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Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2019-12-19 , DOI: 10.1021/acs.jced.9b00739
Martin Thomas Horsch 1 , Christoph Niethammer 2 , Gianluca Boccardo 3 , Paola Carbone 4 , Silvia Chiacchiera 1 , Mara Chiricotto 4 , Joshua D. Elliott 4 , Vladimir Lobaskin 5 , Philipp Neumann 6 , Peter Schiffels 7 , Michael A. Seaton 1 , Ilian T. Todorov 1 , Jadran Vrabec 8 , Welchy Leite Cavalcanti 7
Affiliation  

By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modeling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modeling. As a proof of concept, OSMO is employed to describe a use case of the TaLPas workflow management system, a scheduler and workflow optimizer for particle-based simulations.

中文翻译:

计算分子工程中的语义互操作性和数据来源的表征

通过引入用于描述所采用的模拟工作流的元数据的通用表示系统,计算分子工程中的各种数据源和平台(例如工作流管理系统)可以在语义级别上互操作。为了实现语义互操作性,本工作介绍了两种本体,它们提供了模拟工作流中出现的实体及其之间的关系的正式规范:开发软件本体VISO来表示软件包及其功能,以及OSMO本体,用于表示软件包。在MODA的基础上引入了仿真,建模和优化,MODA是先前开发的用于材料建模工作流的半直观图形符号。作为概念的证明,使用OSMO来描述TaLPas工作流管理系统的用例,
更新日期:2019-12-19
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