Semantic interoperability and characterization of data provenance in computational molecular engineering
Publication date
2019-07-29
Document type
Research article
Author
Horsch, M. T.
Niethammer, C.
Boccardo, G.
Carbone, P.
Chiacchiera, S.
Chiricotto, M.
Elliott, J. D.
Lobaskin, V.
Schiffels, P.
Seaton, M. A.
Todorov, I. T.
Vrabec, J.
Cavalcanti, W. L.
Organisational unit
Scopus ID
arXiv ID
Series or journal
Journal of chemical & engineering data
Periodical volume
65
Periodical issue
3
First page
1313
Last page
1329
Peer-reviewed
✅
Part of the university bibliography
✅
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.
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)
Virtual Materials Marketplace (VIMMP)
Version
Not applicable (or unknown)
Access right on openHSU
Metadata only access