Developing new computing approach to materials science

Krishna Rajan of Iowa State University and the Ames Laboratory is developing statistical learning techniques to research and develop new materials. Credit: Photo by Bob Elbert/Iowa State University Krishna Rajan of Iowa State University and the Ames Laboratory thinks there’s…

Krishna Rajan of Iowa State University and the Ames Laboratory is developing statistical learning techniques to research and develop new materials. Credit: Photo by Bob Elbert/Iowa State University

Krishna Rajan of Iowa State University and the Ames Laboratory thinks there’s more to materials informatics than plotting a thick cloud of colorful data points. As he sees it, managing computing tools to discover new materials involves harnessing the key characteristics of data: volume, velocity, variety and veracity (the four V’s).

Lately, though, “the focus is only on volume,” said Rajan, Iowa State’s Wilkinson Professor of Interdisciplinary Engineering, director of the university’s Institute for Combinatorial Discovery and director of the international Combinatorial Sciences and Materials Informatics Collaboratory. Rajan is also an associate of the U.S. Department of Energy’s Ames Laboratory. “The focus is on more and more data. Data doesn’t make you smarter. What you want is knowledge.”
And so Rajan’s research team is developing statistical learning techniques to research and develop new materials. A 2011 paper published by the Proceedings of the Royal Society A: Mathematical, Physical & Engineering Sciences describes how the process helped researchers improve piezoelectrics, materials that generate electricity when they’re bent. (Rajan is lead author of the paper.) Another 2011 paper published by Nature described using the same tools to design vaccine-delivery materials that mimic pathogens and enhance the body’s immune response. (Balaji Narasimhan, associate dean for research at Iowa State’s College of Engineering and the Vlasta Klima Balloun Professor of Engineering, is lead author of the paper.)
A 2012 news story in Science by Robert F. Service also contrasts Rajan’s approach with studies that have computed the properties of tens of thousands of potential new battery materials.
“Our approach requires the need to carefully establish a dataset of descriptors on which we directly apply statistical learning tools,” says the Proceedings paper (co-authored by Prasanna Balachandran, an Iowa State post-doctoral research associate; and Scott Broderick, an Iowa State research assistant professor). “One of the arguments we are trying to put forward in this paper is that although the potential number of variables can in fact be large, data dimensionality reduction and information theoretic techniques can help reduce it to a manageable number.”
Rajan likens the process to cooking the perfect spaghetti sauce. Rather than starting with every ingredient in the grocery store, why not start with the most important ingredients? Maybe with the tomatoes and the salt?

“Then how much salt and how many tomatoes?” Rajan said. “Depending on how they’re combined, you get different results. That’s the logic of this.”
The way to start, Rajan said, is to develop some rules of thumb about the material you’re trying to build. Once the most important design rules are set, computing power can be used to search through libraries of compounds and identify promising solutions.
“It’s not that we need more data,” Rajan said. “We need the right data.”
Rajan calls his approach efficient, robust and effective. He says it’s all based on data mining, information theory and statistical learning concepts. He also says it can be readily applied to different problems in various disciplines.
Rajan has used his ideas to help Iowa State researchers advance their work in agronomy, biofuels, climate studies and genomics. His work has been supported by the National Science Foundation, the Department of Defense and Iowa State University.
Matt Liebman, Iowa State’s Henry A. Wallace Endowed Chair for Sustainable Agriculture and a professor of agronomy, has worked with Rajan to study how variables such as farming practices, soil type and climate affect the availability of nitrogen in crops such as corn. He said Rajan has been able to take large data sets, sort the useful information from the less relevant noise and identify influential variables and relationships.
“Given the complexity of the world of soils, plants and climate, that’s a nice skill set to have as we develop this effort,” Liebman said. “He has an approach that nobody in the field I normally work with has. This is a good example of cross-fertilization among disciplines.”
Rajan and other researchers will discuss their data-driven methods during the first International Conference and Summer School in Molecular and Materials Informatics next February in Melbourne, Australia. The conference is sponsored by the Commonwealth Scientific and Industrial Research Organisation (Australia’s national science agency) and Iowa State. Rajan is one of five members of the conference organizing committee.
The conference will cover methods for the rapid discovery of novel materials, data management, visualization of materials data and other topics in materials and computational sciences.
Rajan is patient and thoughtful when explaining his techniques. He said it’s all part of helping the materials science community understand his path toward materials informatics.
“Part of my job is building that community,” he said. “And the community is growing.”

