ooDACE toolbox: a flexible object-oriented Kriging implementation

When analyzing data from computationally expensive simulation codes, surrogate modeling methods are firmly established as facilitators for design space exploration, sensitivity analysis, visualization and optimization. Kriging is a popular surrogate modeling technique used for the Design and Analysis of Computer Experiments (DACE). Hence, the past decade Kriging has been the subject of extensive research and many extensions have been proposed, e.g., co-Kriging, stochastic Kriging, blind Kriging, etc. However, few Kriging implementations are publicly available and tailored towards scientists and engineers. Furthermore, no Kriging toolbox exists that unifies several Kriging flavors. This paper addresses this need by presenting an efficient object-oriented Kriging implementation and several Kriging extensions, providing a flexible and easily extendable framework to test and implement new Kriging flavors while reusing as much code as possible

Engineering polymer informatics: Towards the computer-aided design of polymers

The computer-aided design of polymers is one of the holy grails of modern chemical informatics and of significant interest for a number of communities in polymer science. The paper outlines a vision for the in silico design of polymers and presents an information model for polymers based on modern semantic web technologies, thus laying the foundations for achieving the vision

A Review on the Application of Natural Computing in Environmental Informatics

Natural computing offers new opportunities to understand, model and analyze the complexity of the physical and human-created environment. This paper examines the application of natural computing in environmental informatics, by investigating related work in this research field. Various nature-inspired techniques are presented, which have been employed to solve different relevant problems. Advantages and disadvantages of these techniques are discussed, together with analysis of how natural computing is generally used in environmental research.Comment: Proc. of EnviroInfo 201

Practical applications of probabilistic model checking to communication protocols

Probabilistic model checking is a formal verification technique for the analysis of systems that exhibit stochastic behaviour. It has been successfully employed in an extremely wide array of application domains including, for example, communication and multimedia protocols, security and power management. In this chapter we focus on the applicability of these techniques to the analysis of communication protocols. An analysis of the performance of such systems must successfully incorporate several crucial aspects, including concurrency between multiple components, real-time constraints and randomisation. Probabilistic model checking, in particular using probabilistic timed automata, is well suited to such an analysis. We provide an overview of this area, with emphasis on an industrially relevant case study: the IEEE 802.3 (CSMA/CD) protocol. We also discuss two contrasting approaches to the implementation of probabilistic model checking, namely those based on numerical computation and those based on discrete-event simulation. Using results from the two tools PRISM and APMC, we summarise the advantages, disadvantages and trade-offs associated with these techniques

Investigating modularity in the analysis of process algebra models of biochemical systems

Compositionality is a key feature of process algebras which is often cited as one of their advantages as a modelling technique. It is certainly true that in biochemical systems, as in many other systems, model construction is made easier in a formalism which allows the problem to be tackled compositionally. In this paper we consider the extent to which the compositional structure which is inherent in process algebra models of biochemical systems can be exploited during model solution. In essence this means using the compositional structure to guide decomposed solution and analysis. Unfortunately the dynamic behaviour of biochemical systems exhibits strong interdependencies between the components of the model making decomposed solution a difficult task. Nevertheless we believe that if such decomposition based on process algebras could be established it would demonstrate substantial benefits for systems biology modelling. In this paper we present our preliminary investigations based on a case study of the pheromone pathway in yeast, modelling in the stochastic process algebra Bio-PEPA