Black box optimization with Scikit Optimize - optimization

I have to optimize a black-box problem that depends on external software (no function definition neither derivatives) that is quite expensive to evaluate. It depends on several variables, some of them are real and some other are integers.
I think Scikit Optimize may be a good choice.
I was wondering if the following example (from the Scikit Optimize documentation) may be adapted to my actual problem. Being "f" an external function that provides the cost of a given set of parameters. Here it is a dummy function just to be reproducible. But, instead of depending just on "x", make it dependable on "y" and "z" being one of them restricted to integer values.
I have seen some other examples of Scikit Optimize oriented to hyperparameter optimization (based on Scikit Learn), but they seem less clear for me.
Here is the minimum reproducible example (that crash):
import numpy as np
from skopt import gp_minimize
from skopt.space import Integer
from skopt.space import Real
np.random.seed(123)
def f(x,y,z):
return (np.sin(5 * x[0]) * (1 - np.tanh(x[0] ** 2)) *np.random.randn() * 0.1-y[0]**2+z[0]**2)
search_space = list()
search_space.append(Real(-2, 2, name='x'))
search_space.append(Integer(-2, 2, name='y'))
search_space.append(Real(0, 2, name='z'))
res = gp_minimize(f, search_space, n_calls=20)
print("x*=%.2f, y*=%.2f, f(x*,y*)=%.2f" % (res.x[0],res.y[0],res.z[0], res.fun))
Best regards and thank you

You can use the decorator function use_named_args from scikit-optimize to pass your search space with names to your cost function:
import numpy as np
from skopt import gp_minimize
from skopt.space import Integer
from skopt.space import Real
from skopt.utils import use_named_args
np.random.seed(123)
search_space = [
Real(-2, 2, name='x'),
Integer(-2, 2, name='y'),
Real(0, 2, name='z')
]
#use_named_args(search_space)
def f(x, y, z):
return (np.sin(5 * x) * (1 - np.tanh(x ** 2)) *np.random.randn() * 0.1-y**2+z**2)
res = gp_minimize(f, search_space, n_calls=20)
Note that your OptimizeResult res is storing the optimized parameters in the attribute x which is an array of the best values. That is why your code crashes (i.e. there are no attributes y and z in res). You could get a dictionary with mapped names and optimized values as following:
optimized_params = {p.name: res.x[i] for i, p in enumerate(search_space)}

Related

How to use a custom loss function in GPfLOW 2?

I am new to GPflow and I am trying to figure out how to write a custom loss function to optimize the model. For my purpose, I need to manipulate the predicted output of the GP through different data treatments, and thus, it is the output I get after these treatments, that I would like the optimise the GP model according to. For that purpose I would like to use the root mean square error as loss function.
Workflow:
Input -> GP model -> GP_output -> Data treatment -> Predicted_output -> RMSE(Predicted_output, Observations)
I hope this makes sense.
Normally models are optimised doing something like this:
import gpflow as gf
import numpy as np
X = np.linspace(0, 100, num=100)
n = np.random.normal(scale=8, size=X.size)
y_obs = 10 * np.sin(X) + n
model = gf.models.GPR(
data=(X, y_obs),
kernel=gf.kernels.SquaredExponential(),
)
gf.optimizers.Scipy().minimize(
model.training_loss, model.trainable_variables, options=optimizer_config
)
I have figured out how to do a workaround using the scipy minimize function to optimise using RMSE, but I would like to stay within the GPflow framework, where I can just input model.trainable_variables as argument, and have a general function that also works if I have multiple input/output dimensions.
def objective_func(params):
model.kernel.lengthscales.assign(params[0])
model.kernel.variance.assign(params[1])
model.likelihood.variance.assign(params[2])
GP_output = model.predict_y(X)[0]
GP_output = GP_output.numpy()
Predicted_output = data_treatment_func(GP_output)
return np.sqrt(np.square(np.subtract(Predicted_output, y_obs)).mean())
from scipy.optimize import minimize
res = minimize(objective_func,
x0=(1.0, 1.0, 1.0),)
I found the answer myself.
If you write your objective_func using TensorFlow instead of NumPy (e.g. tf.math.sqrt, tf.reduce_mean) you can simply pass that to gf.optimizers.Scipy().minimize(...) instead of model.training_loss:
import tensorflow as tf
def objective_func():
GP_output = model.predict_y(X)[0]
Predicted_output = data_treatment_func(GP_output)
return tf.sqrt(tf.reduce_mean(tf.square(Predicted_output - y_obs)))
gf.optimizers.Scipy().minimize(
objective_func, model.trainable_variables, options=optimizer_config
)

