QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Selecting a multi-agent system development tool for industrial applications: A case study of self-serving aircraft assets

Industrialists have few example processes they can benchmark against in order to choose a multi-agent development kit. In this paper we present a review of commercial and academic agent tools with the aim of selecting one for developing an intelligent, self-serving asset architecture. In doing so, we map and enhance relevant assessment criteria found in literature. After a preliminary review of 20 multiagent platforms, we examine in further detail those of JADE, JACK and Cougaar. Our findings indicate that Cougaar is well suited for our requirements, showing excellent support for criteria such as scalability, persistence, mobility and lightweightness. © 2010 IEEE.

Parallel implementation of Multilevel BDDC

In application of the Balancing Domain Decomposition by Constraints (BDDC) to a case with many substructures, solving the coarse problem exactly becomes the bottleneck which spoils scalability of the solver. However, it is straightforward for BDDC to substitute the exact solution of the coarse problem by another step of BDDC method with subdomains playing the role of elements. In this way, the algorithm of three-level BDDC method is obtained. If this approach is applied recursively, multilevel BDDC method is derived. We present a detailed description of a recently developed parallel implementation of this algorithm. The implementation is applied to an engineering problem of linear elasticity and a benchmark problem of Stokes flow in a cavity. Results by the multilevel approach are compared to those by the standard (two-level) BDDC method.

Design methodology for composite structures: A small low air-speed wind turbine blade case study

A small low air-speed wind turbine blade case study is used to demonstrate the effectiveness of a materials and design selection methodology described by Monroy Aceves et al. (2008) [24] for composite structures. The blade structure comprises a shell of uniform thickness and a unidirectional reinforcement. The shell outer geometry is fixed by aerodynamic considerations. A wide range of lay-ups are considered for the shell and reinforcement. Structural analysis is undertaken using the finite element method. Results are incorporated into a database for analysis using material selection software. A graphical selection stage is used to identify the lightest blade meeting appropriate design constraints. The proposed solution satisfies the design requirements and improves on the prototype benchmark by reducing the mass by almost 50%. The flexibility of the selection software in allowing identification of trends in the results and modifications to the selection criteria is demonstrated. Introducing a safety factor of two on the material failure stresses increases the mass by only 11%. The case study demonstrates that the proposed design methodology is useful in preliminary design where a very wide range of cases should be considered using relatively simple analysis. © 2011 Elsevier Ltd.

Decay of vibrations along deepwater mooring lines

Model tests for global design verification of deepwater floating structures cannot be made at reasonable scales. An overview of recent research efforts to tackle this challenge is given first, introducing the concept of line truncation techniques. In such a method the upper sections of each line are modelled in detail, capturing the wave action zone and all coupling effects with the vessel. These terminate to an approximate analytical model, that aims to simulate the remainder of the line. The rationale for this is that in deep water the transverse elastic waves of a line are likely to decay before they are reflected at the seabed. The focus of this paper is the verification of this rationale and the ongoing work, which is considering ways to produce a truncation model. Transverse dynamics of a mooring line are modelled using the equations of motion of an inextensible taut string, submerged in still water, one end fixed at the bottom the other assumed to follow the vessel response, which can be harmonic or random. Nonlinear hydrodynamic damping is included; bending and VIV effects are neglected. A dimensional analysis, supported by exact benchmark numerical solutions, has shown that it is possible to produce a universal curve for the decay of transverse vibrations along the line, which is suitable for any kind of line with any top motion. This has a significant engineering benefit, allowing for a rapid assessment of line dynamics - it is very useful in deciding whether a truncated line model is appropriate, and if so, at which point truncation might be applied. Initial efforts in developing a truncated model show that a linearized numerical solution in the frequency domain matches very closely the exact benchmark. Copyright © 2011 by ASME.

