# Brendan Hasz

Data Scientist at

# Bayesian Hyperparameter Optimization using Gaussian Processes

28 Mar 2019 - Tags: bayesian, prediction, and optimization

Most machine learning models have several hyperparameters - values which can be tuned to change the way the learning process for that algorithms works. Changing these hyperparameters usually results in different predictive performance of the algorithm. For example, we might want to find the learning rate which gives us the highest $$R^2$$ value. Unfortunately, one combination of settings isn’t universally optimal even for the same algorithm: the best hyperparameters for one dataset are likely to be different than the best hyperparameters for another!

Manually searching for the best combination of hyperparameters for your model and dataset can take a lot of time and effort. One automated method which works pretty well is trying out a bunch of random combinations of hyperparameters and using the combination which gives the best results. However, there’s an even more efficient way to optimize the hyperparameters: using Bayesian optimization!

With Bayesian optimization, we use a “surrogate” model to estimate the performance of our predictive algorithm as a function of the hyperparameter values. This surrogate model is then used to select the next hyperparameter combination to try. Here we’ll use a Gaussian process as the surrogate model, but there are other alternatives such as random forests and tree Parzen estimators.

In this post we’ll first build a Python class for opimizing an(y) expensive function (in our case, the cross-validated predictive performance), and then a function which uses that class to find the optimal hyperparameters for any sklearn estimator. Finally, we’ll put it to use and find the optimal hyperparameters for CatBoost which allow us to best predict diabetes disease progression!

Outline

First, let’s import the packages we’ll use, and set some settings.

import numpy as np
import pandas as pd
import matplotlib as mpl
import matplotlib.pyplot as plt

from sklearn.pipeline import Pipeline
from sklearn.impute import SimpleImputer
from sklearn.preprocessing import RobustScaler

# Plot settings
%matplotlib inline
%config InlineBackend.figure_format = 'svg'
mpl.rcParams['image.cmap'] = 'viridis'


We’ll also be using CatBoost for prediction, so let’s install and import that as well.

!pip install -q catboost
from catboost import CatBoostRegressor


A more complete version of the code we’ll be working with here is available on my GitHub. We’ll also import the two relevant components from that repository which this post shows how to build:

!pip install git+http://github.com/brendanhasz/dsutils.git
from dsutils.optimization import GaussianProcessOptimizer
from dsutils.optimization import optimize_params


## The Math

Bayesian optimization uses a surrogate model to estimate the function to be optimized. We’ll use a Gaussian process because it gives us not just an estimate of the function, but also information about how uncertain that estimate is. We need this uncertainty information because when attempting to find the best parameter combination, we want to strike a balance between exploration and exploitation. That is, we want to explore areas of hyperparameter-space which we haven’t tried yet (i.e., where the model is highly uncertain as to the performance score), but we also want to exploit areas where we’re more certain that the score is good, because those areas are more likely to be where the actual best parameter combination lies.

A Gaussian process models the dependent variable $$\mathbf{y}$$ (in our case, the cross-validated performance) as being drawn from a $$N$$-dimensional multivariate normal distribution:

$\mathbf{y} \sim \mathcal{N}(\mu, ~ \Sigma)$

We’ll just normalize the data such that it has a mean of 0, and use $$mu=0$$. The covariance matrix, $$\Sigma$$, of that normal distribution is an $$N \times N$$ matrix defined by the independent variables $$x$$ (in our case, the hyperparameter values):

$\Sigma_{i,j} = K(x_i, x_j)$

Where $$K$$ is some “kernel” function. We’ll use the rational quadratic kernel (though there are tons of different options):

$K(x_i, x_j) = \sigma^2 \left( 1 + \frac{(x_i-x_j)^2}{2 \alpha \ell} \right)^{-\alpha}$

and $$\sigma$$, $$\alpha$$, and $$\ell$$ are parameters which are optimized during the fitting of the Gaussian process.

For a more intuitive and less math-in-your-face overview of Gaussian processes, take a look at my previous post on them.

