Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Projective Limit Random Probabilities on Polish Spaces

A pivotal problem in Bayesian nonparametrics is the construction of prior distributions on the space M(V) of probability measures on a given domain V. In principle, such distributions on the infinite-dimensional space M(V) can be constructed from their finite-dimensional marginals---the most prominent example being the construction of the Dirichlet process from finite-dimensional Dirichlet distributions. This approach is both intuitive and applicable to the construction of arbitrary distributions on M(V), but also hamstrung by a number of technical difficulties. We show how these difficulties can be resolved if the domain V is a Polish topological space, and give a representation theorem directly applicable to the construction of any probability distribution on M(V) whose first moment measure is well-defined. The proof draws on a projective limit theorem of Bochner, and on properties of set functions on Polish spaces to establish countable additivity of the resulting random probabilities.

The wave transmission coefficients and coupling loss factors of point connected structures

This analysis is concerned with the calculation of the elastic wave transmission coefficients and coupling loss factors between an arbitrary number of structural components that are coupled at a point. A general approach to the problem is presented and it is demonstrated that the resulting coupling loss factors satisfy reciprocity. A key aspect of the method is the consideration of cylindrical waves in two-dimensional components, and this builds upon recent results regarding the energetics of diffuse wavefields when expressed in cylindrical coordinates. Specific details of the method are given for beam and thin plate components, and a number of examples are presented. © 2002 Acoustical Society of America.

The modified Kanerva model for automatic speech recognition

A parallel processing network derived from Kanerva's associative memory theory Kanerva 1984 is shown to be able to train rapidly on connected speech data and recognize further speech data with a label error rate of 0·68%. This modified Kanerva model can be trained substantially faster than other networks with comparable pattern discrimination properties. Kanerva presented his theory of a self-propagating search in 1984, and showed theoretically that large-scale versions of his model would have powerful pattern matching properties. This paper describes how the design for the modified Kanerva model is derived from Kanerva's original theory. Several designs are tested to discover which form may be implemented fastest while still maintaining versatile recognition performance. A method is developed to deal with the time varying nature of the speech signal by recognizing static patterns together with a fixed quantity of contextual information. In order to recognize speech features in different contexts it is necessary for a network to be able to model disjoint pattern classes. This type of modelling cannot be performed by a single layer of links. Network research was once held back by the inability of single-layer networks to solve this sort of problem, and the lack of a training algorithm for multi-layer networks. Rumelhart, Hinton & Williams 1985 provided one solution by demonstrating the "back propagation" training algorithm for multi-layer networks. A second alternative is used in the modified Kanerva model. A non-linear fixed transformation maps the pattern space into a space of higher dimensionality in which the speech features are linearly separable. A single-layer network may then be used to perform the recognition. The advantage of this solution over the other using multi-layer networks lies in the greater power and speed of the single-layer network training algorithm. © 1989.