Closing the gap: Improved bounds on optimal POMDP solutions

POMDP algorithms have made significant progress in recent years by allowing practitioners to find good solutions to increasingly large problems. Most approaches (including point-based and policy iteration techniques) operate by refining a lower bound of the optimal value function. Several approaches (e.g., HSVI2, SARSOP, grid-based approaches and online forward search) also refine an upper bound. However, approximating the optimal value function by an upper bound is computationally expensive and therefore tightness is often sacrificed to improve efficiency (e.g., sawtooth approximation). In this paper, we describe a new approach to efficiently compute tighter bounds by i) conducting a prioritized breadth first search over the reachable beliefs, ii) propagating upper bound improvements with an augmented POMDP and iii) using exact linear programming (instead of the sawtooth approximation) for upper bound interpolation. As a result, we can represent the bounds more compactly and significantly reduce the gap between upper and lower bounds on several benchmark problems. Copyright © 2011, Association for the Advancement of Artificial Intelligence. All rights reserved.

SiGMa: Simple Greedy Matching for Aligning Large Knowledge Bases

The Internet has enabled the creation of a growing number of large-scale knowledge bases in a variety of domains containing complementary information. Tools for automatically aligning these knowledge bases would make it possible to unify many sources of structured knowledge and answer complex queries. However, the efficient alignment of large-scale knowledge bases still poses a considerable challenge. Here, we present Simple Greedy Matching (SiGMa), a simple algorithm for aligning knowledge bases with millions of entities and facts. SiGMa is an iterative propagation algorithm which leverages both the structural information from the relationship graph as well as flexible similarity measures between entity properties in a greedy local search, thus making it scalable. Despite its greedy nature, our experiments indicate that SiGMa can efficiently match some of the world's largest knowledge bases with high precision. We provide additional experiments on benchmark datasets which demonstrate that SiGMa can outperform state-of-the-art approaches both in accuracy and efficiency.

Seismic analyses of shallow tunnels by dynamic centrifuge tests and finite elements

The increments of internal forces induced in a tunnel lining during earthquakes can be assessed with several procedures at different levels of complexity. However, the substantial lack of well-documented case histories still represents a difficulty in order to validate any of the methods proposed in literature. To bridge this gap, centrifuge model tests were carried out on a circular aluminium tunnel located at two different depths in dense and loose dry sand. Each model has been instrumented for measuring soil motion and internal loads in the lining and tested under several dynamic input signals. The tests performed represented an experimental benchmark to calibrate dynamic analyses with different approaches to account for soil-tunnel kinematic interaction. © 2009 IOS Press.

A preliminary study of a new multi-objective optimization algorithm

This paper presents a preliminary study which describes and evaluates a multi-objective (MO) version of a recently created single objective (SO) optimization algorithm called the "Alliance Algorithm" (AA). The algorithm is based on the metaphorical idea that several tribes, with certain skills and resource needs, try to conquer an environment for their survival and to ally together to improve the likelihood of conquest. The AA has given promising results in several fields to which has been applied, thus the development of a MO variant (MOAA) is a natural extension. Here the MOAA's performance is compared with two well-known MO algorithms: NSGA-II and SPEA-2. The performance measures chosen for this study are the convergence and diversity metrics. The benchmark functions chosen for the comparison are from the ZDT and OKA families and the main classical MO problems. The results show that the three algorithms have similar overall performance. Thus, it is not possible to identify a best algorithm for all the problems; the three algorithms show a certain complementarity because they offer superior performance for different classes of problems. © 2012 IEEE.

Evidence for X(5) critical point symmetry in 128Ce

Lifetimes of excited states in 128Ce were measured using the recoil distance Doppler-shift (RDDS) and the Doppler-shift attenuation (DSAM) methods. The experiments were performed at the Wright Nuclear Structure Laboratory of Yale University. Excited states of 128Ce were populated in the 100Mo(32Si,4n) reaction at 120 MeV and the nuclear γ decay was measured with an array of eight Clover detectors positioned at forward and backward angles. The deduced yrast transition strengths together with the energies of the levels within the ground-state (gs) band of 128Ce are in agreement with the predicted values for the X(5) critical point symmetry. Thus, we suggest 128Ce as a benchmark X(5) nucleus in the mass A ≈ 130 region. © World Scientific Publishing Company.

