Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Scientists use artificial neural networks to predict new stable materials

18.09.2018

Artificial neural networks--algorithms inspired by connections in the brain--have "learned" to perform a variety of tasks, from pedestrian detection in self-driving cars, to analyzing medical images, to translating languages. Now, researchers at the University of California San Diego are training artificial neural networks to predict new stable materials.

"Predicting the stability of materials is a central problem in materials science, physics and chemistry," said senior author Shyue Ping Ong, a nanoengineering professor at the UC San Diego Jacobs School of Engineering.


Schematic of an artificial neural network predicting a stable garnet crystal prototype.

Credit: Weike Ye

"On one hand, you have traditional chemical intuition such as Linus Pauling's five rules that describe stability for crystals in terms of the radii and packing of ions. On the other, you have expensive quantum mechanical computations to calculate the energy gained from forming a crystal that have to be done on supercomputers. What we have done is to use artificial neural networks to bridge these two worlds."

By training artificial neural networks to predict a crystal's formation energy using just two inputs--electronegativity and ionic radius of the constituent atoms--Ong and his team at the Materials Virtual Lab have developed models that can identify stable materials in two classes of crystals known as garnets and perovskites.

These models are up to 10 times more accurate than previous machine learning models and are fast enough to efficiently screen thousands of materials in a matter of hours on a laptop. The team details the work in a paper published Sept. 18 in Nature Communications.

"Garnets and perovskites are used in LED lights, rechargeable lithium-ion batteries, and solar cells. These neural networks have the potential to greatly accelerate the discovery of new materials for these and other important applications," noted first author Weike Ye, a chemistry Ph.D. student in Ong's Materials Virtual Lab.

The team has made their models publicly accessible via a web application at http://crystals.ai. This allows other people to use these neural networks to compute the formation energy of any garnet or perovskite composition on the fly.

The researchers are planning to extend the application of neural networks to other crystal prototypes as well as other material properties.

###

Paper title: "Deep Neural Networks for Accurate Predictions of Crystal Stability." Co-authors include Chi Chen, Zhenbin Wang and Iek-Heng Chu, UC San Diego.

This work is supported by the Samsung Advanced Institute of Technology's Global Research Outreach Program.

Media Contact

Liezel Labios
llabios@ucsd.edu
858-246-1124

 @UCSanDiego

http://www.ucsd.edu 

Liezel Labios | EurekAlert!
Further information:
http://dx.doi.org/10.1038/s41467-018-06322-x

More articles from Information Technology:

nachricht Scientists to give artificial intelligence human hearing
19.12.2018 | Peter the Great Saint-Petersburg Polytechnic University

nachricht German Research Foundation supports new theoretical physics project at Jacobs University Bremen
18.12.2018 | Jacobs University Bremen gGmbH

All articles from Information Technology >>>

The most recent press releases about innovation >>>

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

Im Focus: New megalibrary approach proves useful for the rapid discovery of new materials

Northwestern discovery tool is thousands of times faster than conventional screening methods

Different eras of civilization are defined by the discovery of new materials, as new materials drive new capabilities. And yet, identifying the best material...

Im Focus: Data storage using individual molecules

Researchers from the University of Basel have reported a new method that allows the physical state of just a few atoms or molecules within a network to be controlled. It is based on the spontaneous self-organization of molecules into extensive networks with pores about one nanometer in size. In the journal ‘small’, the physicists reported on their investigations, which could be of particular importance for the development of new storage devices.

Around the world, researchers are attempting to shrink data storage devices to achieve as large a storage capacity in as small a space as possible. In almost...

Im Focus: Data use draining your battery? Tiny device to speed up memory while also saving power

The more objects we make "smart," from watches to entire buildings, the greater the need for these devices to store and retrieve massive amounts of data quickly without consuming too much power.

Millions of new memory cells could be part of a computer chip and provide that speed and energy savings, thanks to the discovery of a previously unobserved...

Im Focus: An energy-efficient way to stay warm: Sew high-tech heating patches to your clothes

Personal patches could reduce energy waste in buildings, Rutgers-led study says

What if, instead of turning up the thermostat, you could warm up with high-tech, flexible patches sewn into your clothes - while significantly reducing your...

Im Focus: Lethal combination: Drug cocktail turns off the juice to cancer cells

A widely used diabetes medication combined with an antihypertensive drug specifically inhibits tumor growth – this was discovered by researchers from the University of Basel’s Biozentrum two years ago. In a follow-up study, recently published in “Cell Reports”, the scientists report that this drug cocktail induces cancer cell death by switching off their energy supply.

The widely used anti-diabetes drug metformin not only reduces blood sugar but also has an anti-cancer effect. However, the metformin dose commonly used in the...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

ICTM Conference 2019: Digitization emerges as an engineering trend for turbomachinery construction

12.12.2018 | Event News

New Plastics Economy Investor Forum - Meeting Point for Innovations

10.12.2018 | Event News

EGU 2019 meeting: Media registration now open

06.12.2018 | Event News

 
Latest News

Scientists to give artificial intelligence human hearing

19.12.2018 | Information Technology

Newly discovered adolescent star seen undergoing 'growth spurt'

19.12.2018 | Physics and Astronomy

From a plant sugar to toxic hydrogen sulfide

19.12.2018 | Life Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>