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: en
Subject (DDC): DDC::000 Informatik, Informationswissenschaft, allgemeine Werke
DDC::500 Naturwissenschaften und Mathematik
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
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.
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: 00219568
DOI: 10.1021/acs.jced.9b00739
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