Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations

Abstract

The escalating adoption of high-throughput methods in applied materials science dramatically increases the amount of generated data and allows for the deployment and use of sophisticated data-driven methods. To exploit the full potential of these accelerated approaches, the generated data need to be managed, preserved and shared. The heterogeneity of such data calls for highly flexible models to represent the data from fabrication workflows, measurements and simulations. We propose the use of a native graph database to store the data instead of relying on rigid relational data models. To develop a flexible and extendable data model, we create an ontology that serves as the blueprint of the data model. The Python framework Django is used to enable seamless integration into the virtual materials intelligence platform VIMI. The Django framework relies on the Object Graph Mapper neomodel to create a mapping between database classes and Python objects. The model can store the whole bandwidth of the data from fabrication to simulation data. Implementing the database into a platform will encourage researchers to share data while profiting from rich and highly curated data to accelerate their research.

Keywords

FAIR / energy materials / fabrication workflow optimization / ontologies / graph databases

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