Material Genome Initiative: Material Science Ontology

1. Material Genome Initiative: Material Science Ontology Purusharth Prakash, Anupam Joshi, Tim Finin, Don Engel IAB Meeting Research Report CHMPR IAB 2012

2. Material Genome Initiative (MGI) • New materials critical to advancements in numerous disciplines e.g. healthcare, security, energy • MGI focus on accelerating the discovery and development of new materials and alloys. • First goal to reduce development time by 50% • This project part of the initiative CHMPR IAB 2012

3. New Material Design • Current development cycles can take 10-20 years to develop and deploy a new material • Requires accurate and reliable data. Each lab manually curates datasets. • Crucial for researchers to have the largest possible dataset CHMPR IAB 2012

4. Motivation • Datasets can be annotated and unified in a generic way using Ontologies • Common vocabularies will make future data more accessible • Wiki based community and interface to make information more accessible and easy to update CHMPR IAB 2012

5. CALPHAD Method • CALculation of PHaseDiagrams • Semi-empirical method for the calculation of phase equilibria and thermochemical properties in multi-component systems • Method has been extended to describe other phase-based properties • Diffusion • Molar volume • Essential tool for Int. Computational Materials Engineering (ICME) CHMPR IAB 2012

6. Objectives • Design a material science ontology • Deploy semantic wiki based interface • Perform consistency check on datasets • Automate data annotation and integration • Process linked scientific data • Evaluate data using requirement rules (CALPHAD) • SPARQL queries CHMPR IAB 2012

7. Existing Science and Engineering Ontologies and Vocabularies • CheBI • NASA SWEET • Systems Biology Ontology • MathML • MatML • ThermoML CHMPR IAB 2012

8. Limitations of Current Ontologies • Lack of well-designed fundamental ontologies for scientific data • Existing ontologies are large and domain specific • Difficult to separate from domain specific components CHMPR IAB 2012

9. Ontology Design Steps • Create a generic top-level ontology • Widely applicable across material science data • Identify core relationships and hierarchy in scientific data • Create Specific ontology for CALPHAD design • e.g., Ability to represent the phase diagram data of multi-component systems • Reuse existing vocabularies CHMPR IAB 2012

10. Current Top-level Ontology

11. Substance Ontology

12. Modeling of concepts • Identify fundamental relationships and concepts in scientific data • Property subclasses • Intrinsic material properties e.g. Atomic Number • Macroscopic thermodynamic state e.g. Phase • Critical to scalability and modularization of the ontology CHMPR IAB 2012

13. Material Structure Ontology

14. Current Status • Completed • Core ontology to describe material properties • Ongoing work • Identifying material science use cases • Developing the measurement and units component of the ontology • Transform data sets and create triple store • Deploy the semantic wiki web interface CHMPR IAB 2012

15. Questions? CHMPR IAB 2012