If we’ve already sampled some points (hyperparameters and the scores they resulted in), then we can fit a Gaussian process to that data, and get an estimate of our model’s performance as a function of the hyperparameters. For example, in the image below, the cross-validated error of the algorithm is on the y-axis, and a hyperparameter value is on the x-axis. The gray dots show the error for hyperparameters which have been tried. Also shown is the Gaussian process’s estimate as to the error over all hyperparameter combinations (blue line) and its 1 sigma confidence interval (shaded area).

But really where the Gaussian process comes in handy is when we want to figure out what combination of hyperparameters we should try next! To determine what point to sample next, we can find the hyperparameters which maximize an “acquisition function”. The acquisition function is a function that when evaluated at $$\mathbf{x}$$ (some combination of hyperparameters), tells us how advantagous it would be to evaluate our expensive function $$f$$ at that point. That way, we can use the acquisition function to find the next combination of hyperparameters we should try!

There are a few different functions which we could use for the acquisition function, including the probability of improvement, the expected improvement, and the upper confidence bound. Here we’ll use the expected improvement as our acquisition function.

The expected improvement for some combination of hyperparameters $$\mathbf{x}$$ is, like the name suggests, the average improvement that we expect from that combination of hyperparameters over the best set we’ve found so far ($$\hat{\mathbf{x}}$$):

$EI(\mathbf{x}) = \mathbb{E}[\max (0, ~ f(\mathbf{x})-f(\hat{\mathbf{x}})) ]$

where $$f(\mathbf{x})$$ is our Gaussian process’ estimation as to our model’s performance with hyperparameter combination $$\mathbf{x}$$, and $$f(\hat{\mathbf{x}})$$ is the best performance that we’ve actually acheived so far.

How do we actually compute that? The Gaussian process is modeling the probability of our model’s performance ($$f$$) as a function of the hyperparameters ($$\mathbf{x}$$), and so at any value of $$\mathbf{x}$$, it gives us a normal distribution for its prediction of the value of $$f$$:

$p(f(\mathbf{x})|\mathbf{x}) ~ \sim ~ \mathcal{N}(\mu(\mathbf{x}), \sigma(\mathbf{x}))$

So, we can integrate that probability distribution (times the improvement magnitude) above the value of our current best performance value. This gives us how much of an improvement we can expect with hyperparameters $$\mathbf{x}$$ over our current best, $$\hat{\mathbf{x}}$$.

\begin{align} EI(\mathbf{x}) &= \int_{f(\hat{\mathbf{x}})}^\infty p(f(\mathbf{x})|\mathbf{x}) (f(\mathbf{x})-f(\hat{\mathbf{x}})) df(\mathbf{x}) \\ &= \int_{f(\hat{\mathbf{x}})}^\infty\mathcal{N}(f(\mathbf{x})|\mu(\mathbf{x}), \sigma(\mathbf{x})) ~ (f(\mathbf{x})-f(\hat{\mathbf{x}})) ~ df(\mathbf{x}) \\ \end{align}

After “applying some tedious integration by parts” (haha, Jones et al., 1998), we have an analytical solution:

$EI(\mathbf{x}) = (\mu(\mathbf{x})-f(\hat{\mathbf{x}}))\Phi(z) + \sigma(\mathbf{x}) \phi(z)$

where $$\Phi$$ is the cumulative distribution function of the standard normal distribution, $$\phi$$ is the probability density function of the standard normal, and $$z$$ is the scaled difference between the Gaussian process mean and our current best performance:

$z = \frac{\mu(\mathbf{x})-f(\hat{\mathbf{x}})}{\sigma(\mathbf{x})}$

Using our Gaussian process to estimate $$\mu(\mathbf{x})$$ and $$\sigma(\mathbf{x})$$, we can then search for the $$\mathbf{x}$$ which we expect to give us the best expected improvement if we take our next sample there:

$\mathbf{x}_{t+1} = \arg \max_{\mathbf{x}_{t+1}} EI(\mathbf{x}_{t+1})$

For more information, Brochu et al., 2010 is a great tutorial on Bayesian optimization, which includes an intro to Gaussian processes and info about several different types of acquisition functions. But enough math - on to the code!

