Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Rapid procedure for the exploration of molecules

13.02.2012
Rapid procedure for the exploration of chemical compound space unites quantum chemistry with artificial intelligence

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.

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.

Originally published in:
Matthias Rupp, Alexandre Tkatschenko, Klaus-Robert Müller, and O. Anatole von Lilienfeld
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Physical Review Letters 108, 058301 (2012) | doi:10.1103/PhysRevLett.108.058301

For further information please contact: Prof. Dr. Klaus-Robert Müller, TU Berlin, Machine Learning Group, Tel.: 030/314-78620, E-Mail: klaus-robert.mueller@tu-berlin.de and Dr. Alexandre Tkatchenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Tel.: 030/8413-5737, E-Mail: tkatchen@fhi-berlin.mpg.de

Stefanie Terp | idw
Further information:
http://www.tu-berlin.de/

More articles from Life Sciences:

nachricht Single-stranded DNA and RNA origami go live
15.12.2017 | Wyss Institute for Biologically Inspired Engineering at Harvard

nachricht New antbird species discovered in Peru by LSU ornithologists
15.12.2017 | Louisiana State University

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: First-of-its-kind chemical oscillator offers new level of molecular control

DNA molecules that follow specific instructions could offer more precise molecular control of synthetic chemical systems, a discovery that opens the door for engineers to create molecular machines with new and complex behaviors.

Researchers have created chemical amplifiers and a chemical oscillator using a systematic method that has the potential to embed sophisticated circuit...

Im Focus: Long-lived storage of a photonic qubit for worldwide teleportation

MPQ scientists achieve long storage times for photonic quantum bits which break the lower bound for direct teleportation in a global quantum network.

Concerning the development of quantum memories for the realization of global quantum networks, scientists of the Quantum Dynamics Division led by Professor...

Im Focus: Electromagnetic water cloak eliminates drag and wake

Detailed calculations show water cloaks are feasible with today's technology

Researchers have developed a water cloaking concept based on electromagnetic forces that could eliminate an object's wake, greatly reducing its drag while...

Im Focus: Scientists channel graphene to understand filtration and ion transport into cells

Tiny pores at a cell's entryway act as miniature bouncers, letting in some electrically charged atoms--ions--but blocking others. Operating as exquisitely sensitive filters, these "ion channels" play a critical role in biological functions such as muscle contraction and the firing of brain cells.

To rapidly transport the right ions through the cell membrane, the tiny channels rely on a complex interplay between the ions and surrounding molecules,...

Im Focus: Towards data storage at the single molecule level

The miniaturization of the current technology of storage media is hindered by fundamental limits of quantum mechanics. A new approach consists in using so-called spin-crossover molecules as the smallest possible storage unit. Similar to normal hard drives, these special molecules can save information via their magnetic state. A research team from Kiel University has now managed to successfully place a new class of spin-crossover molecules onto a surface and to improve the molecule’s storage capacity. The storage density of conventional hard drives could therefore theoretically be increased by more than one hundred fold. The study has been published in the scientific journal Nano Letters.

Over the past few years, the building blocks of storage media have gotten ever smaller. But further miniaturization of the current technology is hindered by...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

See, understand and experience the work of the future

11.12.2017 | Event News

Innovative strategies to tackle parasitic worms

08.12.2017 | Event News

AKL’18: The opportunities and challenges of digitalization in the laser industry

07.12.2017 | Event News

 
Latest News

Engineers program tiny robots to move, think like insects

15.12.2017 | Power and Electrical Engineering

One in 5 materials chemistry papers may be wrong, study suggests

15.12.2017 | Materials Sciences

New antbird species discovered in Peru by LSU ornithologists

15.12.2017 | Life Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>