Fastest way to find nearest nonzero value in array from columns in pandas dataframe

I am looking for the nearest nonzero cell in a numpy 3d array based on the i,j,k coordinates stored in a pandas dataframe. My solution below works, but it is slower than I would like. I know my optimization skills are lacking, so I am hoping someone can help me find a faster option.
It takes 2 seconds to find the nearest non-zero for a 100 x 100 x 100 binary array, and I have hundreds of files, so any speed enhancements would be much appreciated!
a=np.random.randint(0,2,size=(100,100,100))
# df with i,j,k of interest
df=pd.DataFrame(np.random.randint(100,size=(100,3)).tolist(),
columns=['i','j','k'])
def find_nearest(a,df):
import numpy as np
import pandas as pd
import time
t0=time.time()
nzi = np.nonzero(a)
for i,r in df.iterrows():
dist = ((r['k'] - nzi[0])**2 + \
(r['i'] - nzi[1])**2 + \
(r['j'] - nzi[2])**2)
nidx = dist.argmin()
df.loc[i,['nk','ni','nj']]=(nzi[0][nidx],
nzi[1][nidx],
nzi[2][nidx])
print(time.time()-t0)
return(df)
The problem that you are trying to solve looks like a nearest-neighbor search.
The worst-case complexity of the current code is O(n m) with n the number of point to search and m the number of neighbour candidates. With n = 100 and m = 100**3 = 1,000,000, this means about hundreds of million iterations. To solve this efficiently, one can use a better algorithm.
The common way to solve this kind of problem consists in putting all elements in a BSP-Tree data structure (such as Quadtree or Octree. Such a data structure helps you to locate the nearest elements near a location in a O(log(m)) time. As a result, the overall complexity of this method is O(n log(m))! SciPy already implement KD-trees.
Vectorization generally also help to speed up the computation.
def find_nearest_fast(a,df):
from scipy.spatial import KDTree
import numpy as np
import pandas as pd
import time
t0=time.time()
candidates = np.array(np.nonzero(a)).transpose().copy()
tree = KDTree(candidates, leafsize=1024, compact_nodes=False)
searched = np.array([df['k'], df['i'], df['j']]).transpose()
distances, indices = tree.query(searched)
nearestPoints = candidates[indices,:]
df[['nk', 'ni', 'nj']] = nearestPoints
print(time.time()-t0)
return df
This implementation is 16 times faster on my machine. Note the results differ a bit since there are multiple nearest points for a given input point (with the same distance).

Can't minimize function

I just want to minimize a simple function, every example i' ve watch didnt get me anywhere.
import math
import numpy as np
import sympy as sp
from scipy.optimize import minimize
import scipy.optimize as optimize
R=1.5
k_1=2
a=1
n=a
alpha=0.25
beta=0.5
delta=0.9
def f_gob(x, y, z):
c_1=((1/x-y/x)+R*k_1)/(1+delta*(1+alpha))
c_2=delta*x*(((1/x-y/x)+R*k_1)/(1+delta*(1+alpha)))
l=n-(alpha*(delta*x*(((1/x-y/x)+R*k_1)/((1+delta*(1+alpha))))))/(1-y)
return -1*(math.log(c_1)+delta*(math.log(c_2)+alpha*math.log(n-l)+beta*math.log(z)))
f_gob(0.9996,0.332,0.7765)
x0 = [0.8,0.2,0.6]
res = minimize(f_gob, x0)
Thank you very much.
Better is:
def f_gob(a):
x = a[0]
y = a[1]
z = a[2]
c_1= ((1/x-y/x)+R*k_1)/(1+delta*(1+alpha))
c_2=delta*x*c_1
l=n-(alpha*c_2)/(1-y)
return -1*(math.log(c_1)+delta*(math.log(c_2)+alpha*math.log(n-l)+beta*math.log(z)))
f_gob([0.9996,0.332,0.7765])
The main issue is that the current levels of the three decision variables x,y,z are passed on as a single array, which I call a. I just unpack the individual members to keep things close to what you had. Passing things on as an array makes sense, especially if you want to allow for large numbers of variables (say hundreds).
For further information see the documentation: the third sentence explains the format of the function to be called. Also check the examples.

