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Maximum likelihood - Numerical optimization algorithm

by , PhD

Numerical optimization algorithms are used to solve maximum likelihood estimation (MLE) problems that have no analytical solution.

In this lecture we explain how these algorithms work.

Table of Contents

The optimization problem

The maximum likelihood estimator $widehat{	heta }$ of a parameter $	heta _{0}$ is obtained by solving a maximization problem[eq1]where:

  1. $Theta $ is the parameter space;

  2. $xi $ is the observed data (the sample);

  3. [eq2] is the likelihood of the sample, which depends on the parameter $	heta $;

  4. the $rg max $ operator returns the parameter for which the log-likelihood [eq3] attains its maximum value.

Lack of analytical solutions

In several interesting cases, the maximization problem has an analytical solution. In other words, it is possible to write $widehat{	heta }$ explicitly as a function of the data (see, e.g., maximum likelihood estimation of the parameter of the exponential distribution).

However, there are also many cases in which the optimization problem has no explicit solution. In these cases, it is necessary to resort to numerical algorithms for the maximization of the log-likelihood.

Basics of the algorithm

The numerical solution of the maximum likelihood problem is based on two distinct computer programs.

The first program is a function (call it FUN) that:

This is illustrated by the following diagram.[eq5]

The second program is a routine that invokes the function FUN several times.

Each time, a different guess of $widehat{	heta }$ is provided as an input, the function FUN returns as output the value of the log-likelihood corresponding to that guess, and this output value is stored in the computer memory.

When the routine finds a "good guess", according to a pre-specified criterion, execution is stopped and the guess is used as an approximate solution of the maximization problem.

This is illustrated by the following diagram.


Numerical convergence

There are whole branches of mathematics that are uniquely concerned with devising algorithms capable of performing the above tasks in an effective and efficient manner.

Basically, these algorithms consist in a couple of rules:

  1. a rule for generating new guesses of the solution (Step 3);

  2. a rule for deciding when a guess is good enough (Step 6).

Often, the properties of the log-likelihood function to be maximized, together with the properties of the algorithm, guarantee that the proposed solution converges to the true solution, in the sense that the distance between the true solution and the proposed solution can be made as small as desired by letting the routine perform a sufficiently large number of iterations.

However, this kind of convergence, called numerical convergence, cannot always be guaranteed on a theoretical basis, for example because the properties of the log-likelihood function are difficult to study, or are not sufficient to prove numerical convergence, given the chosen algorithm.

Entering into the mathematical details of numerical optimization would lead us too far astray. For concreteness, the next sections address in a qualitative fashion some practical issues that anyone dealing with maximum likelihood algorithms should be aware of. After discussing these issues, we will propose some examples.

Multiple starts

When there is no theoretical guarantee that numerical convergence can be achieved, a heuristic approach is usually followed: a numerical optimization algorithm is run several times, with different, and possibly random, starting values for the parameters (i.e., different initial guesses in Step 1).

If all the runs of the algorithm (or a majority of them) lead to the same proposed solution (up to small numerical differences), then this is taken as evidence that the proposed solution is a good approximation of the true solution.

This approach is called multiple starts, or multi-start, approach (see, e.g., Schoen 1991).

Minimizers and maximizers

Commonly available algorithms for numerical optimization usually perform minimization of a function by default.

The maximum likelihood problem can be readily adapted to be solved by these algorithms.

It suffices to note that finding the maximum of a function is the same as finding the minimum of that function with its signed changed.

In other words, solving[eq7]is the same as solving[eq8]

Constrained vs unconstrained optimization

Let the parameter $	heta $ be a p-dimensional vector.

If the parameter space $Theta $ is the whole set of p-dimensional real vectors, i.e.,[eq9]then an algorithm for unconstrained optimization can be used.

This means that there are no constraints on the parameter space and the algorithm will search the whole space $U{211d} ^{p}$ for a solution.

Otherwise, if the parameter space is smaller than the set of p-dimensional real vectors, i.e.,[eq10]where $subset $ denotes strict inclusion, then an algorithm for constrained optimization can be used.

This simply means that the algorithm can no longer search the whole space $U{211d} ^{p}$ for a solution, but it must restrict itself to the subset $Theta $.

Algorithms for constrained optimization usually require that the parameter space $Theta $ be specified in terms of equality or inequality constraints on the entries of $	heta $.

Example If the parameter is $2$-dimensional and its second entry cannot be negative, the parameter space is specified as[eq11]where $	heta _{2}$ is the second entry of the parameter $	heta $. Another example would be the set of $2$-dimensional vectors such that the sum of their entries in less than or equal to 1:[eq12]

Difficulties with constrained optimization

The asymptotic normality of the maximum likelihood estimator is based on the existence of the derivatives of the log-likelihood function at $	heta _{0}$ (the true parameter value). Furthermore, estimation of the asymptotic covariance matrix requires computation of the derivatives of the log-likelihood function at $widehat{	heta }$ (see Covariance matrix of the maximum likelihood estimator).

