Material Genome Initiative: Material Science Ontology Purusharth Prakash, Anupam Joshi, Tim Finin, Don Engel IAB Meeting Research Report 12/18/12CHMPR IAB 20121

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 12/18/12CHMPR IAB 20122

New Material Design Current development cycles can take 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 12/18/12CHMPR IAB 20123

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 12/18/12CHMPR IAB 20124

CALPHAD Method CALculation of PHase Diagrams 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) 05/31/13CHMPR IAB 20125

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 12/18/12CHMPR IAB 20126

Existing Science and Engineering Ontologies and Vocabularies CheBI NASA SWEET Systems Biology Ontology MathML MatML ThermoML 12/18/12CHMPR IAB 20127

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 12/18/12CHMPR IAB 20128

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 12/18/12CHMPR IAB 20129

Current Top-level Ontology

Substance Ontology

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 12/18/12CHMPR IAB

Material Structure Ontology

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 12/18/12CHMPR IAB

Questions? 12/18/12CHMPR IAB