| Title: | Semantic interoperability and characterization of data provenance in computational molecular engineering | Authors: | Horsch, M. T. Niethammer, C. Boccardo, G. Carbone, P. Chiacchiera, S. Chiricotto, M. Elliott, J. D. Lobaskin, V. Neumann, Philipp Schiffels, P. Seaton, M. A. Todorov, I. T. Vrabec, J. Cavalcanti, W. L. |
Language: | eng | Issue Date: | 29-Jul-2019 | Document Type: | Article | Project: | Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation | Journal / Series / Working Paper (HSU): | Journal of chemical & engineering data | Volume: | 65 | Issue: | 3 | Page Start: | 1313 | Page End: | 1329 | Abstract: | 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, modelling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modelling. 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. |
Description: | European Union’s Horizon 2020 research and innovation programme Virtual Materials Marketplace (VIMMP) |
Organization Units (connected with the publication): | High Performance Computing | URL: | http://arxiv.org/abs/1908.02335v2 | ISSN: | 0021-9568 1520-5134 |
Publisher DOI: | 10.1021/acs.jced.9b00739 |
| Appears in Collections: | 3 - Publication references (without fulltext) |
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