## Bayesian Optimization

Bayesian optimization isn’t specific to finding hyperparameters - it lets you optimize any expensive function. That includes, say, the parameters of a simulation which takes a long time, or the configuration of a scientific research study, or the appearance of a website during an A/B test. Before we write code to optimize our hyperparameters, we’ll build a system which can optimize any expensive function using Bayesian optimization.

### The code

To optimize our expensive function, let’s build a python class which we can use to keep track of the hyperparameter combinations we’ve sampled, the resulting error, and then suggest the next combination of hyperparameters that we should try based on that information.

When initializing the optimizer, the user should define the lower and upper bounds of the parameters to optimize (so our optimizer can search some confined space!). Also, the user should be able to specify whether they want to maximize or minimize the function (we’ll do that via a minimize arg).

For example, to create an optimizer which finds the maximum of a function with 2 parameters, the first a float between 0 and 1, and the second an integer between 10 and 100, the user should be able to do:

gpo = GaussianProcessOptimizer([0, 10], [1, 100],
minimize=False)


So to start, let’s build the class definition and the constructor (which defines how one initializes the object, as above):

class GaussianProcessOptimizer():
"""Bayesian function optimizer which uses a Gaussian process
to model the expensive function, and expected improvement as
the acquisition function.
"""

def __init__(self, lb, ub, minimize=True):
"""Gaussian process-based optimizer

Parameters
----------
lb : list
Lower bound for each parameter.
ub : list
Upper bound for each parameter.
minimize : bool
Whether to minimize (True) or maximize (False).
"""

# Store parameters
self.lb = lb
self.ub = ub
self.minimize = minimize
self.db = [ub[i]-lb[i] for i in range(self.num_dims)]
self.bounds = [(lb[i], ub[i]) for i in range(self.num_dims)]

# Gaussian process to use for estimating the function
self.gp = GaussianProcessRegressor(
alpha=0.0,
n_restarts_optimizer=10,
)

# Keep track of points so far, and the best
self.x = []
self.y = []
self.opt_x = None
if minimize:
self.opt_y = np.inf
else:
self.opt_y = -np.inf


The class will also need a function to add points to the history, and the resulting function value corresponding to that point. This function should allow multiple y values per x value, because when we use it for estimating the cross-validated scores, we’ll have a different score for each fold! Also, the function should keep track of the point corresponding to the best y value which has been sampled so far. We’ll add this function to the GaussianProcessOptimizer class:

def add_point(self, x, y):
"""Add a point to the history of sampled points."""

# Append to sample record
if isinstance(y, list): #repeated x values
for ty in y:
self.x.append(x)
self.y.append(ty)
ty = np.array(y).mean()
else:
self.x.append(x)
self.y.append(y)
ty = y

# Store best point so far
if self.minimize:
if ty < self.opt_y:
self.opt_y = ty
self.opt_x = x
else:
if ty > self.opt_y:
self.opt_y = ty
self.opt_x = x


The meat of the optimizer is its ability to fit a Gaussian process to the sampled points, so we’ll add a private function to do that fitting. We’ll normalize the y-values, which will cause our Gaussian process to assume that, in areas of parameter space which we have not explored yet, the y-values are roughly equal to the mean of the y-values for the points which we have sampled. The way in which we normalize y will need to be kept track of, so that we can un-normalize the predictions of the Gaussian process.

We’ll also normalize the x-values so that we have to worry less about the exact value of the length-scale parameter of the Gaussian process (see my previous post on Gaussian processes to see why that can be a pain). Let’s add to the GaussianProcessOptimizer class a method to fit the Gaussian process:

def _fit_gp(self, step=None):
"""Fit the Gaussian process to data."""

# Normalize y
self._y_mean = y.mean()
self._y_std = y.std()
y = (y-self._y_mean)/self._y_std

# Normalize x
for iD in range(self.num_dims):
x[:, iD] = (x[:, iD]-self.lb[iD]) / self.db[iD]

# Fit the Gaussian process
self.gp = self.gp.fit(x, y)


Our optimizer will also need to be able use the Gaussian process to predict the y-values (e.g. the cross-validated performance) for a given x-value (e.g. the hyperparameter values). We need to normalize the new x values in the same way we did when fitting the Gaussian process (above), and un-normalize the predicted y-values as discussed above. Let’s another private method to the class which performs that prediction:

def _pred_gp(self, x, return_std=False):
"""Predict y with the Gaussian process."""

