Hierarchical fractional-step approximations and parallel kinetic Monte Carlo algorithms

We present a mathematical framework for constructing and analyzing parallel algorithms for lattice Kinetic Monte Carlo (KMC) simulations. The resulting algorithms have the capacity to simulate a wide range of spatio-temporal scales in spatially distributed, non-equilibrium physiochemical processes with complex chemistry and transport micro-mechanisms. The algorithms can be tailored to specific hierarchical parallel architectures such as multi-core processors or clusters of Graphical Processing Units (GPUs). The proposed parallel algorithms are controlled-error approximations of kinetic Monte Carlo algorithms, departing from the predominant paradigm of creating parallel KMC algorithms with exactly the same master equation as the serial one. Our methodology relies on a spatial decomposition of the Markov operator underlying the KMC algorithm into a hierarchy of operators corresponding to the processors' structure in the parallel architecture. Based on this operator decomposition, we formulate Fractional Step Approximation schemes by employing the Trotter Theorem and its random variants; these schemes, (a) determine the communication schedule} between processors, and (b) are run independently on each processor through a serial KMC simulation, called a kernel, on each fractional step time-window. Furthermore, the proposed mathematical framework allows us to rigorously justify the numerical and statistical consistency of the proposed algorithms, showing the convergence of our approximating schemes to the original serial KMC. The approach also provides a systematic evaluation of different processor communicating schedules.Comment: 34 pages, 9 figure

Multifractal Characterization of Protein Contact Networks

The multifractal detrended fluctuation analysis of time series is able to reveal the presence of long-range correlations and, at the same time, to characterize the self-similarity of the series. The rich information derivable from the characteristic exponents and the multifractal spectrum can be further analyzed to discover important insights about the underlying dynamical process. In this paper, we employ multifractal analysis techniques in the study of protein contact networks. To this end, initially a network is mapped to three different time series, each of which is generated by a stationary unbiased random walk. To capture the peculiarities of the networks at different levels, we accordingly consider three observables at each vertex: the degree, the clustering coefficient, and the closeness centrality. To compare the results with suitable references, we consider also instances of three well-known network models and two typical time series with pure monofractal and multifractal properties. The first result of notable interest is that time series associated to proteins contact networks exhibit long-range correlations (strong persistence), which are consistent with signals in-between the typical monofractal and multifractal behavior. Successively, a suitable embedding of the multifractal spectra allows to focus on ensemble properties, which in turn gives us the possibility to make further observations regarding the considered networks. In particular, we highlight the different role that small and large fluctuations of the considered observables play in the characterization of the network topology

Semi-automated creation of converged iTV services: From macromedia director simulations to services ready for broadcast

While sound and video may capture viewers’ attention, interaction can captivate them. This has not been available prior to the advent of Digital Television. In fact, what lies at the heart of the Digital Television revolution is this new type of interactive content, offered in the form of interactive Television (iTV) services. On top of that, the new world of converged networks has created a demand for a new type of converged services on a range of mobile terminals (Tablet PCs, PDAs and mobile phones). This paper aims at presenting a new approach to service creation that allows for the semi-automatic translation of simulations and rapid prototypes created in the accessible desktop multimedia authoring package Macromedia Director into services ready for broadcast. This is achieved by a series of tools that de-skill and speed-up the process of creating digital TV user interfaces (UI) and applications for mobile terminals. The benefits of rapid prototyping are essential for the production of these new types of services, and are therefore discussed in the first section of this paper. In the following sections, an overview of the operation of content, service, creation and management sub-systems is presented, which illustrates why these tools compose an important and integral part of a system responsible of creating, delivering and managing converged broadcast and telecommunications services. The next section examines a number of metadata languages candidates for describing the iTV services user interface and the schema language adopted in this project. A detailed description of the operation of the two tools is provided to offer an insight of how they can be used to de-skill and speed-up the process of creating digital TV user interfaces and applications for mobile terminals. Finally, representative broadcast oriented and telecommunication oriented converged service components are also introduced, demonstrating how these tools have been used to generate different types of services

Computer model calibration with large non-stationary spatial outputs: application to the calibration of a climate model

Bayesian calibration of computer models tunes unknown input parameters by comparing outputs with observations. For model outputs that are distributed over space, this becomes computationally expensive because of the output size. To overcome this challenge, we employ a basis representation of the model outputs and observations: we match these decompositions to carry out the calibration efficiently. In the second step, we incorporate the non-stationary behaviour, in terms of spatial variations of both variance and correlations, in the calibration. We insert two integrated nested Laplace approximation-stochastic partial differential equation parameters into the calibration. A synthetic example and a climate model illustration highlight the benefits of our approach

The Computational Diet: A Review of Computational Methods Across Diet, Microbiome, and Health.

Food and human health are inextricably linked. As such, revolutionary impacts on health have been derived from advances in the production and distribution of food relating to food safety and fortification with micronutrients. During the past two decades, it has become apparent that the human microbiome has the potential to modulate health, including in ways that may be related to diet and the composition of specific foods. Despite the excitement and potential surrounding this area, the complexity of the gut microbiome, the chemical composition of food, and their interplay in situ remains a daunting task to fully understand. However, recent advances in high-throughput sequencing, metabolomics profiling, compositional analysis of food, and the emergence of electronic health records provide new sources of data that can contribute to addressing this challenge. Computational science will play an essential role in this effort as it will provide the foundation to integrate these data layers and derive insights capable of revealing and understanding the complex interactions between diet, gut microbiome, and health. Here, we review the current knowledge on diet-health-gut microbiota, relevant data sources, bioinformatics tools, machine learning capabilities, as well as the intellectual property and legislative regulatory landscape. We provide guidance on employing machine learning and data analytics, identify gaps in current methods, and describe new scenarios to be unlocked in the next few years in the context of current knowledge