Because the derivatives of a function defined on a given set are well-defined only at points that belong to the interior of that set, it follows that the standard results based on asymptotic normality cannot be used when $widehat{	heta }$ or $	heta _{0}$ are on the boundaries of $Theta $, that is, when the constraints are binding.

There are techniques to derive the asymptotic distribution of the maximum likelihood estimator when the constraints are binding, but these techniques are extremely complex and their applicability is often limited (see, e.g., Newey and McFadden - 1994).

Furthermore, most software packages usually include robust and well-tested algorithms for unconstrained optimization, but reliable routines for constrained optimization can be harder to find or are difficult to use efficiently.

For the reasons explained above, efforts are usually made to avoid constrained optimization problems as much as possible. We describe below two techniques (re-parametrization and penalties) that allow us to do so.


Several constrained optimization problems can be re-parametrized as unconstrained problems.

We give some examples of how this can be accomplished.

Example Suppose a parameter $	heta _{1}$ needs to be strictly positive, i.e., [eq13]. We can re-parametrize it as[eq14]so that there are no constraints on the new parameter, because the original constraint is always respected for [eq15].

Example Suppose a parameter $	heta _{1}$ needs to be inside the unit interval, i.e., [eq16]. We can re-parametrize it as[eq17]so that there are no constraints on the new parameter, because the original constraint is always respected for [eq18].

Example Suppose two parameters need to satisfy the constraint [eq19]. We can substitute [eq20] in the log-likelihood function and reduce the dimensionality of the problem by dropping the parameter $	heta _{2}$.


A constrained optimization problem is sometimes converted into an unconstrained one by using penalties. This is done as follows: instead of solving the constrained problem[eq21]a solution is sought for the unconstrained modified problem[eq22]where [eq23] is a penalty function defined as follows:[eq24]

In other words, the optimization algorithm is allowed to search the whole space $U{211d} ^{p}$ for a solution, but when the algorithm proposes a guess that falls outside the parameter space, the function returns a value of $-infty $, so that the guess will never be selected as a solution.

Because the infinite penalty [eq25] is discontinuous and non-differentiable, it is often replaced by penalties that are continuous and differentiable and that are numerically very close to it (see, e.g., Griva, Nash and Sofer 2009). This can lead to significant gains in terms of efficiency and speed of the optimization. Keep in mind, however, that modern optimization software is often capable of dealing with infinite penalties.

Choice of a specific algorithm

Thousands of optimization algorithms have been proposed in the literature (see, e.g., Wikipedia's article on Optimization techniques). The main differences between these algorithms are:

Unless you are an expert in the field, it is generally not a good idea to decide yourself which of these algorithms to use and to write a computer routine from scratch to implement it.

In most cases, your best option is to use the optimization routines that are already built in the statistical software you are using to carry out maximum likelihood estimation. Typically, the choice will be quite limited, so you can try what seems to work best for you.

For example, in MATLAB you have basically two built-in algorithms, one called fminsearch, that does not require the computation of derivatives, and one called fminunc, that does require it. The first one tends to be slow, but is quite robust and can deal also with ill-behaved or discontinuous functions, while the second one is much faster, but cannot properly deal with non-smooth functions.

Whatever your choice, remember that the multi-start approach (see above) provides tremendous value, so always re-run your optimizations several times, with different (and possibly random) starting points, in order to check that the proposed solution is stable.

Derivatives based algorithms

Several algorithms require as input first- and second-order derivatives of the log-likelihood function, and use these derivatives to form new guesses of the parameter value.

Depending on the algorithm, these derivatives can either be provided by the user, in the form of a function that computes the values of the derivatives at each parameter value, or are computed directly by the optimization algorithm, by using numerical differentiation techniques.

Remember that numerical differentiation techniques tend to be unstable, so, if the derivatives of the log-likelihood function can be computed analytically, it is preferable to provide them to the optimization algorithm.

Stopping criteria

As we have seen, a numerical optimization algorithm keeps proposing new guesses of the solution until it finds a good guess, according to some pre-specified criterion (see Step 6 in the diagram above).

What criteria are usually adopted to decide whether a guess is good enough? There are several common criteria, and they are often used in conjunction.

Some of these criteria are briefly described below.


An example of how to perform maximum likelihood estimation with MATLAB is provided in the lecture entitled Maximum likelihood - MATLAB example.


Griva, I., Nash, S., and Sofer, A. (2009) Linear and Nonliner Optimization, 2nd Edition, SIAM.

Newey, W. K. and D. McFadden (1994) "Chapter 35: Large sample estimation and hypothesis testing", in Handbook of Econometrics, Elsevier.

Schoen, F. (1991) " Stochastic techniques for global optimization: a survey of recent advances", Journal of Global Optimization, 1, 207-228.

How to cite

Please cite as:

Taboga, Marco (2021). "Maximum likelihood - Numerical optimization algorithm", Lectures on probability theory and mathematical statistics. Kindle Direct Publishing. Online appendix.

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