import numpy as np
import pandas as pd
import matplotlib.pyplot as plt
import seaborn as sns
from scipy import stats
import arviz as az
import pymc3 as pm
import matplotlib.gridspec as gridspec
import theano.tensor as tt
%matplotlib inline
plt.rcParams['font.size']=15

def plt_legend_out(frameon=True):
    plt.legend(bbox_to_anchor=(1.05, 1), loc='upper left', borderaxespad=0, frameon=frameon)

Noyau gaussien.||x-x'||^2Est la distance carrée euclidienne.

K(x,x')=\exp{\frac{-||x-x'||^2}{w}}

Régression linéaire à noyau

y=f(x)+\epsilon

Vecteur de coefficient $ \ gamma $

f(x)=\mu=\sum_i^N\gamma_ix_i

Régression polymérique

\mu=\sum_i^N\gamma_i\phi_i(x)

$ x '$ est un nœud ou un centre de gravité

\mu=\sum_i^N\gamma_iK_i(x,x')

np.random.seed(1)
x = np.random.uniform(0, 10, size=20)
y = np.random.normal(np.sin(x), 0.2)
plt.plot(x, y, 'o')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

def gauss_kernel(x, n_knots):
    """
    Simple Gaussian radial kernel
    """
    knots = np.linspace(x.min(), x.max(), n_knots)    
    w = 2 
    return np.array([np.exp(-(x-k)**2/w) for k in knots])

Noyau gaussien.||x-x'||^2Est la distance carrée euclidienne.wSi est positif,\exp{}Le contenu est négatif.xQuandx'Quandの距離が近づくほど、大きくなる。

K(x,x')=\exp{\frac{-||x-x'||^2}{w}}

tmp = np.linspace(-5,1,100)
plt.plot(tmp,np.exp(tmp))
plt.xlabel('x')
plt.ylabel('$\exp{(x)}$')
plt.axvline(x=0,color='gray',lw=0.5)
plt.axhline(y=0,color='gray',lw=0.5)
plt.show()

n_knots = 5

gk = gauss_kernel(x,n_knots)

plt.scatter(range(n_knots),np.linspace(x.min(), x.max(), n_knots))
plt.xlabel('index')
plt.ylabel('knots')
plt.show()

plt.plot(x, y, 'o')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

plt.scatter(range(len(x)),x)
plt.xlabel('index')
plt.ylabel('x')
plt.axhline(y=np.min(x),color='gray',lw=0.5)
plt.axhline(y=np.max(x),color='gray',lw=0.5)
plt.show()

knots = np.linspace(x.min(), x.max(), n_knots)

for i in range(n_knots):
#    plt.scatter(range(len(x)),gk[i])
    plt.plot(gk[i], label='$x\'=$'+str(knots[i]))
plt.ylabel('$K(x,x\')$')
plt.xlabel('index')
plt_legend_out()

y=f(x)+\color{green}{\epsilon}=\mu+\color{green}{\epsilon}=\sum_i^N\color{red}{\gamma_i}K_i(x,x')+\color{green}{\epsilon}

K(x,x')=\exp{\frac{-||x-x'||^2}{w}}

Échantillon $ \ color {red} {\ gamma} $ de la distribution de Cauchy et $ \ color {green} {\ epsilon} $ de la distribution uniforme

with pm.Model() as kernel_model:
    gamma = pm.Cauchy('gamma', alpha=0, beta=1, shape=n_knots)
    sd = pm.Uniform('sd',0,  10)
    mu = pm.math.dot(gamma, gauss_kernel(x, n_knots))
    yl = pm.Normal('yl', mu=mu, sd=sd, observed=y)
    kernel_trace = pm.sample(10000, step=pm.Metropolis())

Multiprocess sampling (4 chains in 4 jobs)
CompoundStep
>Metropolis: [sd]
>Metropolis: [gamma]
 Sampling 4 chains, 0 divergences: 100%|██████████| 42000/42000 [00:07<00:00, 5320.97draws/s]
The number of effective samples is smaller than 10% for some parameters.