# Normalize x
for iD in range(self.num_dims):
x[:, iD] = (x[:, iD] - self.lb[iD]) / self.db[iD]

# Predict y
y, y_std = self.gp.predict(x, return_std=True)

# Convert y back to true scale
y = y*self._y_std+self._y_mean
y_std = y_std*self._y_std

# Return std dev if requested
if return_std:
return y, y_std
else:
return y


The last key peice of the optimizer is the acquisition function. Let’s add one last private method to the GaussianProcessOptimizer class which uses the Gaussian process’ estimate and uncertainty as to the y-values to compute the expected improvement:

def _expected_improvement(self, x):
"""Compute the expected improvement at x."""

# Predict performance at x
mu, sigma = self._pred_gp(x.reshape(-1, self.num_dims),
return_std=True)

# Compute and return expected improvement
flip = np.power(-1, self.minimize)
z = flip*(mu-self.opt_y)/sigma
return flip*(mu-self.opt_y)*norm.cdf(z) + sigma*norm.pdf(z)


Now that our optimizer is able to fit the Gaussian process to our data, we need it to be able to suggest points to sample. The easiest method of suggesting points is just generating a random point that’s within the parameter bounds:

def random_point(self, get_dict=False):
"""Get a random point within the bounds."""
return np.random.uniform(self.lb, self.ub)


But what we really want is for the optimizer to suggest a point which is either likely to have a good y-value, or a point for which we’re highly uncertain as to the y-values in that area of parameter space. We’ll add to the GaussianProcessOptimizer class a method which first fits a Gaussian process to the points sampled so far, uses that fit Gaussian process to compute the expected improvement, and then searches for the x-values which result in the best expected improvement:

def next_point(self):
"""Get the point with the highest expected improvement."""

# Fit the Gaussian process to samples so far
self._fit_gp()

# Find x with greatest expected improvement
x = self.random_point()
best_score = np.inf
n_restarts = 10
for iR in range(n_restarts):

# Maximize expected improvement
res = minimize(lambda x: -self._expected_improvement(x),
self.random_point(),
method='L-BFGS-B',
bounds=self.bounds)

# Keep x if it's the best so far
if res.fun < best_score:
best_score = res.fun
x = res.x

# Return x with highest expected improvement
return x


After sampling as many points as we have time to sample, we’ll want the optimizer to spit out the point which results in the best y-value. There’s two ways we could do this. The simplest way would be for the optimizer to simply search the history of sampled points to find the point with the highest y-value. However, a different method would be to use the Gaussian process to find the point with the best predicted y-value. We’ll add to the GaussianProcessOptimizer class a function which takes a expected argument that allows the user to choose between the two options. When expected=True (the default), the opimizer will search for the point which has the best y-value, as predicted by the Gaussian process. When expected=False, the optimizer object will simply return the point in the sample history which had the highest y-value.

def best_point(self, expected=True):

# Return best point which was actually sampled
if not expected:
return self.x[self.y.index(min(self.y))]

# Fit the Gaussian process to samples so far
self._fit_gp()

# Find x with greatest expected score
flip = np.power(-1, self.minimize)
rx = x.reshape(-1,self.num_dims)
score_func = lambda x: flip*self._pred_gp(rx)
x = self.random_point()
best_score = np.inf
n_restarts = 10
for iR in range(n_restarts):

# Maximize expected improvement
res = minimize(score_func,
self.random_point(),
method='L-BFGS-B',
bounds=self.bounds)

# Keep x if it's the best so far
if res.fun < best_score:
best_score = res.fun
x = res.x

# Return x with highest expected value
return x


Finally, we want a way to visualize the Gaussian process’ estimate of the expensive function’s value. We’ll add to the optimizer class a method which plots the sampled points along with the Gaussian process’ estimate of the function value in either one or two dimensions:

def plot_surface(self, x_dim=0, y_dim=None, res=100):
"""Plot the estimated surface of the function"""

