There is a deep and useful connection between statistical mechanics (the behavior of systems with many degrees of freedom in thermal equilibrium at a finite temperature) and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters). A detailed analogy with annealing in solids provides a framework for optimization of the properties of very large and complex systems. This connection to statistical mechanics exposes new information and provides an unfamiliar perspective on traditional optimization problems and methods.

https://science.sciencemag.org/content/sci/220/4598/671.full.pdf

Optimization by Simulated Annealing

Summary: The program MRBAYES performs Bayesian inference of phylogeny using a variant of Markov chain Monte Carlo. Availability: MRBAYES, including the source code, documentation, sample data files, and an executable, is available at http://brahms.biology.rochester.edu/software.html.

http://webpages.icav.up.pt/PTDC/BIA-BEC/104097/2008/23.pdf

MRBAYES: Bayesian inference of phylogenetic trees

From the Publisher:
This is the first comprehensive treatment of feed-forward neural networks from the perspective of statistical pattern recognition. After introducing the basic concepts, the book examines techniques for modelling probability density functions and the properties and merits of the multi-layer perceptron and radial basis function network models. Also covered are various forms of error functions, principal algorithms for error function minimalization, learning and generalization in neural networks, and Bayesian techniques and their applications. Designed as a text, with over 100 exercises, this fully up-to-date work will benefit anyone involved in the fields of neural computation and pattern recognition.

/pdf/neural-networks-for-pattern-recognition-34puigiau1.pdf

Neural networks for pattern recognition

We make an analogy between images and statistical mechanics systems. Pixel gray levels and the presence and orientation of edges are viewed as states of atoms or molecules in a lattice-like physical system. The assignment of an energy function in the physical system determines its Gibbs distribution. Because of the Gibbs distribution, Markov random field (MRF) equivalence, this assignment also determines an MRF image model. The energy function is a more convenient and natural mechanism for embodying picture attributes than are the local characteristics of the MRF. For a range of degradation mechanisms, including blurring, nonlinear deformations, and multiplicative or additive noise, the posterior distribution is an MRF with a structure akin to the image model. By the analogy, the posterior distribution defines another (imaginary) physical system. Gradual temperature reduction in the physical system isolates low energy states (``annealing''), or what is the same thing, the most probable states under the Gibbs distribution. The analogous operation under the posterior distribution yields the maximum a posteriori (MAP) estimate of the image given the degraded observations. The result is a highly parallel ``relaxation'' algorithm for MAP estimation. We establish convergence properties of the algorithm and we experiment with some simple pictures, for which good restorations are obtained at low signal-to-noise ratios.

/pdf/stochastic-relaxation-gibbs-distributions-and-the-bayesian-4c0mbkv82j.pdf

Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images

SUMMARY A generalization of the sampling method introduced by Metropolis et al. (1953) is presented along with an exposition of the relevant theory, techniques of application and methods and difficulties of assessing the error in Monte Carlo estimates. Examples of the methods, including the generation of random orthogonal matrices and potential applications of the methods to numerical problems arising in statistics, are discussed. For numerical problems in a large number of dimensions, Monte Carlo methods are often more efficient than conventional numerical methods. However, implementation of the Monte Carlo methods requires sampling from high dimensional probability distributions and this may be very difficult and expensive in analysis and computer time. General methods for sampling from, or estimating expectations with respect to, such distributions are as follows. (i) If possible, factorize the distribution into the product of one-dimensional conditional distributions from which samples may be obtained. (ii) Use importance sampling, which may also be used for variance reduction. That is, in order to evaluate the integral J = X) p(x)dx = Ev(f), where p(x) is a probability density function, instead of obtaining independent samples XI, ..., Xv from p(x) and using the estimate J, = Zf(xi)/N, we instead obtain the sample from a distribution with density q(x) and use the estimate J2 = Y{f(xj)p(x1)}/{q(xj)N}. This may be advantageous if it is easier to sample from q(x) thanp(x), but it is a difficult method to use in a large number of dimensions, since the values of the weights w(xi) = p(x1)/q(xj) for reasonable values of N may all be extremely small, or a few may be extremely large. In estimating the probability of an event A, however, these difficulties may not be as serious since the only values of w(x) which are important are those for which x -A. Since the methods proposed by Trotter & Tukey (1956) for the estimation of conditional expectations require the use of importance sampling, the same difficulties may be encountered in their use. (iii) Use a simulation technique; that is, if it is difficult to sample directly from p(x) or if p(x) is unknown, sample from some distribution q(y) and obtain the sample x values as some function of the corresponding y values. If we want samples from the conditional dis

https://www.jstor.org/stable/pdfplus/2334940.pdf

Monte Carlo Sampling Methods Using Markov Chains and Their Applications

A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over configuration space. Results for the two‐dimensional rigid‐sphere system have been obtained on the Los Alamos MANIAC and are presented here. These results are compared to the free volume equation of state and to a four‐term virial coefficient expansion.

/pdf/equation-of-state-calculations-by-fast-computing-machines-3uajhlns3j.pdf

Equation of state calculations by fast computing machines

The behavior of chains of very many molecules is investigated by solving a restricted random walk problem on a cubic lattice in three dimensions and a square lattice in two dimensions. In the Monte Carlo calculation a large number of chains are generated at random, subject to the restrictions of no crossing or doubling back, to give the average extension of the chain 〈R2〉Av as a function of N, the number of links in the chain. A system of weights is used in order that all possible allowed chains are counted equally. Results for the true random walk problem without weights are obtained also.

/pdf/monte-carlo-calculation-of-the-average-extension-of-339o78osqf.pdf

Monte carlo calculation of the average extension of molecular chains

The equation of state of three‐dimensional hard spheres has been obtained by the Monte Carlo method Some qualitative results for a system of two‐dimensional molecules with Lennard‐Jones interaction are also given, as well as a general discussion of the usefulness and limitations of the Monte Carlo method

Arianna W. Rosenbluth

Papers

Equation of state calculations by fast computing machines

Monte carlo calculation of the average extension of molecular chains

Further Results on Monte Carlo Equations of State