random.multivariate_normal on a dask array?

I've been struggling to find a way to get this calc that works for a dask workflow.
I have code that uses np.random.mulivariate_normal function and while many of these types are available to us on dask array it seems this one it not. Sooo.... I attempted to create my own based on an example provided in the dask documentation.
Here is my attempt which is giving errors that I am having difficulty understanding. I also provided random input variables to make it easy to replicate:
import numpy as np
from dask.distributed import Client
import dask.array as da
def mvn(mu, sigma, n, blocksize):
chunks = ((blocksize,) * (n // blocksize),
(blocksize,) * (n // blocksize))
name = 'mvn' # unique identifier
dsk = {(name, i, j): (np.random.multivariate_normal(mu,sigma, blocksize))
if i == j else
(np.zeros, (blocksize, blocksize))
for i in range(n // blocksize)
for j in range(n // blocksize)}
dtype = np.random.multivariate_normal(0).dtype # take dtype default from numpy
return da.Array(dsk, name, chunks, dtype)
n = 10000
A = da.random.normal(0, 1, size=(n,n), chunks=(1000, 1000))
sigma = da.dot(A,A.transpose())
mu = 4.0*da.ones(n, chunks = 1000)
R = da.numpy.random.mvn(mu, sigma, n, chunks=(100))
Any suggestions or am I so far off the mark here that I should abandon all hope? Thanks!
If you have a cluster to run this on, you can use my answer from this post, copied here for refrence:
An work arround for now, is to use a cholesky decomposition. Note that any covariance matrix C can be expressed as C=G*G'. It then follows that x = G'*y is correlated as specified in C if y is standard normal (see this excellent post on StackExchange Mathematic). In code:
Numpy
n_dim =4
size = 100000
A = np.random.randn(n_dim, n_dim)
covm = A.dot(A.T)
x= np.random.multivariate_normal(size=size, mean=np.zeros(len(covm)),cov=covm)
## verify numpys covariance is correct
np.cov(x, rowvar=False)
covm
Dask
## create covariance matrix
A = da.random.standard_normal(size=(n_dim, n_dim),chunks=(2,2))
covm = A.dot(A.T)
## get cholesky decomp
L = da.linalg.cholesky(covm, lower=True)
## drawn standard normal
sn= da.random.standard_normal(size=(size, n_dim),chunks=(100,100))
## correct for correlation
x =L.dot(sn.T)
x.shape
## verify
covm.compute()
da.cov(x, rowvar=True).compute()
This answer can be fleshed out, but I imagine you would have an easier time using dask's delayed, da.from_delayed and da.*stack.
One immediate problem I see with what you have: with np.random.multivariate_normal(mu,sigma, blocksize) you are directly calling the function, instead of making the spec. You probably wanted (np.random.multivariate_normal, mu,sigma, blocksize). This shows that working with raw dask dictionaries can be tricky!