# Fit the Gaussian process to points so far
self._fit_gp()

# 1D plot
if y_dim is None:

# Predict y as a fn of x
res = 100 #resolution
x_pred = np.ones((res, self.num_dims))
x_pred *= (np.array(self.bounds)
.mean(axis=1)
.reshape(-1, self.num_dims))
x_pred[:,x_dim] = np.linspace(self.lb[x_dim],
self.ub[x_dim], res)
y_pred, y_err = self._pred_gp(x_pred, return_std=True)

# Plot the Gaussian process' estimate of the function
plot_err(x_pred[:, x_dim], y_pred, y_err)

# Plot the sampled points
for iP in range(len(self.x)):
plt.plot(self.x[iP][x_dim],
self.y[iP], '.', color='0.6')

# 2D plot
else:

# Predict y as a fn of x
res = 100 #resolution
x_pred = np.ones((res*res, self.num_dims))
x_pred *= (np.array(self.bounds)
.mean(axis=1)
.reshape(-1, self.num_dims))
xp, yp = np.meshgrid(
np.linspace(self.lb[x_dim], self.ub[x_dim], res),
np.linspace(self.lb[y_dim], self.ub[y_dim], res))
x_pred[:,x_dim] = xp.reshape(-1)
x_pred[:,y_dim] = yp.reshape(-1)
y_pred = self._pred_gp(x_pred, return_std=False)

# Plot the Gaussian process
plt.imshow(y_pred.reshape((res, res)), aspect='auto',
interpolation='bicubic', origin='lower',
extent=(self.lb[x_dim], self.ub[x_dim],
self.lb[y_dim], self.ub[y_dim]))
plt.colorbar()

# Plot the sampled points
for iP in range(len(self.x)):
plt.plot(self.x[iP][x_dim],
self.x[iP][y_dim],
'.', color='0.6')


### Minimizing a 1D Function

Now we can find the minimum (or maximum) of any expensive function with our Bayesian optimizer. Supose we have some expensive function (the function below isn’t expensive, of course, but is just for demonstration purposes):

# Some 1D function
func = lambda x: -np.sin(x)/x + 0.1*np.random.randn()


We can use the optimizer class we just created to find the minimum of that function in as few steps as possible. The optimizer lets us sample random points in the range:

# Create an optimizer object
# (using the class we just created!)
gpo = GaussianProcessOptimizer([-10], [10])

# Randomly sample points
for i in range(10):

# Get a new random point in the range
new_params = gpo.random_point()

# Compute the function value at that point
# (this is usually the expensive part)
value = func(new_params)

# Store the outcome

# Plot the function estimate
gpo.plot_surface()


But more importantly, it provides suggestions as to where to sample next, in order to most effectively minimize the function:

# Find the minimum w/ as few steps as possible
for i in range(10):

# Get a new random point in the range
new_params = gpo.next_point()

# Compute the function value at that point
# (this is usually the expensive part)
value = func(new_params)

# Store the outcome

# Plot the function estimate
gpo.plot_surface()


Notice how when sampling the points the optimizer suggests, the samples concentrate around the minimum of the function, allowing us to better-explore promising areas of parameter space.

### Minimizing a 2D Function

Our optimizer would only be moderately useful if it could only optimize one parameter at a time! Luckily Gaussian processes can handle multiple dimensions, and therefore so can our optimizer. For example, suppose we have an expensive-to-evaluate two-dimensional function (again, this isn’t expensive but just for demonstration purposes):

# Some 2D function
func = lambda x: (-np.sin(x[0])/x[0]
- np.sin(x[1])/x[1]
+ 0.1*np.random.randn())


We can create a 2D optimizer and make some random samples in exactly the same way as before:

# Create an optimizer object
gpo = GaussianProcessOptimizer([-10, -10], [10, 10])

# Perform a few random samples
for i in range(40):

# Get a new random point in the range
new_params = gpo.random_point()

# Compute the function value at that point
value = func(new_params)

# Store the outcome

# Plot the surface
gpo.plot_surface(x_dim=0, y_dim=1)


And we can also make directed samples in the same way as before:

# Sample directed by the optimizer
for i in range(10):

# Point suggested by optimizer
new_params = gpo.next_point()

# Compute the function value at that point
value = func(new_params)

# Store the outcome

# Plot the surface
gpo.plot_surface(x_dim=0, y_dim=1)


Notice how the optimizer now focuses on promising areas, occasionally exploring the more unexplored areas of parameter-space. Also keep in mind that the GaussianProcessOptimizer isn’t limited to just 1 or 2 dimensions - in theory it can handle as many dimensions as you can throw at it. But of course the curse of dimensionality will catch up with you fairly quickly and you’ll need an inordinate number of samples to perform effective optimization.

## Hyperparameter Optimization

Now that we have a Bayesian optimizer, we can create a function to find the hyperparameters of a machine learning model which optimize the cross-validated performance. All this function needs is the x and y data, the predictive model (in the form of an sklearn Estimator), and the hyperparameter bounds. The user should also be able to specify what metric to optimize (e.g. mean squared error or accuracy), in addition to whether that metric should be maximized or minimized. This is because some metrics are better when lower, like mean squared error, while others are better when higher, like the coefficient of determination. Users should also be able to specify how many samples to be taken, and how many random samples to take before switching to Bayesian optimization. This function won’t be a method of GaussianProcessOptimizer, but rather a stand-alone function which uses that class.

def optimize_params(X, y, model, bounds,
metric=make_scorer(mean_squared_error),
minimize=True,
n_splits=3,
shuffle=True,
max_evals=50,
n_random=5):
"""Optimize model parameters using cross-fold validation.

Parameters
----------
X : pandas DataFrame
Independent variable values (features)
y : pandas Series
Dependent variable values (target)
model : sklearn Estimator
Predictive model to optimize
bounds : dict
Parameter bounds.
metric : sklearn scorer
Metric to use for evaluation.
minimize : bool
Whether to minimize metric.
If true, minimize; if false, maximize.
n_splits : int
Number of cross-validation folds.
shuffle : bool
Whether to shuffle samples before splitting into CV folds.
max_evals : int
Max number of cross-validation evaluations to perform.
n_random : int
Number of evaluations to use random parameter combinations
before switching to Bayesian global optimization.

Returns
-------
opt_params : dict
Optimal parameters.
optimizer : dsutils.optimization.GaussianProcessOptimizer
Optimizer used to select the points.  Contains the history
of all points which were sampled.
"""

# Collect info about parameters to optimize
Np = len(bounds) #number of parameters
step_params = [e for e in bounds]
steps = [e.split('__')[0] for e in step_params]
params = [e.split('__')[1] for e in step_params]
lb = [bounds[e][0] for e in step_params]
ub = [bounds[e][1] for e in step_params]

# Initialize the Gaussian process optimizer
gpo = GaussianProcessOptimizer(lb, ub, minimize=minimize)

# Create a cross-fold generator
kf = KFold(n_splits=n_splits, shuffle=shuffle)

# Search for optimal parameters
for i in range(max_evals):

# Get next set of parameters to try
if i < n_random:
new_params = gpo.random_point()
else:
new_params = gpo.next_point()

# Modify model to use new parameters
for iP in range(Np):
tP = {params[iP]: new_params[iP]}
model.named_steps[steps[iP]].set_params(**tP)

# Compute and store cross-validated metric
scores = cross_val_score(model, X, y, cv=kf,
scoring=scorer, n_jobs=n_jobs)

# Store parameters and scores

# Return optimal parameters and the optimizer object used
opt_params = dict(zip(step_params, gpo.best_point()))
return opt_params, gpo


### Optimizing One Hyperparameter

Let’s try the hyperparameter optimizer out on some real data. We’ll use the Diabetes dataset, and try to predict the severity of the progression of patients’ diabetes from variables such as age, sex, BMI, blood pressure, and blood serum measurements. Sklearn comes packaged with the dataset, so we’ll load it using sklearn:

