Semantic interoperability and characterization of data provenance in computational molecular engineering
This work addresses the challenge of integrating disparate simulation tools and data in molecular engineering, though it is incremental as it builds on existing notations like MODA.
The paper tackles the problem of semantic interoperability in computational molecular engineering by introducing two ontologies, VISO and OSMO, to standardize metadata for simulation workflows, enabling diverse data sources and platforms to interoperate effectively, as demonstrated in a proof-of-concept with the TaLPas workflow management system.
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.