NumPy vectorization with integration

I have a vector and wish to make another vector of the same length whose k-th component is
The question is: how can we vectorize this for speed? NumPy vectorize() is actually a for loop, so it doesn't count.
Veedrac pointed out that "There is no way to apply a pure Python function to every element of a NumPy array without calling it that many times". Since I'm using NumPy functions rather than "pure Python" ones, I suppose it's possible to vectorize, but I don't know how.
import numpy as np
from scipy.integrate import quad
ws = 2 * np.random.random(10) - 1
n = len(ws)
integrals = np.empty(n)
def f(x, w):
if w < 0: return np.abs(x * w)
else: return np.exp(x) * w
def temp(x): return np.array([f(x, w) for w in ws]).sum()
def integrand(x, w): return f(x, w) * np.log(temp(x))
## Python for loop
for k in range(n):
integrals[k] = quad(integrand, -1, 1, args = ws[k])[0]
## NumPy vectorize
integrals = np.vectorize(quad)(integrand, -1, 1, args = ws)[0]
On a side note, is a Cython for loop always faster than NumPy vectorization?
The function quad executes an adaptive algorithm, which means the computations it performs depend on the specific thing being integrated. This cannot be vectorized in principle.
In your case, a for loop of length 10 is a non-issue. If the program takes long, it's because integration takes long, not because you have a for loop.
When you absolutely need to vectorize integration (not in the example above), use a non-adaptive method, with the understanding that precision may suffer. These can be directly applied to a 2D NumPy array obtained by evaluating all of your functions on some regularly spaced 1D array (a linspace). You'll have to choose the linspace yourself since the methods aren't adaptive.
numpy.trapz is the simplest and least precise
scipy.integrate.simps is equally easy to use and more precise (Simpson's rule requires an odd number of samples, but the method works around having an even number, too).
scipy.integrate.romb is in principle of higher accuracy than Simpson (for smooth data) but it requires the number of samples to be 2**n+1 for some integer n.
#zaq's answer focusing on quad is spot on. So I'll look at some other aspects of the problem.
In recent https://stackoverflow.com/a/41205930/901925 I argue that vectorize is of most value when you need to apply the full broadcasting mechanism to a function that only takes scalar values. Your quad qualifies as taking scalar inputs. But you are only iterating on one array, ws. The x that is passed on to your functions is generated by quad itself. quad and integrand are still Python functions, even if they use numpy operations.
cython improves low level iteration, stuff that it can convert to C code. Your primary iteration is at a high level, calling an imported function, quad. Cython can't touch or rewrite that.
You might be able to speed up integrand (and on down) with cython, but first focus on getting the most speed from that with regular numpy code.
def f(x, w):
if w < 0: return np.abs(x * w)
else: return np.exp(x) * w
With if w<0 w must be scalar. Can it be written so it works with an array w? If so, then
np.array([f(x, w) for w in ws]).sum()
could be rewritten as
fn(x, ws).sum()
Alternatively, since both x and w are scalar, you might get a bit of speed improvement by using math.exp etc instead of np.exp. Same for log and abs.
I'd try to write f(x,w) so it takes arrays for both x and w, returning a 2d result. If so, then temp and integrand would also work with arrays. Since quad feeds a scalar x, that may not help here, but with other integrators it could make a big difference.
If f(x,w) can be evaluated on a regular nx10 grid of x=np.linspace(-1,1,n) and ws, then an integral (of sorts) just requires a couple of summations over that space.
You can use quadpy for fully vectorized computation. You'll have to adapt your function to allow for vector inputs first, but that is done rather easily:
import numpy as np
import quadpy
np.random.seed(0)
ws = 2 * np.random.random(10) - 1
def f(x):
out = np.empty((len(ws), *x.shape))
out0 = np.abs(np.multiply.outer(ws, x))
out1 = np.multiply.outer(ws, np.exp(x))
out[ws < 0] = out0[ws < 0]
out[ws >= 0] = out1[ws >= 0]
return out
def integrand(x):
return f(x) * np.log(np.sum(f(x), axis=0))
val, err = quadpy.quad(integrand, -1, +1, epsabs=1.0e-10)
print(val)
[0.3266534 1.44001826 0.68767868 0.30035222 0.18011948 0.97630376
0.14724906 2.62169217 3.10276876 0.27499376]