Rapid Procedure for the Exploration of Chemical Compound Space Unites Quantum Chemistry With Artificial Intelligence

on February 13, 2012 4:29 PM EST

Rapid procedure for the exploration of chemical compound space unites quantum chemistry with artificial intelligence
Prof. Dr. Klaus-Robert Müller, TU Berlin, Machine Learning Group, and Dr. Alexandre Tkatchenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft (Photo: FhG FIRST, UCLA)

By combining quantum chemistry with artificial intelligence (Machine Learning), researchers at the Institute for Pure and Applied Mathematics at the University of California, Los Angeles achieved a scientific breakthrough expected to aid in exploring chemical compound space, i.e. the virtual space populated by all possible chemical compounds.

The interdisciplinary team from the Technische Universität Berlin (Germany), the Fritz-Haber Institute of the Max-Planck Society (Germany), and the Argonne Leadership Computing Facility (United States) dramatically increased the speed of calculating energies of small molecules with quantum chemical accuracy. Quantum chemical methods permit scientists to calculate molecular properties on a computer from first principles (i.e. without having to conduct any experiments) - they are necessary for many chemical applications such as catalysis, or the discovery of novel materials. Previously, such calculations demanded intensive computational resources.

Like Us on Facebook

Machine Learning, on the other hand, generates predictive models based on examples. While common in daily life, such as in Google's internet search engines or Amazon's book suggestions, it is also used in scientific domains, such as genetic research or brain computer interfaces. When applied to quantum chemistry, thousands of quantum chemical reference energies have been calculated in order to "learn" a molecular model. The resulting Machine permits the prediction of molecular properties with comparable accuracy within milliseconds, instead of hours. Such speed-up paves the way for highly accurate calculations of unprecedentedly many molecules.

Provided by Technische Universität Berlin

© 2012 iScience Times All rights reserved. Do not reproduce without permission.

Join the Conversation

Sponsored From Around the Web

    ZergNet
Follow iScience Times
us on facebook RSS
 
us on google
 
Most Popular
INSIDE iScience Times
Do Dolphins Get High? BBC Cameras Catch Dolphins Chewing On Pufferfish Toxins
Do Dolphins Get High? BBC Cameras Catch Dolphins Chewing On Pufferfish Toxins
How Many Ways Can You Tie A Tie?
How Many Ways Can You Tie A Tie?
Ribbon Of Charged Particles At Solar System's Edge Acts Like A Wind Sock For Interstellar Magnetism
Ribbon Of Charged Particles At Solar System's Edge Acts Like A Wind Sock For Interstellar Magnetism
How to Turn Your Tap Water Faucet  Into a Coffee Spout [VIDEO]
How to Turn Your Tap Water Faucet Into a Coffee Spout [VIDEO]
Coolest Science Photos Of 2013: From Blobfish To Two-Headed Shark, Comet ISON To Mars Selfie
Coolest Science Photos Of 2013: From Blobfish To Two-Headed Shark, Comet ISON To Mars Selfie
This Is A Scientifically-Proven Rock-Paper-Scissors Winning Strategy (But If Your Opponent Uses It Too, It's A Draw)
This Is A Scientifically-Proven Rock-Paper-Scissors Winning Strategy (But If Your Opponent Uses It Too, It's A Draw)