Semantic interoperability and characterization of data provenance in computational molecular engineering
Authors:
- M. T. HorschMHM. T. Horsch
- C. NiethammerCNC. Niethammer
- G. BoccardoGBG. Boccardo
- P. CarbonePCP. Carbone
- S. ChiacchieraSCS. Chiacchiera
- M. ChiricottoMCM. Chiricotto
- J. D. ElliottJEJ. D. Elliott
- V. LobaskinVLV. Lobaskin
- P. NeumannPNP. Neumann
- M. A. SeatonMSM. A. Seaton
- I. T. TodorovITI. T. Todorov
Preprint
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.Keywords
All Related Versions
This publication has 57 references indexed in Scilit:
- Dark Data as the New Challenge for Big Data Science and the Introduction of the Scientific Data OfficerPhilosophy & Technology, 2019
- Ant-Colony Optimisation for Path Recommendation in Business Process ExecutionJournal on Data Semantics, 2018
- Process Modeling, Simulation and Optimization: From Single Solutions to a Multitude of Solutions to Support Decision MakingChemie Ingenieur Technik, 2018
- Reactive Distillation in a Dividing‐Wall Column: Model Development, Simulation, and Error AnalysisChemie Ingenieur Technik, 2017
- Multi‐criteria optimization for parameterization of SAFT‐type equations of state for waterAIChE Journal, 2017
- AiiDA: automated interactive infrastructure and database for computational scienceComputational Materials Science, 2016
- Microstructure Modeling in Integrated Computational Materials Engineering (ICME) Settings: Can HDF5 Provide the Basis for an Emerging Standard for Describing Microstructures?JOM, 2015
- INES – An Interface Between Experiments and Simulation to Support the Development of Robust Process DesignsChemie Ingenieur Technik, 2015
- Multi-objective optimization using reduced models in conceptual design of a fuel additive production processChemical Engineering Science, 2013
- Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulationAIChE Journal, 2011