Provided by

Iowa State University

view popular
send feedback to editors

5 /5 (3 votes)

1
2
3
4
5

Rank

1
2
3
4
5

5 /5 (3 votes)

more news

Related Stories

May 31, 2011
0
LinkedIn opens Asia headquarters in Singapore

Aug 21, 2009
0
Cystorm supercomputer unleashes 28.16 trillion calculations per second

Oct 20, 2011
0
Eyeing Asian market, LinkedIn launches in Japanese

Jul 19, 2006
0
Award presented to Iowa State scientists

Relevant PhysicsForums posts

Dirigible landing.
Oct 13, 2012
Hello everyone.

I know that modern day blimps use balloonets (Sorry if I misspelled that) to land by adding air to the main envelope, thus displacing lighter than air helium with air. And they can…

Making an electromagnet
Oct 13, 2012
Image: http://oi47.tinypic.com/1lm6a.jpg
I hear a setup like the one in the pic will drain the battery in minutes, and using an AC source will mean an oscillating field and heating. So what other…

Calculation of pressure
Oct 11, 2012
i am an intern in a company looking to find the solution to a problem.

I have an experimental setup with a 150cm3 can of chemical precursor with a evacuated pressure of 0.01 Torr
We are…

Data/Waveform comparison
Oct 11, 2012
I am a graduate Physical Therapy student trying to complete a group, final-year capstone project. I need some guidance with what I believe to be an engineering analysis issue with our collected data….

confusion with dB equation – 10 or 20?
Oct 07, 2012
how do you know when to use dB= 20log(ratio of input/output quantities) or dB=10log(ratio of output and inout). voltage seems to be 20, power seems to be 10… but how about when doing fourier…

most used mathematics for engineers?
Oct 07, 2012
I’m thinking of applying for a degree in engineering at university next year and was wondering, what is the most commonly used mathematics that you engineers everyday in your jobs?

More from Physics Forums – General Engineering

More news stories

New version of Flame virus uncovered: researchers

A new cyberespionage tool linked to the Flame virus has been infecting computers in Lebanon, Iran and elsewhere, security researchers said Monday.

Technology / Internet

28 minutes ago |
not rated yet |
0

Traditional courtyards: An example of eco-efficiency for architects

Researchers from the University of Seville (Spain) have used mathematical tools to assess what has been known for centuries: the temperature inside the typical Mediterranean courtyard is cooler than that …

Technology / Energy & Green Tech

29 minutes ago |
not rated yet |
0

More than three million Austrians tuned in live to Austrian space jumper

More than three million television and internet viewers in Austria tuned in live to watch Austrian Felix Baumgartner jump from the edge of space on Sunday and become the first man to break the sound barrier unaided by a …

Technology / Internet

12 minutes ago |
not rated yet |
0

Magic Finger device suggests new day for calling up content (w/ Video)

(Phys.org)—You can swipe and tap away for content on mobile device screens. What if you didn’t have to touch the screen? A group composed of researchers from the University of Alberta, Toronto, and Autodesk …

Technology / Hi Tech & Innovation

5 hours ago |
4 / 5 (4) |
3
|

Kindle customers may get credit via settlements (Update)

Amazon has alerted its Kindle customers in the U.S. that they are entitled to a credit on prior electronic book purchases as part of settlements between some major e-book publishers and the government.

Technology / Business

1 hour ago |
not rated yet |
0

Kids who sleep a bit longer behave better in school, study finds

(HealthDay)—When children can get just a little more sleep each night, their school behavior and alertness levels improve, new research suggests.

Medicine & Health / Pediatrics
1 hour ago |
not rated yet |
0
|

Cell growth protein Ras forms a ‘pair’ on the cell membrane

German biophysicists at Ruhr-Universitaet-Bochum in collaboration with the MPI Dortmund have for the first time measured the orientation of the Ras protein bound to the cell membrane.

Chemistry / Biochemistry
52 minutes ago |
not rated yet |
0

Of mice and men

The use of carefully chosen animal models often underlies crucial medical advances. A perfect example is provided by the recent demonstration that a known drug, imatinib, can be used to treat a rare but highly aggressive …

Medicine & Health / Cancer
50 minutes ago |
not rated yet |
0

Soccer scores a health hat trick for hypertensive men

Playing soccer (football) could be the best way for people with high blood pressure, known as hypertension, to improve their fitness, normalise their blood pressure and reduce their risk of stroke. Research from Universities …

Medicine & Health / Health
34 minutes ago |
not rated yet |
0

Replicating risk genes in bipolar disorder

One of the biggest challenges in psychiatric genetics has been to replicate findings across large studies.

Medicine & Health / Psychology & Psychiatry
33 minutes ago |
not rated yet |
0

Exposure to ‘Prestige’ fuel causes short-term damage to rat DNA

An experiment carried out on rodents exposed to fuel similar to that of the Prestige tanker oil spill – which took place nearly a decade ago – shows that inhalation of the fuel causes damage to genetic …

Medicine & Health / Health
31 minutes ago |
not rated yet |
0