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Module « scipy.optimize »
Signature de la fonction shgo
def shgo(func, bounds, args=(), constraints=None, n=100, iters=1, callback=None, minimizer_kwargs=None, options=None, sampling_method='simplicial', *, workers=1)
Description
help(scipy.optimize.shgo)
Finds the global minimum of a function using SHG optimization.
SHGO stands for "simplicial homology global optimization".
Parameters
----------
func : callable
The objective function to be minimized. Must be in the form
``f(x, *args)``, where ``x`` is the argument in the form of a 1-D array
and ``args`` is a tuple of any additional fixed parameters needed to
completely specify the function.
bounds : sequence or `Bounds`
Bounds for variables. There are two ways to specify the bounds:
1. Instance of `Bounds` class.
2. Sequence of ``(min, max)`` pairs for each element in `x`.
args : tuple, optional
Any additional fixed parameters needed to completely specify the
objective function.
constraints : {Constraint, dict} or List of {Constraint, dict}, optional
Constraints definition. Only for COBYLA, COBYQA, SLSQP and trust-constr.
See the tutorial [5]_ for further details on specifying constraints.
.. note::
Only COBYLA, COBYQA, SLSQP, and trust-constr local minimize methods
currently support constraint arguments. If the ``constraints``
sequence used in the local optimization problem is not defined in
``minimizer_kwargs`` and a constrained method is used then the
global ``constraints`` will be used.
(Defining a ``constraints`` sequence in ``minimizer_kwargs``
means that ``constraints`` will not be added so if equality
constraints and so forth need to be added then the inequality
functions in ``constraints`` need to be added to
``minimizer_kwargs`` too).
COBYLA only supports inequality constraints.
.. versionchanged:: 1.11.0
``constraints`` accepts `NonlinearConstraint`, `LinearConstraint`.
n : int, optional
Number of sampling points used in the construction of the simplicial
complex. For the default ``simplicial`` sampling method 2**dim + 1
sampling points are generated instead of the default ``n=100``. For all
other specified values `n` sampling points are generated. For
``sobol``, ``halton`` and other arbitrary `sampling_methods` ``n=100`` or
another specified number of sampling points are generated.
iters : int, optional
Number of iterations used in the construction of the simplicial
complex. Default is 1.
callback : callable, optional
Called after each iteration, as ``callback(xk)``, where ``xk`` is the
current parameter vector.
minimizer_kwargs : dict, optional
Extra keyword arguments to be passed to the minimizer
``scipy.optimize.minimize``. Some important options could be:
method : str
The minimization method. If not given, chosen to be one of
BFGS, L-BFGS-B, SLSQP, depending on whether or not the
problem has constraints or bounds.
args : tuple
Extra arguments passed to the objective function (``func``) and
its derivatives (Jacobian, Hessian).
options : dict, optional
Note that by default the tolerance is specified as
``{ftol: 1e-12}``
options : dict, optional
A dictionary of solver options. Many of the options specified for the
global routine are also passed to the ``scipy.optimize.minimize``
routine. The options that are also passed to the local routine are
marked with "(L)".
Stopping criteria, the algorithm will terminate if any of the specified
criteria are met. However, the default algorithm does not require any
to be specified:
maxfev : int (L)
Maximum number of function evaluations in the feasible domain.
(Note only methods that support this option will terminate
the routine at precisely exact specified value. Otherwise the
criterion will only terminate during a global iteration)
f_min : float
Specify the minimum objective function value, if it is known.
f_tol : float
Precision goal for the value of f in the stopping
criterion. Note that the global routine will also
terminate if a sampling point in the global routine is
within this tolerance.
maxiter : int
Maximum number of iterations to perform.
maxev : int
Maximum number of sampling evaluations to perform (includes
searching in infeasible points).
maxtime : float
Maximum processing runtime allowed
minhgrd : int
Minimum homology group rank differential. The homology group of the
objective function is calculated (approximately) during every
iteration. The rank of this group has a one-to-one correspondence
with the number of locally convex subdomains in the objective
function (after adequate sampling points each of these subdomains
contain a unique global minimum). If the difference in the hgr is 0
between iterations for ``maxhgrd`` specified iterations the
algorithm will terminate.
