Opportunities with the UW Materials Informatics Skunkworks

Information about who we are, what we do, how to work with us, how to join us

Dane MorganUniversity of Wisconsin, Madison

Department of Materials Science and Engineeringddmorgan@wisc.edu

W: 608-265-5879C: 608-234-2906

November 18, 2015 1

What is Materials Informatics?

Materials informatics is a field of study that applies the tools and principles of information extraction from data (informatics) to materials science and engineering to better understand the use, selection, development, and discovery of materials.

– Mining for materials information in large data sets– Applying new information technologies to enable

new materials science

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Materials Informatics is Not New!

Mendeleev 1871

Ashby map3

Turning Point for Materials Informatics

Data availabilityData Production Informatics Tools

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The Undergraduate “Materials Informatics Skunkworks”

We are establishing ~10-20 undergraduates working together to provide materials informatics research for companies• Help researchers in academia and industry develop and utilize

this new field• Provide training in rapidly growing field of informatics to

undergraduates to enhance employment opportunities and key workforce development

• Be supported financially/academically through credits, internships, senior design/capstone projects, funded projects from industry

• Be supported intellectually through group culture of teamwork and knowledge continuity (more senior train more junior members) with limited faculty involvement for advanced issues

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Focus Area: Machine Learning for Knowledge Discovery in Large Data Sets

Use machine learning techniques to • Organize your data by putting all relevant, cleaned

input and output into one place• Understand your data by finding the most

important factors controlling output values• Expand your data by interpolating and

extrapolating• Optimize your data by finding correlations between

input and output data to optimize desired output

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Example

• Organize: Build a database of all the relevant factors (impurity concentrations, processing conditions, testing conditions, …) and output performance.

• Understand: Which impurities matter most. Size of impurity effects vs. other contributions.

• Expand: Interpolate/extrapolate to other impurity concentrations to assess performance under conditions we have not yet explored.

• Optimize: Determine impurity concentrations that lead to optimal performance.

I know impurities impact my device lifetime, so …

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Example: Predicting Impurity Diffusion in FCC Alloys

• 15 FCC hosts x 100 impurities = 1500 systems, ~15m core-hours (~$500k to produce, ~2 years).

• We have computed values for ~10%

• How can we quickly (and cheaply) get to ~100% coverage?

UNPUBLISHED DATA – CONFIDENTIAL – DO NOT DISSEMINATE

Materials Informatics Approach – Regression and Prediction

• Assume Activation energy = F(elemental properties)• Elemental properties = melting temperature, bulk modulus,

electronegativity, …• F is determined using a one of many possible methods: linear

regression, neural network, decision tree, kernel ridge regression, …

• Fit F with calculated data, test it with cross-validation, then predict new data.

Train F(properties)

Y. Zeng and K. Bai, Journal of Alloys and Compounds 624, p. 201-209 (2015).9

Model Predictive Ability

• Leave one out cross validation

• Predictive RMS = 0.24 eV – predicts diffusion of new impurity within ~10x at 1000K

• Time to predict new system < 1s!

UNPUBLISHED DATA – CONFIDENTIAL – DO NOT DISSEMINATE10

Who Did the Work?Undergraduate Informatics Team!

Benjamin Anderson

Liam Witteman

Team guru and postdoc

Henry Wu

Aren Lorenson

Haotian Wu

Zachary Jensen

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For Researchers Interested in Working with the Materials Informatics

Skunkworks

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What the Informatics Skunkworks Might Provide You

WORKFORCEA team of talented students who are ready to work quickly with

your company to get the most out of your data

DATA ANALYTICSTechnical skills to help you organize, understand and expand data

sets and utilize data to optimize materials development

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What You Might Provide the Informatics Skunkworks

FINANCIAL/COURSE CREDIT SUPPORTInternships, Co-ops, Senior design/Capstone projects, Research

projects, Research funding or course credits

SHARED DATAData sets of materials related performance and property data that are large (> ~50), can be shared (ideally published), and are worth

mining

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For Students Interested in Joining the Materials Informatics Skunkworks

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Joining the Materials Informatics Skunkworks

Who is welcome?• Anyone – we focus on undergraduates but graduate students and postdocs are

welcome. We are centered at UW Madison but would love to branch out to other schools.

• Prerequisites – an excitement about the topic and a willingness to work hard on it. No informatics skilled needed. We strongly encourage those interested in at least a year, ideally longer, commitments. But we also encourage those interested in doing shorter term class and capstone projects.

What would I do?• We work with you to define a data set and problem and get you the necessary

tools to do the work.• You apply informatics tools to materials problems, learn from and train other

students, help organize events, and join in the fun.

How do I join?• Send an email to Dane Morgan at ddmorgan@wisc.edu and we can discuss how

to get you involved.

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Why Join Materials Informatics Skunkworks?• Have fun doing creative, new, and impactful science!• Learn about materials informatics, one of the hottest new areas in materials

science.• Learn computer science methods from informatics, machine learning, data

mining, knowledge discovery, etc. that are changing our world, from diagnosing cancer to self-driving cars.

• Learn critical skills in teamwork and initiative by independently driving your own work as part of larger team projects.

• Learn modern programming and IT tools, including python coding, GitHub and team code development, teamwork with Slack, Matlab, Excel, etc.

• Generate impactful publishable undergraduate research that is critical to support applications for jobs and graduate school.

• Accomplish more than you can working alone by joining a team whose DNA is sharing and teamwork for the benefit of everyone involved.

• Strengthen your resume by working with an established team that is part of a world-class research group and will soon have published scientific papers, a strong online, and wide notoriety.

• Engage your personal creativity – materials informatics is a transformative new field and you can help work with us to define it.

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Thank You for Your Attention

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