I am trying to find a equivalent of "NMaximize" optimization command in Mathematica in Python. I tried googling but did not help much.
The mathematica docs describe the methods usable within NMaximize as: Possible settings for the Method option include "NelderMead", "DifferentialEvolution", "SimulatedAnnealing", and "RandomSearch"..
Have a look at scipy's optimize which also supports:
NelderMead
DifferentialEvolution
and much more...
It is very important to find the correct tool for your optimization problem! This is at least dependent on:
Discrete variables?
Smooth optimization function?
Linear, Conic, Non-convex optimization problem?
and again: much more...
Compared to Mathematica's approach, you will have to choose the method a-priori within scipy (at some extent).
Related
Is there any place with a brief description of each of the algorithms for the parameter method in the minimize function of the lmfit package? Both there and in the documentation of SciPy there is no explanation about the details of each algorithm. Right now I know I can choose between them but I don't know which one to choose...
My current problem
I am using lmfit in Python to minimize a function. I want to minimize the function within a finite and predefined range where the function has the following characteristics:
It is almost zero everywhere, which makes it to be numerically identical to zero almost everywhere.
It has a very, very sharp peak in some point.
The peak can be anywhere within the region.
This makes many minimization algorithms to not work. Right now I am using a combination of the brute force method (method="brute") to find a point close to the peak and then feed this value to the Nelder-Mead algorithm (method="nelder") to finally perform the minimization. It is working approximately 50 % of the times, and the other 50 % of the times it fails to find the minimum. I wonder if there are better algorithms for cases like this one...
I think it is a fair point that docs for lmfit (such as https://lmfit.github.io/lmfit-py/fitting.html#fit-methods-table) and scipy.optimize (such as https://docs.scipy.org/doc/scipy/reference/tutorial/optimize.html#optimization-scipy-optimize) do not give detailed mathematical descriptions of the algorithms.
Then again, most of the docs for scipy, numpy, and related libraries describe how to use the methods, but do not describe in much mathematical detail how the algorithms work.
In fairness, the different optimization algorithms share many features and the differences between them can get pretty technical. All of these methods try to minimize some metric (often called "cost" or "residual") by changing the values of parameters for the supplied function.
It sort of takes a text book (or at least a Wikipedia page) to establish the concepts and mathematical terms used for these methods, and then a paper (or at least a Wikipedia page) to describe how each method differs from the others. So, I think the basic answer would be to look up the different methods.
I have ran into a shape matching problem and one term which I read about is deterministic annealing. I want to use this method to convert discrete problems, e.g. travelling salesman problem to continuous problems which could assist of sticking in the local minima. I don't know whether there is already an implementation of this statistical method and also implementation of it seems a bit challenging for me because I couldn't completely understand what this method does and couldn't find enough documentations. Can somebody explain it more or introduce a library especially in python that got already implemented?
You can see explication on Simulated annealing. Also, take a look to scipy.optimize.anneal.
Following from this question, is there a way to use any method other than MLE (maximum-likelihood estimation) for fitting a continuous distribution in scipy? I think that my data may be resulting in the MLE method diverging, so I want to try using the method of moments instead, but I can't find out how to do it in scipy. Specifically, I'm expecting to find something like
scipy.stats.genextreme.fit(data, method=method_of_moments)
Does anyone know if this is possible, and if so how to do it?
Few things to mention:
1) scipy does not have support for GMM. There is some support for GMM via statsmodels (http://statsmodels.sourceforge.net/stable/gmm.html), you can also access many R routines via Rpy2 (and R is bound to have every flavour of GMM ever invented): http://rpy.sourceforge.net/rpy2/doc-2.1/html/index.html
2) Regarding stability of convergence, if this is the issue, then probably your problem is not with the objective being maximised (eg. likelihood, as opposed to a generalised moment) but with the optimiser. Gradient optimisers can be really fussy (or rather, the problems we give them are not really suited for gradient optimisation, leading to poor convergence).
If statsmodels and Rpy do not give you the routine you need, it is perhaps a good idea to write out your moment computation out verbose, and see how you can maximise it yourself - perhaps a custom-made little tool would work well for you?
I am working on multi-objective optimization in Matlab, and am using the fiminimax in the Optimization toolbox. I want to know if fminimax applies Pareto optimization, and if not, why? Also, can you suggest a multi-objective optimization package in Matlab or Python that does use Pareto?
For python, DEAP may be the one you're looking for. Extensive documentation with a lot of real life examples, and a really helpful Google Groups forum. It implements two robust MO algorithms: NSGA-II and SPEA-II.
Edit (as requested)
I am using DEAP for my MSc thesis, so I will let you know how we are using Pareto optimality. Setting DEAP up is pretty straight-forward, as you will see in the examples. Use this one as a starting point. This is the short version, which uses the built-in algorithms and operators. Read both and then follow these guidelines.
