Materials informatics skunkworks overview 2015-11-18 1.1
Transcript of Materials informatics skunkworks overview 2015-11-18 1.1
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 [email protected]
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 [email protected] 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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