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.

Reinforcement learning with reference tracking control in continuous state spaces

The contribution described in this paper is an algorithm for learning nonlinear, reference tracking, control policies given no prior knowledge of the dynamical system and limited interaction with the system through the learning process. Concepts from the field of reinforcement learning, Bayesian statistics and classical control have been brought together in the formulation of this algorithm which can be viewed as a form of indirect self tuning regulator. On the task of reference tracking using a simulated inverted pendulum it was shown to yield generally improved performance on the best controller derived from the standard linear quadratic method using only 30 s of total interaction with the system. Finally, the algorithm was shown to work on the simulated double pendulum proving its ability to solve nontrivial control tasks. © 2011 IEEE.

Thermal stratification produced by plumes and jets in enclosed spaces

The airflow and thermal stratification produced by a localised heat source located at floor level in a closed room is of considerable practical interest and is commonly referred to as a 'filling box'. In rooms with low aspect ratios H/R ≲ 1 (room height H to characteristic horizontal dimension R) the thermal plume spreads laterally on reaching the ceiling and a descending horizontal 'front' forms separating a stably stratified, warm upper region from cooler air below. The stratification is well predicted for H/R ≲ 1 by the original filling box model of Baines and Turner (J. Fluid. Mech. 37 (1968) 51). This model represents a somewhat idealised situation of a plume rising from a point source of buoyancy alone-in particular the momentum flux at the source is zero. In practical situations, real sources of heating and cooling in a ventilation system often include initial fluxes of both buoyancy and momentum, e.g. where a heating system vents warm air into a space. This paper describes laboratory experiments to determine the dependence of the 'front' formation and stratification on the source momentum and buoyancy fluxes of a single source, and on the location and relative strengths of two sources from which momentum and buoyancy fluxes were supplied separately. For a single source with a non-zero input of momentum, the rate of descent of the front is more rapid than for the case of zero source momentum flux and increases with increasing momentum input. Increasing the source momentum flux effectively increases the height of the enclosure, and leads to enhanced overturning motions and finally to complete mixing for highly momentum-driven flows. Stratified flows may be maintained by reducing the aspect ratio of the enclosure. At these low aspect ratios different long-time behaviour is observed depending on the nature of the heat input. A constant heat flux always produces a stratified interior at large times. On the other hand, a constant temperature supply ultimately produces a well-mixed space at the supply temperature. For separate sources of momentum and buoyancy, the developing stratification is shown to be strongly dependent on the separation of the sources and their relative strengths. Even at small separation distances the stratification initially exhibits horizontal inhomogeneity with localised regions of warm fluid (from the buoyancy source) and cool fluid. This inhomogeneity is less pronounced as the strength of one source is increased relative to the other. Regardless of the strengths of the sources, a constant buoyancy flux source dominates after sufficiently large times, although the strength of the momentum source determines whether the enclosure is initially well mixed (strong momentum source) or stably stratified (weak momentum source). © 2001 Elsevier Science Ltd. All rights reserved.

Generalized vector control for brushless doubly fed machines with nested-loop rotor

This paper presents a generalized vector control system for a generic brushless doubly fed (induction) machine (BDFM) with nested-loop type rotor. The generic BDFM consists of p1/p2 pole-pair stator windings and a nested-loop rotor with N number of loops per nest. The vector control system is derived based on the basic BDFM equation in the synchronous mode accompanied with an appropriate synchronization approach to the grid. An analysis is performed for the vector control system using the generic BDFM vector model. The analysis proves the efficacy of the proposed approach in BDFM electromagnetic torque and rotor flux control. In fact, in the proposed vector control system, the BDFM torque can be controlled very effectively promising a high-performance BDFM shaft speed control system. A closed-loop shaft speed control system is composed based on the presented vector control system whose performance is examined both in simulations and experiments. The results confirm the high performance of the proposed approach in BDFM shaft speed control as well as a very close agreement between the simulations and experiments. Tests are performed on a 180-frame prototype BDFM. © 2012 IEEE.

Elemental unbiased estimators for the Generalized Pareto tail

Unbiased location- and scale-invariant `elemental' estimators for the GPD tail parameter are constructed. Each involves three log-spacings. The estimators are unbiased for finite sample sizes, even as small as N=3. It is shown that the elementals form a complete basis for unbiased location- and scale-invariant estimators constructed from linear combinations of log-spacings. Preliminary numerical evidence is presented which suggests that elemental combinations can be constructed which are consistent estimators of the tail parameter for samples drawn from the pure GPD family.