Objective function knowledge:
symmetry : list or bool
Specify if the objective function contains symmetric variables.
The search space (and therefore performance) is decreased by up to
O(n!) times in the fully symmetric case. If `True` is specified
then all variables will be set symmetric to the first variable.
Default
is set to False.
E.g. f(x) = (x_1 + x_2 + x_3) + (x_4)**2 + (x_5)**2 + (x_6)**2
In this equation x_2 and x_3 are symmetric to x_1, while x_5 and
x_6 are symmetric to x_4, this can be specified to the solver as::
symmetry = [0, # Variable 1
0, # symmetric to variable 1
0, # symmetric to variable 1
3, # Variable 4
3, # symmetric to variable 4
3, # symmetric to variable 4
]
jac : bool or callable, optional
Jacobian (gradient) of objective function. Only for CG, BFGS,
Newton-CG, L-BFGS-B, TNC, SLSQP, dogleg, trust-ncg. If ``jac`` is a
boolean and is True, ``fun`` is assumed to return the gradient
along with the objective function. If False, the gradient will be
estimated numerically. ``jac`` can also be a callable returning the
gradient of the objective. In this case, it must accept the same
arguments as ``fun``. (Passed to `scipy.optimize.minimize`
automatically)
hess, hessp : callable, optional
Hessian (matrix of second-order derivatives) of objective function
or Hessian of objective function times an arbitrary vector p.
Only for Newton-CG, dogleg, trust-ncg. Only one of ``hessp`` or
``hess`` needs to be given. If ``hess`` is provided, then
``hessp`` will be ignored. If neither ``hess`` nor ``hessp`` is
provided, then the Hessian product will be approximated using
finite differences on ``jac``. ``hessp`` must compute the Hessian
times an arbitrary vector. (Passed to `scipy.optimize.minimize`
automatically)
Algorithm settings:
minimize_every_iter : bool
If True then promising global sampling points will be passed to a
local minimization routine every iteration. If True then only the
final minimizer pool will be run. Defaults to True.
local_iter : int
Only evaluate a few of the best minimizer pool candidates every
iteration. If False all potential points are passed to the local
minimization routine.
infty_constraints : bool
If True then any sampling points generated which are outside will
the feasible domain will be saved and given an objective function
value of ``inf``. If False then these points will be discarded.
Using this functionality could lead to higher performance with
respect to function evaluations before the global minimum is found,
specifying False will use less memory at the cost of a slight
decrease in performance. Defaults to True.
Feedback:
disp : bool (L)
Set to True to print convergence messages.
sampling_method : str or function, optional
Current built in sampling method options are ``halton``, ``sobol`` and
``simplicial``. The default ``simplicial`` provides
the theoretical guarantee of convergence to the global minimum in
finite time. ``halton`` and ``sobol`` method are faster in terms of
sampling point generation at the cost of the loss of
guaranteed convergence. It is more appropriate for most "easier"
problems where the convergence is relatively fast.
User defined sampling functions must accept two arguments of ``n``
sampling points of dimension ``dim`` per call and output an array of
sampling points with shape `n x dim`.
workers : int or map-like callable, optional
Sample and run the local serial minimizations in parallel.
Supply -1 to use all available CPU cores, or an int to use
that many Processes (uses `multiprocessing.Pool <multiprocessing>`).
Alternatively supply a map-like callable, such as
`multiprocessing.Pool.map` for parallel evaluation.
This evaluation is carried out as ``workers(func, iterable)``.
Requires that `func` be pickleable.
.. versionadded:: 1.11.0
Returns
-------
res : OptimizeResult
The optimization result represented as a `OptimizeResult` object.
Important attributes are:
``x`` the solution array corresponding to the global minimum,
``fun`` the function output at the global solution,
``xl`` an ordered list of local minima solutions,
``funl`` the function output at the corresponding local solutions,
``success`` a Boolean flag indicating if the optimizer exited
successfully,
``message`` which describes the cause of the termination,
``nfev`` the total number of objective function evaluations including
the sampling calls,
``nlfev`` the total number of objective function evaluations
culminating from all local search optimizations,
``nit`` number of iterations performed by the global routine.
