44,924 research outputs found

    Identifying and addressing adaptability and information system requirements for tactical management

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    Exploration of Reaction Pathways and Chemical Transformation Networks

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    For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

    Research and Education in Computational Science and Engineering

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    Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

    Workflow resource pattern modelling and visualization

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    Workflow patterns have been recognized as the theoretical basis to modeling recurring problems in workflow systems. A form of workflow patterns, known as the resource patterns, characterise the behaviour of resources in workflow systems. Despite the fact that many resource patterns have been discovered, people still preclude them from many workflow system implementations. One of reasons could be obscurityin the behaviour of and interaction between resources and a workflow management system. Thus, we provide a modelling and visualization approach for the resource patterns, enabling a resource behaviour modeller to intuitively see the specific resource patterns involved in the lifecycle of a workitem. We believe this research can be extended to benefit not only workflow modelling, but also other applications, such as model validation, human resource behaviour modelling, and workflow model visualization

    From Social Simulation to Integrative System Design

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    As the recent financial crisis showed, today there is a strong need to gain "ecological perspective" of all relevant interactions in socio-economic-techno-environmental systems. For this, we suggested to set-up a network of Centers for integrative systems design, which shall be able to run all potentially relevant scenarios, identify causality chains, explore feedback and cascading effects for a number of model variants, and determine the reliability of their implications (given the validity of the underlying models). They will be able to detect possible negative side effect of policy decisions, before they occur. The Centers belonging to this network of Integrative Systems Design Centers would be focused on a particular field, but they would be part of an attempt to eventually cover all relevant areas of society and economy and integrate them within a "Living Earth Simulator". The results of all research activities of such Centers would be turned into informative input for political Decision Arenas. For example, Crisis Observatories (for financial instabilities, shortages of resources, environmental change, conflict, spreading of diseases, etc.) would be connected with such Decision Arenas for the purpose of visualization, in order to make complex interdependencies understandable to scientists, decision-makers, and the general public.Comment: 34 pages, Visioneer White Paper, see http://www.visioneer.ethz.c

    Generating collaborative systems for digital libraries: A model-driven approach

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    This is an open access article shared under a Creative Commons Attribution 3.0 Licence (http://creativecommons.org/licenses/by/3.0/). Copyright @ 2010 The Authors.The design and development of a digital library involves different stakeholders, such as: information architects, librarians, and domain experts, who need to agree on a common language to describe, discuss, and negotiate the services the library has to offer. To this end, high-level, language-neutral models have to be devised. Metamodeling techniques favor the definition of domainspecific visual languages through which stakeholders can share their views and directly manipulate representations of the domain entities. This paper describes CRADLE (Cooperative-Relational Approach to Digital Library Environments), a metamodel-based framework and visual language for the definition of notions and services related to the development of digital libraries. A collection of tools allows the automatic generation of several services, defined with the CRADLE visual language, and of the graphical user interfaces providing access to them for the final user. The effectiveness of the approach is illustrated by presenting digital libraries generated with CRADLE, while the CRADLE environment has been evaluated by using the cognitive dimensions framework

    Drawing OWL 2 ontologies with Eddy the editor

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    In this paper we introduce Eddy, a new open-source tool for the graphical editing of OWL~2 ontologies. Eddy is specifically designed for creating ontologies in Graphol, a completely visual ontology language that is equivalent to OWL~2. Thus, in Eddy ontologies are easily drawn as diagrams, rather than written as sets of formulas, as commonly happens in popular ontology design and engineering environments. This makes Eddy particularly suited for usage by people who are more familiar with diagramatic languages for conceptual modeling rather than with typical ontology formalisms, as is often required in non-academic and industrial contexts. Eddy provides intuitive functionalities for specifying Graphol diagrams, guarantees their syntactic correctness, and allows for exporting them in standard OWL 2 syntax. A user evaluation study we conducted shows that Eddy is perceived as an easy and intuitive tool for ontology specification

    Computational Simulation and 3D Virtual Reality Engineering Tools for Dynamical Modeling and Imaging of Composite Nanomaterials

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    An adventure at engineering design and modeling is possible with a Virtual Reality Environment (VRE) that uses multiple computer-generated media to let a user experience situations that are temporally and spatially prohibiting. In this paper, an approach to developing some advanced architecture and modeling tools is presented to allow multiple frameworks work together while being shielded from the application program. This architecture is being developed in a framework of workbench interactive tools for next generation nanoparticle-reinforced damping/dynamic systems. Through the use of system, an engineer/programmer can respectively concentrate on tailoring an engineering design concept of novel system and the application software design while using existing databases/software outputs.Comment: Submitted on behalf of TIMA Editions (http://irevues.inist.fr/tima-editions
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