Data Mining Used to Create New Materials

Roland Piquepaille writes "MIT researchers have successfully integrated data mining tools and modern methods of quantum mechanics. They've designed software which can help predict the crystal structures of materials. To simplify, they say they've used methods used by online sales sites to suggest books to customers. And it seems to work: they claim they can determine in days the properties of atomic structures that might have taken months before. Read more for additional references and pictures."

Comments

About damn time-A Joyous noise.

[Anonymous Coward]

"its about time someone did something worthwhile with datamining ... i'm so sick of everything datamining is used for being big brother/1984 related."

That's just because the cynic grabs all the attention. Datamining has been used for years, by the fortune 500, and you don't hear much about that.

MIT sued by Amazon for patent infringement!

[140Mandak262Jamuna]

Considering how broadly software patents are worded now a days, I would not be surprised if MIT gets sued by Amazon for patent infringement.

Poster sued by common sense for ignorance.

[Anonymous Coward]

Oh J.S. Christ. For a forum of geeks you all know diddly squat about law. A software patent isn't the same as a business patent. Second you can't patent math.

"Using a technique called data mining, the MIT team preloaded the entire body of historical knowledge of crystal structures into a computer algorithm, or program, which they had designed to make correlations among the data based on the underlying rules of physics.

Harnessing this knowledge, the program then delivers a list of possible crystal structures for any mixture of elements whose structure is unknown. The team can then run that list of possibilities through a second algorithm that uses quantum mechanics to calculate precisely which structure is the most stable energetically -- a standard technique in the computer modeling of materials. "

Aha !

[Anonymous Coward]

Transparent aluminum anyone ?

Principles of the universe

[suv4x4]

There are two surprisingly simple and "dumb" principles that exist in our world.

The first is called evolution (random mutation, breeding of the fittest) the result of which is basically everything around us, and it has resurfaced in computer programming as genetic programming, which essentially uses random processes and selection to create new inventions, mechanisms and even intelligent virtual creatures.

The second I'll call "intelligent observation". It's basically how animals and people learn everything they know, by observing and applying "what seems to make sense" in other areas of our lives, even without understanding the underlying mechanisms (and how we discovered fire, or tools by observing similar nature mechanisms/animals). This has resurfaced in computer programming as data mining.

Data mining and genetic programming: these two beat any patent, any existing algorithm, because they are not crippled by our limited brain capacity to understand the world around us. Expect a lot more of both in computer science and our lives in the following years.

Re:Principles of the universe

[greg_barton]

Following years? How about now?

http://www.genetic-programming.com/humancompetitiv e.html

http://www.human-competitive.org/

(2006 results aren't posted yet...)

I was at the GECCO06 conference (Genetic and Evolutionary Computation COnference) when the Human Competitive awards were handed out. The first place winner went to a guy whu evolved an oscillator that used HALF as many capacitors and resistors than the industry standard one. The second place winner evolved input parameters to Schrodinger's equations that enabled him to model a certain chemical reaction 10 and in some cases 1000 times faster than the earlier best result in the literature. And the rest of the entries were fascinating as well.

http://www.genetic-programming.org/hc2006/entrants _table.html

The 1st and 2nd place entries were #5 and #6 respectively.

Re:Principles of the universe

[GeffDE]

Your view on genetic algorithms is just plain wrong.

One of the reasons that "Intelligent Design" is so palatable to so many people is that nature and life are so damn complex. There is a textbook called Molecular Biology of the Cell; this book's aim is to precisely define the chemical pathways and biological structures that constitute a living cell, and it is roughly 2000 pages long. It is still outrageously incomplete. This massive tome is looking at something that is so incredibly minute that you are formed by trillions of them. It takes a 2000 page book to incompletely describe the simplest part of you. What is mind-boggling to many people (and simply awe-inspiring to the rest) is that such a simple rule as "survival of the fittest/random mutation" could create so complex a system. The fact is, such complexity is inherent in the system, and that complexity arises out of simplicity. A great tutorial on that is Cellular Automata.

