``+`` and ``*`` operators. Here is another example where we create a periodic kernel with some decay :: +A shortcut for ``add`` and ``prod`` (with default flag ``tensor=False``) is provided by the usual ``+`` and ``*`` operators. Here is another example where we create a periodic kernel with some decay :: k1 = GPy.kern.rbf(1,1.,2) k2 = GPy.kern.periodic_Matern52(1,variance=1e3, lengthscale=1, period = 1.5, lower=-5., upper = 5) @@ -113,7 +113,7 @@ A shortcut for ``add`` and ``prod`` is provided by the usual ``+`` and ``*`` ope :align: center :height: 300px -In general, ``kern`` objects can be seen as a sum of ``kernparts`` objects, where the later are covariance functions denied on the same space. For example, the following code :: +In general, ``kern`` objects can be seen as a sum of ``kernparts`` objects, where the later are covariance functions defined on the same space. For example, the following code :: k = (k1+k2)*(k1+k2) print k.parts[0].name, '\n', k.parts[1].name, '\n', k.parts[2].name, '\n', k.parts[3].name @@ -184,7 +184,7 @@ Let us assume that we want to define an ANOVA kernel with a Matern 3/2 kernel fo k_cst = GPy.kern.bias(1,variance=1.) k_mat = GPy.kern.Matern52(1,variance=1., lengthscale=3) - Kanova = (k_cst + k_mat).prod_orthogonal(k_cst + k_mat) + Kanova = (k_cst + k_mat).prod(k_cst + k_mat,tensor=True) print Kanova Printing the resulting kernel outputs the following :: @@ -236,14 +236,14 @@ The submodels can be represented with the option ``which_function`` of ``plot``: pb.subplot(1,5,2) pb.ylabel("= ",rotation='horizontal',fontsize='30') pb.subplot(1,5,3) - m.plot(which_functions=[False,True,False,False]) + m.plot(which_parts=[False,True,False,False]) pb.ylabel("cst +",rotation='horizontal',fontsize='30') pb.subplot(1,5,4) - m.plot(which_functions=[False,False,True,False]) + m.plot(which_parts=[False,False,True,False]) pb.ylabel("+ ",rotation='horizontal',fontsize='30') pb.subplot(1,5,5) pb.ylabel("+ ",rotation='horizontal',fontsize='30') - m.plot(which_functions=[False,False,False,True]) + m.plot(which_parts=[False,False,False,True]) .. pb.savefig('tuto_kern_overview_mANOVAdec.png',bbox_inches='tight') @@ -252,7 +252,8 @@ The submodels can be represented with the option ``which_function`` of ``plot``: :height: 250px -.. import pylab as pb +.. # code + import pylab as pb import numpy as np import GPy pb.ion()