Notes
-----
Global optimization using simplicial homology global optimization [1]_.
Appropriate for solving general purpose NLP and blackbox optimization
problems to global optimality (low-dimensional problems).
In general, the optimization problems are of the form::
minimize f(x) subject to
g_i(x) >= 0, i = 1,...,m
h_j(x) = 0, j = 1,...,p
where x is a vector of one or more variables. ``f(x)`` is the objective
function ``R^n -> R``, ``g_i(x)`` are the inequality constraints, and
``h_j(x)`` are the equality constraints.
Optionally, the lower and upper bounds for each element in x can also be
specified using the `bounds` argument.
While most of the theoretical advantages of SHGO are only proven for when
``f(x)`` is a Lipschitz smooth function, the algorithm is also proven to
converge to the global optimum for the more general case where ``f(x)`` is
non-continuous, non-convex and non-smooth, if the default sampling method
is used [1]_.
The local search method may be specified using the ``minimizer_kwargs``
parameter which is passed on to ``scipy.optimize.minimize``. By default,
the ``SLSQP`` method is used. In general, it is recommended to use the
``SLSQP``, ``COBYLA``, or ``COBYQA`` local minimization if inequality
constraints are defined for the problem since the other methods do not use
constraints.
The ``halton`` and ``sobol`` method points are generated using
`scipy.stats.qmc`. Any other QMC method could be used.
References
----------
.. [1] Endres, SC, Sandrock, C, Focke, WW (2018) "A simplicial homology
algorithm for lipschitz optimisation", Journal of Global
Optimization.
.. [2] Joe, SW and Kuo, FY (2008) "Constructing Sobol' sequences with
better two-dimensional projections", SIAM J. Sci. Comput. 30,
2635-2654.
.. [3] Hock, W and Schittkowski, K (1981) "Test examples for nonlinear
programming codes", Lecture Notes in Economics and Mathematical
Systems, 187. Springer-Verlag, New York.
http://www.ai7.uni-bayreuth.de/test_problem_coll.pdf
.. [4] Wales, DJ (2015) "Perspective: Insight into reaction coordinates and
dynamics from the potential energy landscape",
Journal of Chemical Physics, 142(13), 2015.
.. [5] https://docs.scipy.org/doc/scipy/tutorial/optimize.html#constrained-minimization-of-multivariate-scalar-functions-minimize
Examples
--------
First consider the problem of minimizing the Rosenbrock function, `rosen`:
>>> from scipy.optimize import rosen, shgo
>>> bounds = [(0,2), (0, 2), (0, 2), (0, 2), (0, 2)]
>>> result = shgo(rosen, bounds)
>>> result.x, result.fun
(array([1., 1., 1., 1., 1.]), 2.920392374190081e-18)
Note that bounds determine the dimensionality of the objective
function and is therefore a required input, however you can specify
empty bounds using ``None`` or objects like ``np.inf`` which will be
converted to large float numbers.
>>> bounds = [(None, None), ]*4
>>> result = shgo(rosen, bounds)
>>> result.x
array([0.99999851, 0.99999704, 0.99999411, 0.9999882 ])
Next, we consider the Eggholder function, a problem with several local
minima and one global minimum. We will demonstrate the use of arguments and
the capabilities of `shgo`.
(https://en.wikipedia.org/wiki/Test_functions_for_optimization)
>>> import numpy as np
>>> def eggholder(x):
... return (-(x[1] + 47.0)
... * np.sin(np.sqrt(abs(x[0]/2.0 + (x[1] + 47.0))))
... - x[0] * np.sin(np.sqrt(abs(x[0] - (x[1] + 47.0))))
... )
...