Now, you do bring up an interesting point about the positive feedback loop that our brains have created with technology. But if you extend your scenario to a few years after "The Almighty CAD Program" is designed, you may indeed reach that technological singularity, where a machine can design another machine inside a CAD program, and, a few years later, might be able to either make that machine with the automated robots already used for assembly, or even emulate it with its own hardware. Now you have reached the point where "genetic algorithms" are doing exactly what you have claimed they cannot. Genetic algorithms only tackle problems in a simple problem state because they have not been allowed to evolve enough. Bacteria are much simpler than humans, and they also first came around billions of years ago. After nature had time to evolve from the bacteria, it got more and more complex. So too will genetic algorithms.

Sounds like AI

[RalphTheWonderLlama]

This sounds a bit like Computer Learning/ AI to me. Give it a zillion past cases to learn from and then let it predict the next one. I did some things along those lines in my AI class for machine problems (perceptron comes to mind), though not nearly as complicated. That was a fun CS class.

Lame name.

[Inoshiro]

"The second I'll call "intelligent observation"."

You know, most people would call it statistics (in this example, using a mathematical model to predict results), or the scientific method (in general, observing repeatable events).

Re:Lame name.

[haluness]

Very true - data mining is the new buzzword. The techniques used in data mining are prettyold and standard. Thats not to say that theres no research - theres a ton of stuff that can be done especially when handling large datasets. But fundamentally, it's well known statistical modeling - just rephrased for the 'Age of Marketing' :)

Re:Lame name.

[shadowbearer]

  So wouldn't patents on methods in data mining be the same thing as patenting mathematical methods, specifically stastistical methods?

  (It's an honest question)

SB

I, for one

[eclectro]

I welcome our cyrstalline entity overlords. Oh, wait, they were killed off in season five.

I'm not sure it's that advanced

[Colin Smith]

I mean, regression to match candidates against an existing body of data, we have dating web sites which do that these days. Nice way of quickly sorting the candidates but Nature material?

Like Amazon? Really? Cool!

[Gary W. Longsine]

People who liked room temperature superconductors also liked:

• transparent aluminum [Add to Cart]
• broad spectrum LEDs [Add to Cart]
• efficient peltier effect alloys [Add to Cart]
• 3D holographic memory array crystals [Add to Cart]

NOW How Much Would You Pay? (TM)

Use it for watching your representatives

[Colin Smith]

e.g.
http://www.publicwhip.org.uk/

Re:Zonk gets kickbacks from Roland

[KDR_11k]

Wait, I thought that used to be Hemos?

And it's a sad thought that Zonk has really been around for years now...

Quantum Modeling isn't new...

[purduephotog]

... I worked on it when I was employed by Eastman Kodak back in 2000. We had/have any number of sophisticated ways of modeling parameters based upon previous research- but it wasn't called data mining.

One of the companies that has supplied hardware (or is known in the industry to do so) is PQS- http://www.pqs-chem.com/. They 'sell' hardware and software, but their software is pretty darn slick for setting up large jobs.

Since I did mostly dye research, I'm supposing the big difference is these are more interested in metalic properties than what we were- light, colour, mp, etc- all things that might be useful for film or OLEDs.

But still, if it's getting positive press, maybe it's time to put it back on the resume...

Re:About damn time

[Kohath]

Yeah. Datamining killed my whole family and gave my dog the runs.

It's the most destructive thing since the PATRIOT ACT, which wiped out most of the population of the Pacific Northwest and caused the birds in my area to sing an octave higher.

Modern generalized thinking

[w33t]

Reading about how a program can find something that a human could not, or would not, brings to mind a notion I had the other day.

I am learning Java (and OO programming best practices in general), and am pretty heavily into it at this point. I was tooling along, writing some code to test some aspects of the language when I suddenly realized that much of what I was typing I was kind of unaware of.

When I had first begun studying in earnest a few months ago I remember how closely I paid attention to the smallest syntactical details. But now that much of this has become wrote I found myself automatically just cruising through - not really conceptualizing what I was doing. But it was still working.

I went back into my little code and delved into a deeper reading of what I had written. It was all correct according to theory - and I could recall all the little subtleties of how Java's VM was interpreting this and that - but while I was writing it I was giving no thought to it. It just happened; it just came out of me.

