Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

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.