# Load the diabetes dataset
X_data = pd.DataFrame(diabetes['data'])
y_data = pd.Series(diabetes['target'], X_data.index)
y_data = (y_data-y_data.mean())/y_data.std()


We’ll build an sklearn data processing and prediction pipeline in the same way as one normally would when working with sklearn:

# Prediction pipeline
catboost = Pipeline([
('scaler', RobustScaler()),
('imputer', SimpleImputer(strategy='mean')),
('regressor', CatBoostRegressor(verbose=False,
loss_function='RMSE',
learning_rate=0.1))
])


However, we now want to find the optimal learning rate for our dataset. Using the function we created above, we can specify the range of learning rates to search using the bounds parameter. The bounds are specified using a dictionary, where the values are a tuple containing the lower and upper bound, and the keys are a string with the corresponding parameter name. Note that the parameter name is the name of the step in the pipeline, and then the parameter name within that step which we want to optimize, separated by a double-underscore. We’ll optimize CatBoost’s learning rate to find the learning rate which gives us the best predictive performance.

# Parameter bounds
bounds = {
'regressor__learning_rate': [0.01, 0.9],
}


Now, all we have to do is call the optimize_params function to find the optimal learning rate!

# Find the optimal parameters
opt_params, gpo = optimize_params(
X_data, y_data, catboost, bounds,
max_evals=20, n_random=0, n_grid=20)


Now, we have the parameter value which the optimizer estimates is best for our dataset:

opt_params

{'regressor__learning_rate': 0.0263}


And we can also plot all the parameter values and their corresponding scores:

# Plot the score against the parameter value
gpo.plot_surface()


### Optimizing Multiple Hyperparameters

Just like the Bayesian optimizer, our hyperparameter optimizer can handle multiple dimensions - which means we can optimize multiple parameters at the same time. This time let’s try optimizing two of CatBoost’s hyperparameters: the learning rate and the leaf regularization parameter.

# CatBoost pipeline
catboost = Pipeline([
('scaler', RobustScaler()),
('regressor', CatBoostRegressor(verbose=False,
loss_function='RMSE',
learning_rate=0.1,
l2_leaf_reg=2.0))
])

# Parameter bounds
bounds = {
'regressor__learning_rate': [0.01, 0.5],
'regressor__l2_leaf_reg': [0.01, 0.5],
}

# Find the optimal parameters
opt_params, gpo = optimize_params(
X_data, y_data, catboost, bounds,
max_evals=60, n_random=30)


This gives us an estimate of the best combination of parameter values:

opt_params

{'regressor__learning_rate': 0.0174,
'regressor__l2_leaf_reg': 3.92}


And the ability to view all the sampled combinations and the corresponding scores:

# Plot the score vs parameter values
gpo.plot_surface(x_dim=0, y_dim=1)


## Conclusion

This sort of automatic parameter tuning is a huge time-saver when trying to find the parameters which work best for your model and dataset. In practice, using a fancy Gaussian-process (or other) optimizer is only marginally better than random sampling - in my experience random sampling usually gets you about 70% of the way there.

There are a lot of great packages out there for either Bayesian optimization in general, and some for sklearn hyperparameter optimization specifically:

Despite the kitschy name, HyperparameterHunter specifically is great because it keeps track of all the previous parameter combinations and scores which you’ve run in the past. In theory, we could just run one huge long run where we try all the different hyperparameters and then just pick the best one. But in practice, one usually ends up doing many shorter runs, tweaking things in between. So, it’s nice to have a history of all your outcomes, instead of having to start the search from scratch each time you make a small change.

Also, Gaussian processes aren’t the only surrogate models used to estimate the score as a function of the hyperparameters. Other methods include random forests and tree Parzen estimators.

Lastly, keep in mind that you don’t want to over-do it on the optimization (that is, search super-super-thoroughly). Especially if you’re optimizing a large number of parameters at the same time, that can lead to overfitting on your training set - even if you’re using cross-validation! Using the Gaussian process’s estimate of the optimal parameter combination can help with this, because it smoothes the score landscape a bit, but just taking the parameter combination which gave you the best score is a recipie for overfitting.