Occlusive Components Analysis

We study unsupervised learning in a probabilistic generative model for occlusion. The model uses two types of latent variables: one indicates which objects are present in the image, and the other how they are ordered in depth. This depth order then determines how the positions and appearances of the objects present, specified in the model parameters, combine to form the image. We show that the object parameters can be learnt from an unlabelled set of images in which objects occlude one another. Exact maximum-likelihood learning is intractable. However, we show that tractable approximations to Expectation Maximization (EM) can be found if the training images each contain only a small number of objects on average. In numerical experiments it is shown that these approximations recover the correct set of object parameters. Experiments on a novel version of the bars test using colored bars, and experiments on more realistic data, show that the algorithm performs well in extracting the generating causes. Experiments based on the standard bars benchmark test for object learning show that the algorithm performs well in comparison to other recent component extraction approaches. The model and the learning algorithm thus connect research on occlusion with the research field of multiple-causes component extraction methods.

Kernel conditional quantile estimation via reduction revisited

Quantile regression refers to the process of estimating the quantiles of a conditional distribution and has many important applications within econometrics and data mining, among other domains. In this paper, we show how to estimate these conditional quantile functions within a Bayes risk minimization framework using a Gaussian process prior. The resulting non-parametric probabilistic model is easy to implement and allows non-crossing quantile functions to be enforced. Moreover, it can directly be used in combination with tools and extensions of standard Gaussian Processes such as principled hyperparameter estimation, sparsification, and quantile regression with input-dependent noise rates. No existing approach enjoys all of these desirable properties. Experiments on benchmark datasets show that our method is competitive with state-of-the-art approaches. © 2009 IEEE.

The vibro-acoustic analysis of built-up systems using a hybrid method with parametric and non-parametric uncertainties

An existing hybrid finite element (FE)/statistical energy analysis (SEA) approach to the analysis of the mid- and high frequency vibrations of a complex built-up system is extended here to a wider class of uncertainty modeling. In the original approach, the constituent parts of the system are considered to be either deterministic, and modeled using FE, or highly random, and modeled using SEA. A non-parametric model of randomness is employed in the SEA components, based on diffuse wave theory and the Gaussian Orthogonal Ensemble (GOE), and this enables the mean and variance of second order quantities such as vibrational energy and response cross-spectra to be predicted. In the present work the assumption that the FE components are deterministic is relaxed by the introduction of a parametric model of uncertainty in these components. The parametric uncertainty may be modeled either probabilistically, or by using a non-probabilistic approach such as interval analysis, and it is shown how these descriptions can be combined with the non-parametric uncertainty in the SEA subsystems to yield an overall assessment of the performance of the system. The method is illustrated by application to an example built-up plate system which has random properties, and benchmark comparisons are made with full Monte Carlo simulations. © 2012 Elsevier Ltd. All rights reserved.

Video segmentation with superpixels

Due to its importance, video segmentation has regained interest recently. However, there is no common agreement about the necessary ingredients for best performance. This work contributes a thorough analysis of various within- and between-frame affinities suitable for video segmentation. Our results show that a frame-based superpixel segmentation combined with a few motion and appearance-based affinities are sufficient to obtain good video segmentation performance. A second contribution of the paper is the extension of [1] to include motion-cues, which makes the algorithm globally aware of motion, thus improving its performance for video sequences. Finally, we contribute an extension of an established image segmentation benchmark [1] to videos, allowing coarse-to-fine video segmentations and multiple human annotations. Our results are tested on BMDS [2], and compared to existing methods. © 2013 Springer-Verlag.

Sensorless stabilization of bounce juggling

The paper studies the properties of a sinusoidally vibrating wedge billiard as a model for 2-D bounce juggling. It is shown that some periodic orbits that are unstable in the elastic fixed wedge become exponentially stable in the nonelastic vibrating wedge. These orbits are linked with certain classical juggling patterns, providing an interesting benchmark for the study of the frequency-locking properties in human rhythmic tasks. Experimental results on sensorless stabilization of juggling patterns are described. © 2006 IEEE.