CHMPR IAB 2012 1

Material Genome Initiative: Material Science OntologyPurusharth Prakash, Anupam Joshi, Tim Finin, Don Engel

IAB Meeting Research Report

12/18/12

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

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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

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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

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CHMPR IAB 2012 5

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)

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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

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Existing Science and Engineering Ontologies and Vocabularies

• CheBI• NASA SWEET• Systems Biology Ontology• MathML• MatML• ThermoML

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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

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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

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Current Top-level Ontology

Substance Ontology

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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

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Material Structure Ontology

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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

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Questions?

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