chain = kernel_trace[5000:]
pm.traceplot(chain);
plt.show()

#ppc = pm.sample_ppc(chain, model=kernel_model, samples=100)
ppc = pm.sample_posterior_predictive(chain, model=kernel_model, samples=100)

plt.plot(x, ppc['yl'].T, 'ro', alpha=0.1)

plt.plot(x, y, 'bo')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

/opt/conda/lib/python3.7/site-packages/pymc3/sampling.py:1247: UserWarning: samples parameter is smaller than nchains times ndraws, some draws and/or chains may not be represented in the returned posterior predictive sample
  "samples parameter is smaller than nchains times ndraws, some draws "
 100%|██████████| 100/100 [00:00<00:00, 574.95it/s]

new_x = np.linspace(x.min(), x.max(), 100)
k = gauss_kernel(new_x, n_knots)
gamma_pred = chain['gamma']
for i in range(100):
    idx = np.random.randint(0, len(gamma_pred))
    y_pred = np.dot(gamma_pred[idx], k)
    plt.plot(new_x, y_pred, 'r-', alpha=0.1)
plt.plot(x, y, 'bo')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

Processus gaussien

\color{red}{\mu}Est une fonction moyenne,\color{blue}{K(x,x')}Est une fonction de covariance}). jusqu'à ce pointp(\theta|x)J'ai estimé, mais en GPp(f|x)Image à estimer.

f(x)\sim \text{GP}(\color{red}{\mu(x)},\color{blue}{K(x,x')})

squared_distance = lambda x, y: np.array([[(x[i] - y[j])**2 for i in range(len(x))] for j in range(len(y))])

np.random.seed(1)
test_points = np.linspace(0, 10, 100)
cov = np.exp(-squared_distance(test_points, test_points))
plt.plot(test_points, stats.multivariate_normal.rvs(cov=cov, size=6).T)
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

Le bruit est modélisé en ajustant les éléments diagonaux de la matrice de covariance afin qu'ils ne deviennent pas 1.

\begin{eqnarray}
K_{i,j}=\left\{ \begin{array}{ll}
\eta\exp{(-\rho D)} & (i\neq j) \\
\eta+\sigma & (i=j)
\end{array} \right.
\end{eqnarray}

np.random.seed(1)
eta = 1
rho = 0.5
sigma = 0.03
D = squared_distance(test_points, test_points)

cov = eta * np.exp(-rho * D)
diag = eta * sigma

np.fill_diagonal(cov, diag)

for i in range(6):
    plt.plot(test_points, stats.multivariate_normal.rvs(cov=cov))
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

/opt/conda/lib/python3.7/site-packages/scipy/stats/_multivariate.py:660: RuntimeWarning: covariance is not positive-semidefinite.
  out = random_state.multivariate_normal(mean, cov, size)

Densité de prédiction ex post

p(f(X_*|X_*,X,y))\sim N(\mu_*,\Sigma_*)

\begin{eqnarray}
\mu_* &=& K_*^TK^{-1}y\\
\Sigma_* &=& \color{red}{K_{**}}-\color{green}{K_*}^TK^{-1}\color{green}{K_*}\\
K &=& K(X,X)\\
\color{red}{K_{**}} &=& K(X_*,X_*)\\
\color{green}{K_*} &=& K(X,X_*)
\end{eqnarray}

La différence entre $ X $ et $ X_ \ ast $ est grande → $ \ color {green} {K_ \ ast} = K (X, X_ \ ast) $ s'approche de zéro → $ \ color {green} {K_ \ ast } K ^ {-1} \ color {green} {K_ \ ast} $ s'approche également de zéro → $ \ Sigma_ \ ast = \ color {red} {K_ {\ ast \ ast}} - \ color {green} { K_ \ ast} K ^ {-1} \ color {green} {K_ \ ast} $ devient plus grand. Autrement dit, une fonction éloignée du point de données a une grande incertitude.

np.random.seed(1)

K_oo = eta * np.exp(-rho * D) 