Now, hearing about these programs that can mine data and find things that human eyes would miss - and relatedly hearing about machines that can invent - I wonder if one day invention, discovery and the like will all be wrote.

I wonder if, like my mindless coding moment, things will just happen - research will just occur - without really a second thought of the "low-level" processes that currently are held so dear.

It's interesting. It might be akin to mathematics in some ways - wherein you can generalize a large body of calculation and come to a conclusion without actually outputting the raw numerical form.

It is an approximation, yes. But with some work the approximation can be decomposed into elementary school level math expressions - if you really want to go through all that work.

But why decompose it, it works fine generalized (much better for humans in fact).

It's interesting to me - this modern high-level generalization.

Re:Modern generalized thinking

[Xiroth]

Programming is like writing in any language. Once you're sufficiently familiar with it, you don't need to think of which word to use and where to put the punctuation - you just know what you're trying to express and take the most natural path through the language to express it. The human brain is designed to work with language, and while programming is not the most natural type for it, we can use much of the wiring used for human language in coding.

Others are doing it too

[rxmd]

This approach has been popular for quite some time now. For example, there is a research group at CAESAR in Bonn, Germany, called Combinatorial Material Science that has been doing something similar for the last five years or so in the field of material science, especially regarding thin films.

Data Mining Used to Cure AIDS and Cancer!

[Anonymous Coward]

... not.

But I did work on a project that applied data mining techniques to drug screening problems. Specifically, we used kernels on molecule data in a support vector machine to predict the outcome of AIDS and cancer screening data. It worked moderately well. (AUC of up to .94)

So: Surprise, surprise, data mining is used for all kinds of things! Drug screening, materials engineering, process control, analyzing NMR spectra, ... it's not just marketing! Basically, every application that produces a lot of data will eventually have data mining people flock to it, trying to data mine the heck out of it.

Regards, Sebastian

Re:How useful is this?

[DerangedAlchemist]

No chemist will ever trust a computer result without doing the full lab work. This can still be incredibly useful.

Consider if each thorough test takes 6 months for 3000-4000 possibilities. If the computer can tell you the 5-10 compounds that are likely to work, in a few years you can have a product (or a PhD). Otherwise you were looking at nearly a thousand years before finding something.

Re:if they are using Amazon's data mining...

[exp(pi*sqrt(163))]

You're telling me. One time I accidentally clicked on something like this and my recommendations were skewed for months afterwards.

Re:About damn time

[Kohath]

Uhm, how could it cause the birds to singe an octave higher?

Helium.

Spoken by someone...

[patio11]

... who has never actually used genetic programming. Genetic programming doesn't create new inventions -- it typically tweaks parameters in an existing invention so that the output of the invention approaches a goal. For example, you could use it dynamically weigh, say, SpamAssassin test scores. It doesn't just magically evolve new tests, and it certainly doesn't evolve a regular-expression based server side spam filter, it just tweaks the efficiency of one which already exists. Even for artifically restricted problem domains, such as CoreWars or similar combative programming environments, the successful A-life programs generally revolve around optimizing a strategy and a base implementation which a human came up with. Call it "intelligent design", because thats what it is :)

They also most certainly do not beat all existing algorithms. In some problem domains they work very well. In others (hmm, lets see: sort, calendar applications, Internet telephony, uncountably many fields of human endeavor) they're wholly 100% inapplicable.

Re:It already exists. Bring $15/sq. in.

[istartedi]

While it's a cool material, it's not "transparent aluminum". It's a compound with two other elements. Calling this transparent aluminum is like calling quartz transparent silicon. Many elements with opaque crystal structures form compounds that have transparent crystal structures. A true transparent aluminum would be like carbon, which can be opaque (graphite) or transparent (diamond) depending on the arrangement of atoms, with no other elements involved. Until someone finds a way to arrange aluminum at the molecular level so that it's transparent, there can be no real claim that this little bit of Star Trek has become real. It may not even be possible, or if it is possible the resulting structure might not have such desireable properties as the fictional panels, or the real compound you mentioned.