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.

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Neural networks for pattern recognition

Numerical Optimization presents a comprehensive and up-to-date description of the most effective methods in continuous optimization. It responds to the growing interest in optimization in engineering, science, and business by focusing on the methods that are best suited to practical problems. For this new edition the book has been thoroughly updated throughout. There are new chapters on nonlinear interior methods and derivative-free methods for optimization, both of which are used widely in practice and the focus of much current research. Because of the emphasis on practical methods, as well as the extensive illustrations and exercises, the book is accessible to a wide audience. It can be used as a graduate text in engineering, operations research, mathematics, computer science, and business. It also serves as a handbook for researchers and practitioners in the field. The authors have strived to produce a text that is pleasant to read, informative, and rigorous - one that reveals both the beautiful nature of the discipline and its practical side.

Numerical Optimization

We study the numerical performance of a limited memory quasi-Newton method for large scale optimization, which we call the L-BFGS method. We compare its performance with that of the method developed by Buckley and LeNir (1985), which combines cycles of BFGS steps and conjugate direction steps. Our numerical tests indicate that the L-BFGS method is faster than the method of Buckley and LeNir, and is better able to use additional storage to accelerate convergence. We show that the L-BFGS method can be greatly accelerated by means of a simple scaling. We then compare the L-BFGS method with the partitioned quasi-Newton method of Griewank and Toint (1982a). The results show that, for some problems, the partitioned quasi-Newton method is clearly superior to the L-BFGS method. However we find that for other problems the L-BFGS method is very competitive due to its low iteration cost. We also study the convergence properties of the L-BFGS method, and prove global convergence on uniformly convex problems.

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On the limited memory BFGS method for large scale optimization

During the last decade, the data sizes have grown faster than the speed of processors. In this context, the capabilities of statistical machine learning methods is limited by the computing time rather than the sample size. A more precise analysis uncovers qualitatively different tradeoffs for the case of small-scale and large-scale learning problems. The large-scale case involves the computational complexity of the underlying optimization algorithm in non-trivial ways. Unlikely optimization algorithms such as stochastic gradient descent show amazing performance for large-scale problems. In particular, second order stochastic gradient and averaged stochastic gradient are asymptotically efficient after a single pass on the training set.

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Large-Scale Machine Learning with Stochastic Gradient Descent

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simulations are not disrupted by large van der Waals repulsive interactions, atoms from different molecules must keep safe pairwise distances. Obtaining such a molecular arrangement can be considered a packing problem: Each type molecule must satisfy spatial constraints related to the geometry of the system, and the distance between atoms of different molecules must be greater than some specified tolerance. We have developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three-dimensional regions. The regions may be intersections of spheres, ellipses, cylinders, planes, or boxes. The user must provide only the structure of one molecule of each type and the geometrical constraints that each type of molecule must satisfy. Building complex mixtures, interfaces, solvating biomolecules in water, other solvents, or mixtures of solvents, is straightforward. In addition, different atoms belonging to the same molecule may also be restricted to different spatial regions, in such a way that more ordered molecular arrangements can be built, as micelles, lipid double-layers, etc. The packing time for state-of-the-art molecular dynamics systems varies from a few seconds to a few minutes in a personal computer. The input files are simple and currently compatible with PDB, Tinker, Molden, or Moldy coordinate files. The package is distributed as free software and can be downloaded from http://www.ime.unicamp.br/~martinez/packmol/.

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PACKMOL: a package for building initial configurations for molecular dynamics simulations.

Preface 1. Introduction. Problems to be considered Characteristics of 'real-world' problems Finite-precision arithmetic and measurement of error Exercises 2. Nonlinear Problems in One Variable. What is not possible Newton's method for solving one equation in one unknown Convergence of sequences of real numbers Convergence of Newton's method Globally convergent methods for solving one equation in one uknown Methods when derivatives are unavailable Minimization of a function of one variable Exercises 3. Numerical Linear Algebra Background. Vector and matrix norms and orthogonality Solving systems of linear equations-matrix factorizations Errors in solving linear systems Updating matrix factorizations Eigenvalues and positive definiteness Linear least squares Exercises 4. Multivariable Calculus Background Derivatives and multivariable models Multivariable finite-difference derivatives Necessary and sufficient conditions for unconstrained minimization Exercises 5. Newton's Method for Nonlinear Equations and Unconstrained Minimization. Newton's method for systems of nonlinear equations Local convergence of Newton's method The Kantorovich and contractive mapping theorems Finite-difference derivative methods for systems of nonlinear equations Newton's method for unconstrained minimization Finite difference derivative methods for unconstrained minimization Exercises 6. Globally Convergent Modifications of Newton's Method. The quasi-Newton framework Descent directions Line searches The model-trust region approach Global methods for systems of nonlinear equations Exercises 7. Stopping, Scaling, and Testing. Scaling Stopping criteria Testing Exercises 8. Secant Methods for Systems of Nonlinear Equations. Broyden's method Local convergence analysis of Broyden's method Implementation of quasi-Newton algorithms using Broyden's update Other secant updates for nonlinear equations Exercises 9. Secant Methods for Unconstrained Minimization. The symmetric secant update of Powell Symmetric positive definite secant updates Local convergence of positive definite secant methods Implementation of quasi-Newton algorithms using the positive definite secant update Another convergence result for the positive definite secant method Other secant updates for unconstrained minimization Exercises 10. Nonlinear Least Squares. The nonlinear least-squares problem Gauss-Newton-type methods Full Newton-type methods Other considerations in solving nonlinear least-squares problems Exercises 11. Methods for Problems with Special Structure. The sparse finite-difference Newton method Sparse secant methods Deriving least-change secant updates Analyzing least-change secant methods Exercises Appendix A. A Modular System of Algorithms for Unconstrained Minimization and Nonlinear Equations (by Robert Schnabel) Appendix B. Test Problems (by Robert Schnabel) References Author Index Subject Index.

Robert B. Schnabel

Papers

Numerical Methods for Unconstrained Optimization and Nonlinear Equations (Classics in Applied Mathematics, 16)