D_x = squared_distance(x, x)
K = eta * np.exp(-rho * D_x)
diag_x = eta + sigma
np.fill_diagonal(K, diag_x)

D_off_diag = squared_distance(x, test_points)
K_o = eta * np.exp(-rho * D_off_diag)

# Posterior mean
mu_post = np.dot(np.dot(K_o, np.linalg.inv(K)), y)
# Posterior covariance
SIGMA_post = K_oo - np.dot(np.dot(K_o, np.linalg.inv(K)), K_o.T)


for i in range(100):
    fx = stats.multivariate_normal.rvs(mean=mu_post, cov=SIGMA_post)
    plt.plot(test_points, fx, 'r-', alpha=0.1)

plt.plot(x, y, 'o')
 
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

Démontage Colleskey

Puisque le calcul de la matrice inverse nécessite un montant de calcul de l'ordre de $ O (n ^ 3) $, le montant de calcul ci-dessus est fastidieux. Par conséquent, "Cholesky décompoosition" est utilisé.

np.random.seed(1)
eta = 1
rho = 0.5
sigma = 0.03

# This is the true unknown function we are trying to approximate
f = lambda x: np.sin(x).flatten()

# Define the kernel
def kernel(a, b):
    """ GP squared exponential kernel """
    D = np.sum(a**2,1).reshape(-1,1) + np.sum(b**2,1) - 2*np.dot(a, b.T)
    return eta * np.exp(- rho * D)

N = 20         # number of training points.
n = 100         # number of test points.

# Sample some input points and noisy versions of the function evaluated at
# these points. 
X = np.random.uniform(0, 10, size=(N,1))
y = f(X) + sigma * np.random.randn(N)

K = kernel(X, X)
L = np.linalg.cholesky(K + sigma * np.eye(N))

# points we're going to make predictions at.
Xtest = np.linspace(0, 10, n).reshape(-1,1)

# compute the mean at our test points.
Lk = np.linalg.solve(L, kernel(X, Xtest))
mu = np.dot(Lk.T, np.linalg.solve(L, y))

# compute the variance at our test points.
K_ = kernel(Xtest, Xtest)
sd_pred = (np.diag(K_) - np.sum(Lk**2, axis=0))**0.5


plt.fill_between(Xtest.flat, mu - 2 * sd_pred, mu + 2 * sd_pred, color="r", alpha=0.2)
plt.plot(Xtest, mu, 'r', lw=2)
plt.plot(x, y, 'o')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

import warnings
warnings.filterwarnings('ignore')

with pm.Model() as GP:
    mu = np.zeros(N)
    eta = pm.HalfCauchy('eta', 5)
    rho = pm.HalfCauchy('rho', 5)
    sigma = pm.HalfCauchy('sigma', 5)
    
    D = squared_distance(x, x)
    
    K = tt.fill_diagonal(eta * pm.math.exp(-rho * D), eta + sigma)
    
    obs = pm.MvNormal('obs', mu, cov=K, observed=y)

    test_points = np.linspace(0, 10, 100)
    D_pred = squared_distance(test_points, test_points)
    D_off_diag = squared_distance(x, test_points)
    
    K_oo = eta * pm.math.exp(-rho * D_pred)
    K_o = eta * pm.math.exp(-rho * D_off_diag)
    
    mu_post = pm.Deterministic('mu_post', pm.math.dot(pm.math.dot(K_o, tt.nlinalg.matrix_inverse(K)), y))
    SIGMA_post = pm.Deterministic('SIGMA_post', K_oo - pm.math.dot(pm.math.dot(K_o, tt.nlinalg.matrix_inverse(K)), K_o.T))
    
    start = pm.find_MAP()
    trace = pm.sample(1000, start=start)

 logp = 15.78, ||grad|| = 1.6532e-05: 100%|██████████| 22/22 [00:00<00:00, 647.40it/s]  
Auto-assigning NUTS sampler...
Initializing NUTS using jitter+adapt_diag...
Multiprocess sampling (4 chains in 4 jobs)
NUTS: [sigma, rho, eta]
 Sampling 4 chains, 0 divergences: 100%|██████████| 6000/6000 [01:37<00:00, 61.74draws/s]

