Data Mining Used to Create New Materials 106
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."
Excellent (Score:1, Offtopic)
Re: (Score:2)
MIT sued by Amazon for patent infringement! (Score:5, Funny)
Poster sued by common sense for ignorance. (Score:2, Insightful)
"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
Re: (Score:2)
I say that every day.
Slashdot is the Fox News of patents.
Re: (Score:1, Informative)
What IS patentable in the U.S. are *applications* of algorithms for specific purposes -- such as in manufacturing, robotics, etc.
Somebody really needs to mod the the parent and the GP down -- it's a disservice to the
Re: (Score:1)
Re: (Score:1)
Aha ! (Score:3, Funny)
Re: (Score:1)
It already exists. Bring $15/sq. in. (Score:2)
Re: (Score:3, Informative)
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 a
Re: (Score:2)
Principles of the universe (Score:5, Interesting)
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.
Lame name. (Score:5, Insightful)
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. (Score:4, Insightful)
Re:Lame name. (Score:4, Interesting)
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
Re: (Score:2)
You know, most people would call it statistics
I can just imagine life with statistics a million years ago:
"Gee, did you notice how most animals have claws they use in their attacks? According to statistics, we can make some of our own with wood..."
Statistics and data mining are both as you call it "buzz words". Let's not spin the discussion into an argument about terms though, right...
Re: (Score:1)
Re: (Score:2)
I disagree, I find genetic algorithms to be very limited. Data mining makes sense - we can see an animal learning something over its lifetime, study how it does so, and emulate it. This, I think, is the future of AI and anything that will follow AI.
Genetic Algorithms, on the other hand, is trying to to emulate a process that took billions of years over countless concurrent processes in a few days. I know genetic algorithms tackle problems in a much simpler problem state space that evoluti
Re:Principles of the universe (Score:4, Interesting)
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 [wikipedia.org].
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.
Re: (Score:2)
And my technological singularity thing has nothing to do with gentic algorithms. I do not think an intelligent m
Re: (Score:1)
Re: (Score:2)
Yeah, but those "births" aren't in a very complex problem space. In real evolution, each of those births will take a lifetime to be judged in the world to determine if it will procreate. One of those births you speak of will take up maybe a few hundred clocks on a cpu. Truly complex problems will take up too much computer time.
I think we are arguing apples and oranges. You are talking about basic genetic algorithms tha
Re: (Score:2)
I imagine that directed evolution starting from the same begining point would be orders of magnitude faster.
Re: (Score:2)
You know I could never figure out why you said my view is "plain wrong", and then went on talking about something that has nothing to do with what I said, or my view on genetic algorithms anyway.
Also genetic algorithms and genetic programming are two different techniques and not the same thing.
Re: (Score:2)
Re: (Score:2)
Re: (Score:2)
However I'd agree if your point is that GA's aren't the holy grail of AI. I don't think there is ONE (emphasis on 1!).
GA's are just a piece ofthe puzzle imho, as are expert systems, neural nets, fuzzy lo
Re: (Score:2)
Second, I'd like to point out that there are certain processes alrady in exisitence (especially TRIZ and ARIZ) that are predecessors to this type of approach. In one of his earlier books, Altshuler (inventor of TRIZ) proposed that once we were able to catalog the tertiary combinations of chemical reactions, invention and innovation would blossom explosively. It looks like this is where it's happening.
Data mining
Re: (Score:3, Interesting)
http://www.genetic-programming.com/humancompetitiv e.html [genetic-programming.com]
http://www.human-competitive.org/ [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 t
Spoken by someone... (Score:3, Insightful)
Re: (Score:2)
Re: (Score:1)
Re: (Score:1)
Sounds like AI (Score:2, Interesting)
Transparency? (Score:1)
Another reason to read Digg! (Score:2, Insightful)
Re:Another reason to re...move RP (Score:1, Funny)
I, for one (Score:5, Funny)
Interesting coincidence... (Score:1)
Re: (Score:1)
Mad cow (Score:1)
I'm not sure it's that advanced (Score:3, Interesting)
Like Amazon? Really? Cool! (Score:5, Funny)
Leave it to MIT grads to complicate a problem (Score:1, Offtopic)
Last time I checked, Engineers look for the easiest reliable method for finding a solution. Why are the MIT folks complicating this?