>>> bounds = [(-512, 512), (-512, 512)]
`shgo` has built-in low discrepancy sampling sequences. First, we will
input 64 initial sampling points of the *Sobol'* sequence:
>>> result = shgo(eggholder, bounds, n=64, sampling_method='sobol')
>>> result.x, result.fun
(array([512. , 404.23180824]), -959.6406627208397)
`shgo` also has a return for any other local minima that was found, these
can be called using:
>>> result.xl
array([[ 512. , 404.23180824],
[ 283.0759062 , -487.12565635],
[-294.66820039, -462.01964031],
[-105.87688911, 423.15323845],
[-242.97926 , 274.38030925],
[-506.25823477, 6.3131022 ],
[-408.71980731, -156.10116949],
[ 150.23207937, 301.31376595],
[ 91.00920901, -391.283763 ],
[ 202.89662724, -269.38043241],
[ 361.66623976, -106.96493868],
[-219.40612786, -244.06020508]])
>>> result.funl
array([-959.64066272, -718.16745962, -704.80659592, -565.99778097,
-559.78685655, -557.36868733, -507.87385942, -493.9605115 ,
-426.48799655, -421.15571437, -419.31194957, -410.98477763])
These results are useful in applications where there are many global minima
and the values of other global minima are desired or where the local minima
can provide insight into the system (for example morphologies
in physical chemistry [4]_).
If we want to find a larger number of local minima, we can increase the
number of sampling points or the number of iterations. We'll increase the
number of sampling points to 64 and the number of iterations from the
default of 1 to 3. Using ``simplicial`` this would have given us
64 x 3 = 192 initial sampling points.
>>> result_2 = shgo(eggholder,
... bounds, n=64, iters=3, sampling_method='sobol')
>>> len(result.xl), len(result_2.xl)
(12, 23)
Note the difference between, e.g., ``n=192, iters=1`` and ``n=64,
iters=3``.
In the first case the promising points contained in the minimiser pool
are processed only once. In the latter case it is processed every 64
sampling points for a total of 3 times.
To demonstrate solving problems with non-linear constraints consider the
following example from Hock and Schittkowski problem 73 (cattle-feed)
[3]_::
minimize: f = 24.55 * x_1 + 26.75 * x_2 + 39 * x_3 + 40.50 * x_4
subject to: 2.3 * x_1 + 5.6 * x_2 + 11.1 * x_3 + 1.3 * x_4 - 5 >= 0,
12 * x_1 + 11.9 * x_2 + 41.8 * x_3 + 52.1 * x_4 - 21
-1.645 * sqrt(0.28 * x_1**2 + 0.19 * x_2**2 +
20.5 * x_3**2 + 0.62 * x_4**2) >= 0,
x_1 + x_2 + x_3 + x_4 - 1 == 0,
1 >= x_i >= 0 for all i
The approximate answer given in [3]_ is::
f([0.6355216, -0.12e-11, 0.3127019, 0.05177655]) = 29.894378
>>> def f(x): # (cattle-feed)
... return 24.55*x[0] + 26.75*x[1] + 39*x[2] + 40.50*x[3]
...
>>> def g1(x):
... return 2.3*x[0] + 5.6*x[1] + 11.1*x[2] + 1.3*x[3] - 5 # >=0
...
>>> def g2(x):
... return (12*x[0] + 11.9*x[1] +41.8*x[2] + 52.1*x[3] - 21
... - 1.645 * np.sqrt(0.28*x[0]**2 + 0.19*x[1]**2
... + 20.5*x[2]**2 + 0.62*x[3]**2)
... ) # >=0
...
>>> def h1(x):
... return x[0] + x[1] + x[2] + x[3] - 1 # == 0
...
>>> cons = ({'type': 'ineq', 'fun': g1},
... {'type': 'ineq', 'fun': g2},
... {'type': 'eq', 'fun': h1})
>>> bounds = [(0, 1.0),]*4
>>> res = shgo(f, bounds, n=150, constraints=cons)
>>> res
message: Optimization terminated successfully.
success: True
fun: 29.894378159142136
funl: [ 2.989e+01]
x: [ 6.355e-01 1.137e-13 3.127e-01 5.178e-02] # may vary
xl: [[ 6.355e-01 1.137e-13 3.127e-01 5.178e-02]] # may vary
nit: 1
nfev: 142 # may vary
nlfev: 35 # may vary
nljev: 5
nlhev: 0
>>> g1(res.x), g2(res.x), h1(res.x)
(-5.062616992290714e-14, -2.9594104944408173e-12, 0.0)
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