varnames = ['eta', 'rho', 'sigma']
chain = trace[100:]
pm.traceplot(chain, varnames)
plt.show()

pm.summary(chain, varnames).round(4)

	mean	sd	hpd_3%	hpd_97%	mcse_mean	mcse_sd	ess_mean	ess_sd	ess_bulk	ess_tail	r_hat
eta	2.729	3.053	0.234	7.215	0.082	0.060	1370.0	1303.0	1494.0	1730.0	1.0
rho	0.132	0.056	0.055	0.233	0.001	0.001	1396.0	1354.0	1470.0	1622.0	1.0
sigma	0.001	0.000	0.000	0.001	0.000	0.000	1297.0	1254.0	1631.0	1790.0	1.0

y_pred = [np.random.multivariate_normal(m, S) for m,S in zip(chain['mu_post'][::5], chain['SIGMA_post'][::5])]

for yp in y_pred:
    plt.plot(test_points, yp, 'r-', alpha=0.1)

plt.plot(x, y, 'bo')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

Periodic Kernel

periodic = lambda x, y: np.array([[np.sin((x[i] - y[j])/2)**2 for i in range(len(x))] for j in range(len(y))])

with pm.Model() as GP_periodic:
    mu = np.zeros(N)
    eta = pm.HalfCauchy('eta', 5)
    rho = pm.HalfCauchy('rho', 5)
    sigma = pm.HalfCauchy('sigma', 5)
    
    P = periodic(x, x)
    
    K = tt.fill_diagonal(eta * pm.math.exp(-rho * P), eta + sigma)
    
    obs = pm.MvNormal('obs', mu, cov=K, observed=y)

    test_points = np.linspace(0, 10, 100)
    D_pred = periodic(test_points, test_points)
    D_off_diag = periodic(x, test_points)
    
    K_oo = eta * pm.math.exp(-rho * D_pred)
    K_o = eta * pm.math.exp(-rho * D_off_diag)
    
    mu_post = pm.Deterministic('mu_post', pm.math.dot(pm.math.dot(K_o, tt.nlinalg.matrix_inverse(K)), y))
    SIGMA_post = pm.Deterministic('SIGMA_post', K_oo - pm.math.dot(pm.math.dot(K_o, tt.nlinalg.matrix_inverse(K)), K_o.T))
    
    start = pm.find_MAP()
    trace = pm.sample(1000, start=start)

/opt/conda/lib/python3.7/site-packages/theano/tensor/basic.py:6611: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
  result[diagonal_slice] = x
 logp = 23.985, ||grad|| = 1.9188: 100%|██████████| 18/18 [00:00<00:00, 797.56it/s]  
Auto-assigning NUTS sampler...
Initializing NUTS using jitter+adapt_diag...
Multiprocess sampling (4 chains in 4 jobs)
NUTS: [sigma, rho, eta]
 Sampling 4 chains, 0 divergences: 100%|██████████| 6000/6000 [01:01<00:00, 98.19draws/s]

varnames = ['eta', 'rho', 'sigma']
chain = trace[100:]
pm.traceplot(chain, varnames);

y_pred = [np.random.multivariate_normal(m, S) for m,S in zip(chain['mu_post'][::5], chain['SIGMA_post'][::5])]

for yp in y_pred:
    plt.plot(test_points, yp, 'r-', alpha=0.1)

plt.plot(x, y, 'bo')
plt.xlabel('$x$', fontsize=16)
plt.ylabel('$f(x)$', fontsize=16, rotation=0)
plt.show()

/opt/conda/lib/python3.7/site-packages/ipykernel_launcher.py:1: RuntimeWarning: covariance is not positive-semidefinite.
  """Entry point for launching an IPython kernel.

Retour du processus gaussien avec PyMC3 Notes personnelles

Processus gaussien

Matériel de référence