Molecular and Materials Basic Ontology: development and first steps

TL;DR

This paper introduces MAMBO, an ontology for molecular materials aimed at organizing knowledge and integrating data to facilitate computational and experimental research in advanced materials, especially at the nanoscale.

Contribution

The paper presents the initial implementation of MAMBO, a modular ontology designed to extend and unify concepts in molecular materials research for data integration and material design.

Findings

MAMBO enables systematic data integration across material domains.

It supports data-driven design of novel materials.

The ontology is modular for easy extension.

Abstract

Advanced materials and their applications have become a key field of research, and it looks like this trend is not going to change soon. For that reason, the need for systematic and efficient methods for organizing knowledge in the field and conduct computational or experimental investigations is stronger than ever. In this work, we present a basic implementation of MAMBO - an ontology for molecular materials and their applications in real-life scenarios. The development of MAMBO has been guided by the needs of the research community involved in the development of novel materials with functional properties, with particular attention to the nanoscale. MAMBO aims at extending the current work in the field, while retaining a modular nature in order to allow straightforward extension of concepts and relations to neighboring domains. Our work is expected to enable the systematic integration of computational and experimental data in specific domains of interest (nanomaterials, molecular materials, organic an polymeric materials, supramolecular and bio-organic systems, etc.). Moreover, MAMBO is developed with a strong focus on the applications of data-driven frameworks for the design of novel materials with tailored characteristics.