;)
I have them beat. I can find the properties of atomic structures, that took months to solve before, in seconds.
How?
Google. Why reinvent the wheel when the work has already been done?
(I know, I know, that's not what they meant, but the submitter
if they are using Amazon's data mining... (Score:1)
No Amazon, I'm not interested in season 6 of DS9... nor season 2... nor season 5... nor season 3... nor the entire series! And don't you dare think about suggesting Desperate Housewives to me again!
Re:if they are using Amazon's data mining... (Score:4, Funny)
Re: (Score:1)
Re: (Score:2, Insightful)
And it's a sad thought that Zonk has really been around for years now...
Quantum Modeling isn't new... (Score:3, Interesting)
One of the companies that has supplied hardware (or is known in the industry to do so) is PQS- http://www.pqs-chem.com/ [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: (Score:2)
"the program then delivers a list of possible crystal structures for any mixture of elements whose structure is unknown. "
They *then* used quantum modeling software much like what you've described in order to test those structures:
"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
Re: (Score:2)
Time not spent in the lab? Priceless.
I'll be more precise in the future. But thanks for the attempt at a correction.
Obligatory (Score:2)
-face-centered cubic structure
-high melting point[CLICK HERE TO LEARN ABOUT SUPER SAVER SHIPPING ON LASERS!]
Modern generalized thinking (Score:4, Insightful)
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 [popsci.com] - 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: (Score:3, Insightful)
Re: (Score:1)
Re: (Score:2)
Data Mining for Politicians Electability (Score:2)
I just suspect we are not going like the megalomaniacal persons we will elect any better than the ones we have, but it will be interesting, because I can guarantee someone will or is doing it.
That's nothing. (Score:1)
Roland? (Score:2)
What IS the world coming to?
So can we make cryptonyte yet? (Score:1)
Others are doing it too (Score:3, Informative)
How useful is this? (Score:1)
If it's based on probability, and only gives the right answer 90 percent of the time (assuming that the more thorough stability analysis chooses the best of the five every time), how useful is this really?
Does determining the structure without any doubt still require the full time consuming lab analysis, or can you easily verify the cand
Re: (Score:3, Insightful)
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.
Data Mining Used to Cure AIDS and Cancer! (Score:2, Insightful)
... 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 d
short summary (Score:1)
The scientists have a database of known crystal structures (plus some unspecified physics). Step 1 is to use 'datamining' techniques to generate a shortlist of possible structures for a given composition based on the database. Step 2 they perform quantum mechanical calculations to decide the likely properties (eg band gap).
I assume as step 3 they then investigate in more detail any
Re: (Score:1)
Cherry Picking (Score:1)
Select theoretical material.
Determine subset of likely configurations.
Run simulator to determine physical properties of new material for each likely configuration.
Running this process against a large set of theoretical materials and saving those results into a database and allowing data mining on those results would allow materials scientists to perhaps cherry pick their next effort or research direction. Highest tens
About damn time-A Joyous noise. (Score:4, Insightful)
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.
Re: (Score:2)
Wait till we have dataminers trapped in a network collapse.
Rescuers will be trying to ssh tunnel in...
...ducks....
ENOUGH DISCUSSION ALREADY!! (Score:1, Funny)
Thanks,
Roland Picklepacker
Use it for watching your representatives (Score:3, Informative)
http://www.publicwhip.org.uk/ [publicwhip.org.uk]
Re: (Score:1)
=P
Re:About damn time (Score:5, Funny)
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.
Re: (Score:2)
Re: (Score:3, Funny)
Helium.
Neat things to come (Score:1)
I think this technology, and similar future software will be incredibly instrumental in building that futuristic world we like to depict in Sci-Fi shows; everything from doors that seal completely, to intelligent materials that can be reused or reconfigured over and over again for many purposes.
Maybe even materials that are more lossless when it comes to recycling...
Re: (Score:1)
It is no wonder we have groups working on datamining at the bioinformatics department at my university.