Elemental estimators for the Generalized Extreme Value tail

In a companion paper (McRobie(2013) arxiv:1304.3918), a simple set of `elemental' estimators was presented for the Generalized Pareto tail parameter. Each elemental estimator: involves only three log-spacings; is absolutely unbiased for all values of the tail parameter; is location- and scale-invariant; and is valid for all sample sizes $N$, even as small as $N= 3$. It was suggested that linear combinations of such elementals could then be used to construct efficient unbiased estimators. In this paper, the analogous mathematical approach is taken to the Generalised Extreme Value (GEV) distribution. The resulting elemental estimators, although not absolutely unbiased, are found to have very small bias, and may thus provide a useful basis for the construction of efficient estimators.

Consensus in non-commutative spaces

Convergence analysis of consensus algorithms is revisited in the light of the Hilbert distance. The Lyapunov function used in the early analysis by Tsitsiklis is shown to be the Hilbert distance to consensus in log coordinates. Birkhoff theorem, which proves contraction of the Hilbert metric for any positive homogeneous monotone map, provides an early yet general convergence result for consensus algorithms. Because Birkhoff theorem holds in arbitrary cones, we extend consensus algorithms to the cone of positive definite matrices. The proposed generalization finds applications in the convergence analysis of quantum stochastic maps, which are a generalization of stochastic maps to non-commutative probability spaces. ©2010 IEEE.

Generalized power method for sparse principal component analysis

In this paper we develop a new approach to sparse principal component analysis (sparse PCA). We propose two single-unit and two block optimization formulations of the sparse PCA problem, aimed at extracting a single sparse dominant principal component of a data matrix, or more components at once, respectively. While the initial formulations involve nonconvex functions, and are therefore computationally intractable, we rewrite them into the form of an optimization program involving maximization of a convex function on a compact set. The dimension of the search space is decreased enormously if the data matrix has many more columns (variables) than rows. We then propose and analyze a simple gradient method suited for the task. It appears that our algorithm has best convergence properties in the case when either the objective function or the feasible set are strongly convex, which is the case with our single-unit formulations and can be enforced in the block case. Finally, we demonstrate numerically on a set of random and gene expression test problems that our approach outperforms existing algorithms both in quality of the obtained solution and in computational speed. © 2010 Michel Journée, Yurii Nesterov, Peter Richtárik and Rodolphe Sepulchre.

Efficient decoding with generative score-spaces using the expectation semiring

State-of-the-art speech recognisers are usually based on hidden Markov models (HMMs). They model a hidden symbol sequence with a Markov process, with the observations independent given that sequence. These assumptions yield efficient algorithms, but limit the power of the model. An alternative model that allows a wide range of features, including word- and phone-level features, is a log-linear model. To handle, for example, word-level variable-length features, the original feature vectors must be segmented into words. Thus, decoding must find the optimal combination of segmentation of the utterance into words and word sequence. Features must therefore be extracted for each possible segment of audio. For many types of features, this becomes slow. In this paper, long-span features are derived from the likelihoods of word HMMs. Derivatives of the log-likelihoods, which break the Markov assumption, are appended. Previously, decoding with this model took cubic time in the length of the sequence, and longer for higher-order derivatives. This paper shows how to decode in quadratic time. © 2013 IEEE.

Generalized phenomenological model for the viscoelasticity of idealized asphalts

A generalized theory for the viscoelastic behavior of idealized bituminous mixtures (asphalts) is presented. The mathematical model incorporates strain rate and temperature dependency as well as nonmonotonic loading and unloading with shape recovery. The stiffening effect of the aggregate is included. The model is of phenomenological nature. It can be calibrated using a relatively limited set of experimental parameters, obtainable by uniaxial tests. It is shown that the mathematical model can be represented as a special nonlinear form of the Burgers model. This facilitates the derivation of numerical algorithms for solving the constitutive equations. A numerical scheme is implemented in a user material subroutine (UMAT) in the finite-element analysis (FEA) code ABAQUS. Simulation results are compared with uniaxial and indentation tests on an idealized asphalt mix. © 2014 American Society of Civil Engineers.