# Semantic interoperability and characterization of data provenance in computational molecular engineering

arXiv: https://arxiv.org/abs/1908.02335 · HTML: https://mlsanity.com/paper/1908.02335/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 29 Jul 2019.

## Built on by (most cited first, 2 of 2)

- [El Agente: An Autonomous Agent for Quantum Chemistry](https://mlsanity.com/paper/2505.02484/) (2025)
- [Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data](https://mlsanity.com/paper/2604.06230/) (2026)

## Abstract (arXiv)

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.