As the OneMax example is single-objective, it doesn't use MO algorithms. However, it's easy to implement them:
Change your evaluation function so it returns a n-tuple with the desired scores. If you want to minimize standard deviation too, something like return sum(individual), numpy.std(individual) would work.
Also, modify the weights parameter of the base.Fitness object so it matches that returned n-tuple. A positive float means maximization, while a negative one means minimization. You can use any real number, but I would stick with 1.0 and -1.0 for the sake of simplicity.
Change your genetic operators to cxSimulatedBinaryBounded(), mutPolynomialBounded() and selNSGA2(), for crossover, mutation and selection operations, respectively. These are the suggested methods, as they were developed by the NSGA-II authors.
If you want to use one of the embedded ready-to-go algorithms in DEAP, choose MuPlusLambda().
When calling the algorithm, remember to change the halloffame parameter from HallOfFame() to ParetoFront(). This will return all non-dominated individuals, instead of the best lexicographically sorted "best individuals in all generations". Then you can resolve your Pareto Front as desired: weighted sum, custom lexicographic sorting, etc.
I hope that helps. Take into account that there's also a full, somehow more advanced, NSGA2 example available here.
For fminimax and fgoalattain it looks like the answer is no. However, the genetic algorithm solver, gamultiobj, is Pareto set-based, though I'm not sure if it's the kind of multi-objective optimization function you want to use. gamultiobj implements the NGSA-II evolutionary algorithm. There's also this package that implements the Strengthen Pareto Evolutionary Algorithm 2 (SPEA-II) in C with a Matlab mex interface. It's a bit old so you might want to recompile it (you'll need to anyways if you're not on Windows 32-bit).
I'm looking for a good library that will integrate stiff ODEs in Python. The issue is, scipy's odeint gives me good solutions sometimes, but the slightest change in the initial conditions causes it to fall down and give up. The same problem is solved quite happily by MATLAB's stiff solvers (ode15s and ode23s), but I can't use it (even from Python, because none of the Python bindings for the MATLAB C API implement callbacks, and I need to pass a function to the ODE solver). I'm trying PyGSL, but it's horrendously complex. Any suggestions would be greatly appreciated.
EDIT: The specific problem I'm having with PyGSL is choosing the right step function. There are several of them, but no direct analogues to ode15s or ode23s (bdf formula and modified Rosenbrock if that makes sense). So what is a good step function to choose for a stiff system? I have to solve this system for a really long time to ensure that it reaches steady-state, and the GSL solvers either choose a miniscule time-step or one that's too large.
If you can solve your problem with Matlab's ode15s, you should be able to solve it with the vode solver of scipy. To simulate ode15s, I use the following settings:
ode15s = scipy.integrate.ode(f)
ode15s.set_integrator('vode', method='bdf', order=15, nsteps=3000)
ode15s.set_initial_value(u0, t0)
and then you can happily solve your problem with ode15s.integrate(t_final). It should work pretty well on a stiff problem.
(See also Link)
Python can call C. The industry standard is LSODE in ODEPACK. It is public-domain. You can download the C version. These solvers are extremely tricky, so it's best to use some well-tested code.
Added: Be sure you really have a stiff system, i.e. if the rates (eigenvalues) differ by more than 2 or 3 orders of magnitude. Also, if the system is stiff, but you are only looking for a steady-state solution, these solvers give you the option of solving some of the equations algebraically. Otherwise, a good Runge-Kutta solver like DVERK will be a good, and much simpler, solution.
Added here because it would not fit in a comment: This is from the DLSODE header doc:
C T :INOUT Value of the independent variable. On return it
C will be the current value of t (normally TOUT).
C
C TOUT :IN Next point where output is desired (.NE. T).
Also, yes Michaelis-Menten kinetics is nonlinear. The Aitken acceleration works with it, though. (If you want a short explanation, first consider the simple case of Y being a scalar. You run the system to get 3 Y(T) points. Fit an exponential curve through them (simple algebra). Then set Y to the asymptote and repeat. Now just generalize to Y being a vector. Assume the 3 points are in a plane - it's OK if they're not.) Besides, unless you have a forcing function (like a constant IV drip), the MM elimination will decay away and the system will approach linearity. Hope that helps.
PyDSTool wraps the Radau solver, which is an excellent implicit stiff integrator. This has more setup than odeint, but a lot less than PyGSL. The greatest benefit is that your RHS function is specified as a string (typically, although you can build a system using symbolic manipulations) and is converted into C, so there are no slow python callbacks and the whole thing will be very fast.
I am currently studying a bit of ODE and its solvers, so your question is very interesting to me...
From what I have heard and read, for stiff problems the right way to go is to choose an implicit method as a step function (correct me if I am wrong, I am still learning the misteries of ODE solvers). I cannot cite you where I read this, because I don't remember, but here is a thread from gsl-help where a similar question was asked.
So, in short, seems like the bsimp method is worth taking a shot, although it requires a jacobian function. If you cannot calculate the Jacobian, I will try with rk2imp, rk4imp, or any of the gear methods.