Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:


Scientists develop machine-learning method to predict the behavior of molecules


An international, interdisciplinary research team of scientists has come up with a machine-learning method that predicts molecular behavior, a breakthrough that can aid in the development of pharmaceuticals and the design of new molecules that can be used to enhance the performance of emerging battery technologies, solar cells, and digital displays.

The work appears in the journal Nature Communications.

"By identifying patterns in molecular behavior, the learning algorithm or 'machine' we created builds a knowledge base about atomic interactions within a molecule and then draws on that information to predict new phenomena," explains New York University's Mark Tuckerman, a professor of chemistry and mathematics and one of the paper's primary authors.

A new learning algorithm is illustrated on a molecule known as malonaldehyde that undergoes an internal chemical reaction. The distribution of red points corresponds molecular configurations used to train the algorithm. The blue points represent configurations generated independently by the learning algorithm. The turquoise points confirm the predictions in an independent numerical experiment.

Image courtesy of Leslie Vogt

The paper's other primary authors were Klaus-Robert Müller of Berlin's Technische Universität (TUB) and the University of California Irvine's Kieron Burke.

The work combines innovations in machine learning with physics and chemistry. Data-driven approaches, particularly in the area of machine learning, allow everyday devices to learn automatically from limited sample data and, subsequently, to act on new input information. Such approaches have transformed how we carry out common tasks like online searching, text analysis, image recognition, and language translation.

In recent years, related development has occurred in the natural sciences, with efforts directed toward engineering, materials science, and molecular design. However, machine- learning approaches in these fields have generally not explored the creation of methodologies--tools that could advance science in ways that have already been achieved in banking and public safety.

The research team created a machine that can learn complex interatomic interactions, which are normally prescribed by complex quantum mechanical calculations, without having to perform such intricate calculations.

In constructing their machine, the researchers created a small sample set of the molecule they wished to study in order to train the algorithm and then used the machine to simulate complex chemical behavior within the molecule.

As an illustrative example, they chose a chemical process that occurs within a simple molecule known as malonaldehyde. To weigh the viability of the tool, they examined how the machine predicted the chemical behavior and then compared their prediction with our current chemical understanding of the molecule. The results revealed how much the machine could learn from the limited training data it had been given.

"Now we have reached the ability to not only use AI to learn from data, but we can probe the AI model to further our scientific understanding and gain new insights," remarks Klaus-Robert Müller, professor for machine learning at Technical University of Berlin.

A video demonstrating, for the first time, a chemical process that was modelled by machine learning -- a proton transferring within the malonaldehyde molecule -- can be viewed here:


The paper's other authors also include Felix Brockherde, the lead author, who is a Ph.D. student in computer science and software engineering at the TUB, Leslie Vogt, a postdoctoral researcher in chemistry at NYU, and Li Li, a recent graduate from UC Irvine.

The study was supported, in part, by grants from the U.S. Army Research Office (W911NF-13-1-0387), the U.S. National Science Foundation (CHE 1464795), the Information & Communications Technology Promotion (IITP) of the Korean government (No. 2017-0-00451), and the Einstein Foundation.

DOI: 10.1038/s41467-017-00839-3

The impetus for the study came from a meeting between the authors at UCLA's Institute for Pure and Applied Mathematics in Los Angeles, CA.

Media Contact

James Devitt


James Devitt | EurekAlert!

More articles from Interdisciplinary Research:

nachricht Tiny implants for cells are functional in vivo
19.03.2018 | Universität Basel

nachricht Scientists develop new tool for imprinting biochips
09.03.2018 | Advanced Science Research Center, GC/CUNY

All articles from Interdisciplinary Research >>>

The most recent press releases about innovation >>>

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

Im Focus: Space observation with radar to secure Germany's space infrastructure

Satellites in near-Earth orbit are at risk due to the steady increase in space debris. But their mission in the areas of telecommunications, navigation or weather forecasts is essential for society. Fraunhofer FHR therefore develops radar-based systems which allow the detection, tracking and cataloging of even the smallest particles of debris. Satellite operators who have access to our data are in a better position to plan evasive maneuvers and prevent destructive collisions. From April, 25-29 2018, Fraunhofer FHR and its partners will exhibit the complementary radar systems TIRA and GESTRA as well as the latest radar techniques for space observation across three stands at the ILA Berlin.

The "traffic situation" in space is very tense: the Earth is currently being orbited not only by countless satellites but also by a large volume of space...

Im Focus: Researchers Discover New Anti-Cancer Protein

An international team of researchers has discovered a new anti-cancer protein. The protein, called LHPP, prevents the uncontrolled proliferation of cancer cells in the liver. The researchers led by Prof. Michael N. Hall from the Biozentrum, University of Basel, report in “Nature” that LHPP can also serve as a biomarker for the diagnosis and prognosis of liver cancer.

The incidence of liver cancer, also known as hepatocellular carcinoma, is steadily increasing. In the last twenty years, the number of cases has almost doubled...

Im Focus: Researchers at Fraunhofer monitor re-entry of Chinese space station Tiangong-1

In just a few weeks from now, the Chinese space station Tiangong-1 will re-enter the Earth's atmosphere where it will to a large extent burn up. It is possible that some debris will reach the Earth's surface. Tiangong-1 is orbiting the Earth uncontrolled at a speed of approx. 29,000 km/h.Currently the prognosis relating to the time of impact currently lies within a window of several days. The scientists at Fraunhofer FHR have already been monitoring Tiangong-1 for a number of weeks with their TIRA system, one of the most powerful space observation radars in the world, with a view to supporting the German Space Situational Awareness Center and the ESA with their re-entry forecasts.

Following the loss of radio contact with Tiangong-1 in 2016 and due to the low orbital height, it is now inevitable that the Chinese space station will...

Im Focus: Alliance „OLED Licht Forum“ – Key partner for OLED lighting solutions

Fraunhofer Institute for Organic Electronics, Electron Beam and Plasma Technology FEP, provider of research and development services for OLED lighting solutions, announces the founding of the “OLED Licht Forum” and presents latest OLED design and lighting solutions during light+building, from March 18th – 23rd, 2018 in Frankfurt a.M./Germany, at booth no. F91 in Hall 4.0.

They are united in their passion for OLED (organic light emitting diodes) lighting with all of its unique facets and application possibilities. Thus experts in...

Im Focus: Mars' oceans formed early, possibly aided by massive volcanic eruptions

Oceans formed before Tharsis and evolved together, shaping climate history of Mars

A new scenario seeking to explain how Mars' putative oceans came and went over the last 4 billion years implies that the oceans formed several hundred million...

All Focus news of the innovation-report >>>



Industry & Economy
Event News

New solar solutions for sustainable buildings and cities

23.03.2018 | Event News

Virtual reality conference comes to Reutlingen

19.03.2018 | Event News

Ultrafast Wireless and Chip Design at the DATE Conference in Dresden

16.03.2018 | Event News

Latest News

For graphite pellets, just add elbow grease

23.03.2018 | Materials Sciences

Unique communication strategy discovered in stem cell pathway controlling plant growth

23.03.2018 | Agricultural and Forestry Science

Sharpening the X-ray view of the nanocosm

23.03.2018 | Physics and Astronomy

Science & Research
Overview of more VideoLinks >>>