# Copyright (c) 2012, GPy authors (see AUTHORS.txt). # Licensed under the BSD 3-clause license (see LICENSE.txt) """ Gaussian Processes regression examples """ import pylab as pb import numpy as np import GPy def toy_rbf_1d(): """Run a simple demonstration of a standard Gaussian process fitting it to data sampled from an RBF covariance.""" data = GPy.util.datasets.toy_rbf_1d() # create simple GP model m = GPy.models.GP_regression(data['X'],data['Y']) # optimize m.ensure_default_constraints() m.optimize() # plot m.plot() print(m) return m def rogers_girolami_olympics(): """Run a standard Gaussian process regression on the Rogers and Girolami olympics data.""" data = GPy.util.datasets.rogers_girolami_olympics() # create simple GP model m = GPy.models.GP_regression(data['X'],data['Y']) # optimize m.ensure_default_constraints() m.optimize() # plot m.plot(plot_limits = (1850, 2050)) print(m) return m def toy_rbf_1d_50(): """Run a simple demonstration of a standard Gaussian process fitting it to data sampled from an RBF covariance.""" data = GPy.util.datasets.toy_rbf_1d_50() # create simple GP model m = GPy.models.GP_regression(data['X'],data['Y']) # optimize m.ensure_default_constraints() m.optimize() # plot m.plot() print(m) return m def silhouette(): """Predict the pose of a figure given a silhouette. This is a task from Agarwal and Triggs 2004 ICML paper.""" data = GPy.util.datasets.silhouette() # create simple GP model m = GPy.models.GP_regression(data['X'],data['Y']) # optimize m.ensure_default_constraints() m.optimize(messages=True) print(m) return m def coregionalisation_toy2(): """ A simple demonstration of coregionalisation on two sinusoidal functions. """ X1 = np.random.rand(50,1)*8 X2 = np.random.rand(30,1)*5 index = np.vstack((np.zeros_like(X1),np.ones_like(X2))) X = np.hstack((np.vstack((X1,X2)),index)) Y1 = np.sin(X1) + np.random.randn(*X1.shape)*0.05 Y2 = np.sin(X2) + np.random.randn(*X2.shape)*0.05 + 2. Y = np.vstack((Y1,Y2)) k1 = GPy.kern.rbf(1) + GPy.kern.bias(1) k2 = GPy.kern.coregionalise(2,1) k = k1.prod_orthogonal(k2) m = GPy.models.GP_regression(X,Y,kernel=k) m.constrain_fixed('rbf_var',1.) m.constrain_positive('kappa') m.ensure_default_constraints() m.optimize('sim',max_f_eval=5000,messages=1) #m.optimize() pb.figure() Xtest1 = np.hstack((np.linspace(0,9,100)[:,None],np.zeros((100,1)))) Xtest2 = np.hstack((np.linspace(0,9,100)[:,None],np.ones((100,1)))) mean, var,low,up = m.predict(Xtest1) GPy.util.plot.gpplot(Xtest1[:,0],mean,low,up) mean, var,low,up = m.predict(Xtest2) GPy.util.plot.gpplot(Xtest2[:,0],mean,low,up) pb.plot(X1[:,0],Y1[:,0],'rx',mew=2) pb.plot(X2[:,0],Y2[:,0],'gx',mew=2) return m def coregionalisation_toy(): """ A simple demonstration of coregionalisation on two sinusoidal functions. """ X1 = np.random.rand(50,1)*8 X2 = np.random.rand(30,1)*5 index = np.vstack((np.zeros_like(X1),np.ones_like(X2))) X = np.hstack((np.vstack((X1,X2)),index)) Y1 = np.sin(X1) + np.random.randn(*X1.shape)*0.05 Y2 = -np.sin(X2) + np.random.randn(*X2.shape)*0.05 Y = np.vstack((Y1,Y2)) k1 = GPy.kern.rbf(1) k2 = GPy.kern.coregionalise(2,2) k = k1.prod_orthogonal(k2) m = GPy.models.GP_regression(X,Y,kernel=k) m.constrain_fixed('rbf_var',1.) m.constrain_positive('kappa') m.ensure_default_constraints() m.optimize() pb.figure() Xtest1 = np.hstack((np.linspace(0,9,100)[:,None],np.zeros((100,1)))) Xtest2 = np.hstack((np.linspace(0,9,100)[:,None],np.ones((100,1)))) mean, var,low,up = m.predict(Xtest1) GPy.util.plot.gpplot(Xtest1[:,0],mean,low,up) mean, var,low,up = m.predict(Xtest2) GPy.util.plot.gpplot(Xtest2[:,0],mean,low,up) pb.plot(X1[:,0],Y1[:,0],'rx',mew=2) pb.plot(X2[:,0],Y2[:,0],'gx',mew=2) return m def coregionalisation_sparse(): """ A simple demonstration of coregionalisation on two sinusoidal functions using sparse approximations. """ X1 = np.random.rand(500,1)*8 X2 = np.random.rand(300,1)*5 index = np.vstack((np.zeros_like(X1),np.ones_like(X2))) X = np.hstack((np.vstack((X1,X2)),index)) Y1 = np.sin(X1) + np.random.randn(*X1.shape)*0.05 Y2 = -np.sin(X2) + np.random.randn(*X2.shape)*0.05 Y = np.vstack((Y1,Y2)) M = 40 Z = np.hstack((np.random.rand(M,1)*8,np.random.randint(0,2,M)[:,None])) k1 = GPy.kern.rbf(1) k2 = GPy.kern.coregionalise(2,2) k = k1.prod_orthogonal(k2) + GPy.kern.white(2,0.001) m = GPy.models.sparse_GP_regression(X,Y,kernel=k,Z=Z) m.scale_factor = 10000. m.constrain_fixed('rbf_var',1.) m.constrain_positive('kappa') m.constrain_fixed('iip') m.ensure_default_constraints() m.optimize_restarts(5,robust=True,messages=1) pb.figure() Xtest1 = np.hstack((np.linspace(0,9,100)[:,None],np.zeros((100,1)))) Xtest2 = np.hstack((np.linspace(0,9,100)[:,None],np.ones((100,1)))) mean, var,low,up = m.predict(Xtest1) GPy.util.plot.gpplot(Xtest1[:,0],mean,low,up) mean, var,low,up = m.predict(Xtest2) GPy.util.plot.gpplot(Xtest2[:,0],mean,low,up) pb.plot(X1[:,0],Y1[:,0],'rx',mew=2) pb.plot(X2[:,0],Y2[:,0],'gx',mew=2) y = pb.ylim()[0] pb.plot(Z[:,0][Z[:,1]==0],np.zeros(np.sum(Z[:,1]==0))+y,'r|',mew=2) pb.plot(Z[:,0][Z[:,1]==1],np.zeros(np.sum(Z[:,1]==1))+y,'g|',mew=2) return m def multiple_optima(gene_number=937,resolution=80, model_restarts=10, seed=10000): """Show an example of a multimodal error surface for Gaussian process regression. Gene 939 has bimodal behaviour where the noisey mode is higher.""" # Contour over a range of length scales and signal/noise ratios. length_scales = np.linspace(0.1, 60., resolution) log_SNRs = np.linspace(-3., 4., resolution) data = GPy.util.datasets.della_gatta_TRP63_gene_expression(gene_number) # Sub sample the data to ensure multiple optima #data['Y'] = data['Y'][0::2, :] #data['X'] = data['X'][0::2, :] # Remove the mean (no bias kernel to ensure signal/noise is in RBF/white) data['Y'] = data['Y'] - np.mean(data['Y']) lls = GPy.examples.regression._contour_data(data, length_scales, log_SNRs, GPy.kern.rbf) pb.contour(length_scales, log_SNRs, np.exp(lls), 20) ax = pb.gca() pb.xlabel('length scale') pb.ylabel('log_10 SNR') xlim = ax.get_xlim() ylim = ax.get_ylim() # Now run a few optimizations models = [] optim_point_x = np.empty(2) optim_point_y = np.empty(2) np.random.seed(seed=seed) for i in range(0, model_restarts): kern = GPy.kern.rbf(1, variance=np.random.exponential(1.), lengthscale=np.random.exponential(50.)) + GPy.kern.white(1,variance=np.random.exponential(1.)) m = GPy.models.GP_regression(data['X'],data['Y'], kernel=kern) optim_point_x[0] = m.get('rbf_lengthscale') optim_point_y[0] = np.log10(m.get('rbf_variance')) - np.log10(m.get('white_variance')); # optimize m.ensure_default_constraints() m.optimize(xtol=1e-6,ftol=1e-6) optim_point_x[1] = m.get('rbf_lengthscale') optim_point_y[1] = np.log10(m.get('rbf_variance')) - np.log10(m.get('white_variance')); pb.arrow(optim_point_x[0], optim_point_y[0], optim_point_x[1]-optim_point_x[0], optim_point_y[1]-optim_point_y[0], label=str(i), head_length=1, head_width=0.5, fc='k', ec='k') models.append(m) ax.set_xlim(xlim) ax.set_ylim(ylim) return (models, lls) def _contour_data(data, length_scales, log_SNRs, signal_kernel_call=GPy.kern.rbf): """Evaluate the GP objective function for a given data set for a range of signal to noise ratios and a range of lengthscales. :data_set: A data set from the utils.datasets director. :length_scales: a list of length scales to explore for the contour plot. :log_SNRs: a list of base 10 logarithm signal to noise ratios to explore for the contour plot. :signal_kernel: a kernel to use for the 'signal' portion of the data.""" lls = [] total_var = np.var(data['Y']) for log_SNR in log_SNRs: SNR = 10**log_SNR length_scale_lls = [] for length_scale in length_scales: noise_var = 1. signal_var = SNR noise_var = noise_var/(noise_var + signal_var)*total_var signal_var = signal_var/(noise_var + signal_var)*total_var signal_kernel = signal_kernel_call(1, variance=signal_var, lengthscale=length_scale) noise_kernel = GPy.kern.white(1, variance=noise_var) kernel = signal_kernel + noise_kernel K = kernel.K(data['X']) total_var = (np.dot(np.dot(data['Y'].T,GPy.util.linalg.pdinv(K)[0]), data['Y'])/data['Y'].shape[0])[0,0] noise_var *= total_var signal_var *= total_var kernel = signal_kernel_call(1, variance=signal_var, lengthscale=length_scale) + GPy.kern.white(1, variance=noise_var) model = GPy.models.GP_regression(data['X'], data['Y'], kernel=kernel) model.constrain_positive('') length_scale_lls.append(model.log_likelihood()) lls.append(length_scale_lls) return np.array(lls) def sparse_GP_regression_1D(N = 400, M = 5): """Run a 1D example of a sparse GP regression.""" # sample inputs and outputs X = np.random.uniform(-3.,3.,(N,1)) Y = np.sin(X)+np.random.randn(N,1)*0.05 # construct kernel rbf = GPy.kern.rbf(1) noise = GPy.kern.white(1) kernel = rbf + noise # create simple GP model m = GPy.models.sparse_GP_regression(X, Y, kernel, M=M) m.constrain_positive('(variance|lengthscale|precision)') m.checkgrad(verbose=1) m.optimize('tnc', messages = 1) m.plot() return m def sparse_GP_regression_2D(N = 400, M = 50): """Run a 2D example of a sparse GP regression.""" X = np.random.uniform(-3.,3.,(N,2)) Y = np.sin(X[:,0:1]) * np.sin(X[:,1:2])+np.random.randn(N,1)*0.05 # construct kernel rbf = GPy.kern.rbf(2) noise = GPy.kern.white(2) kernel = rbf + noise # create simple GP model m = GPy.models.sparse_GP_regression(X,Y,kernel, M = M) # contrain all parameters to be positive (but not inducing inputs) m.constrain_positive('(variance|lengthscale|precision)') m.set('len',2.) m.checkgrad() # optimize and plot pb.figure() m.optimize('tnc', messages = 1) m.plot() print(m) return m def uncertain_inputs_sparse_regression(): """Run a 1D example of a sparse GP regression with uncertain inputs.""" # sample inputs and outputs S = np.ones((20,1)) X = np.random.uniform(-3.,3.,(20,1)) Y = np.sin(X)+np.random.randn(20,1)*0.05 likelihood = GPy.likelihoods.Gaussian(Y) Z = np.random.uniform(-3.,3.,(7,1)) k = GPy.kern.rbf(1) + GPy.kern.white(1) # create simple GP model m = GPy.models.sparse_GP(X, likelihood, kernel=k, Z=Z, X_uncertainty=S) # contrain all parameters to be positive m.constrain_positive('(variance|prec)') # optimize and plot m.optimize('tnc', max_f_eval = 1000, messages=1) m.plot() print(m) return m