Neural networks carry out chemical simulations in record time
Researchers at the Universities of Vienna and Göttingen have succeeded in developing a method for predicting molecular infrared spectra based on artificial intelligence. These chemical “fingerprints” could only be simulated by common prediction techniques for small molecules in high quality. With the help of the new technology, which is based on neuronal networks similar to the human brain and is therefore capable of learning, the team led by Philipp Marquetand from the Faculty of Chemistry at the University of Vienna was able to carry out simulations that were previously not possible. The potential of this new strategy has now been published in the current issue of the journal “Chemical Science”.
Drastic advances in research of artificial intelligence have led to a wide range of fascinating developments in this area over the last decade. Autonomously driven cars, but also everyday applications such as search engines and spam filters illustrate the versatility of methods from the field of artificial intelligence.
Infrared spectroscopy is one of the most valuable experimental methods to gain insight into the world of molecules. Infrared spectra are chemical fingerprints that provide information on the composition and properties of substances and materials. In many cases, these spectra are very complex – a detailed analysis makes computer-aided simulations indispensable. While quantum chemical calculations in principle enable extremely precise prediction of infrared spectra, their applicability in practice is made difficult by the high computational effort associated with them. For this reason, reliable infrared spectra can only be calculated for relatively small chemical systems.
An international group of researchers led by Philipp Marquetand from the Faculty of Chemistry at the University of Vienna has now found a way to accelerate these simulations using artificial intelligence. For this purpose, so-called artificial neural networks are used, mathematical models of the human brain. These are able to learn the complex quantum mechanical relationships that are necessary for the modelling of infrared spectra by using only a few examples. In this way, the scientists can carry out simulations within a few minutes, which would otherwise take thousands of years even with modern supercomputers – without sacrificing reliability. “We can now finally simulate chemical problems that could not be overcome with the simulation techniques used up to now,” says Michael Gastegger, the first author of the study.
Based on the results of this study, the researchers are confident that their method of spectra prediction will be widely used in the analysis of experimental infrared spectra in the future.
Learn more: Artificial intelligence for obtaining chemical fingerprints
The Latest on: Chemical fingerprints
[google_news title=”” keyword=”chemical fingerprints” num_posts=”10″ blurb_length=”0″ show_thumb=”left”]- Laser Imaging Could Offer Early Detection for At-Risk Artworkon April 29, 2024 at 11:41 am
In a new study, Duke University researchers show that a laser microscopy technique they developed could offer a means of early detection, making it possible to identify the first tiny signs of color ...
- "All-seeing" laser tech to track chemical attackson April 29, 2024 at 3:09 am
According to the researchers, SAURON will focus in on small particles floating in the air — for instance, chemicals like ammonium nitrate, a common ingredient in explosives, or fentanyl — using Nobel ...
- 8 Unexpected Ways You Can Clean With Shaving Cream Around The Houseon April 28, 2024 at 8:15 am
When you clean, reaching for shaving cream is most likely one of the last things you'd do. However, you may be surprised to find that this bathroom staple can tackle a broad range of projects, as long ...
- Mantle heat shaped Earth’s crust 3 billion years agoon April 26, 2024 at 5:00 am
While plate tectonics undoubtedly played a role, new research from Guangzhou Institute of Geochemistry challenges the notion of tectonic forces as the primary cause. It suggests a surprising role for ...
- A New Study Suggests Aliens Aren’t Little Green Men. They’re Purple People Eaters.on April 26, 2024 at 4:30 am
Some exoplanets, especially those orbiting cooler red dwarfs, might host purple plant life rather than the green-hue vegetation found on Earth. A new study from Cornell University discovered that a ...
- Scientists find one of the oldest stars in the universe in a galaxy right next to ourson April 25, 2024 at 2:00 am
An ancient star discovered in the Large Magellanic Cloud has revealed the chemical fingerprint of the early universe. It hints that conditions were not the same everywhere when the first stars forged ...
- UK researchers extract drug residue from gel-lifted fingerprint biometricson April 23, 2024 at 9:16 am
A team of analytical scientists has demonstrated, for the first time, how to detect drug residue on gel-lifted fingerprints.
- 'Leaves absolutely no residue': This liquid-free screen cleaner is down to $13 at Amazon — that's 50% offon April 23, 2024 at 8:17 am
First of all, this little device is nearly half off, making it just $13. On top of that, it doesn't go on sale that often — and when it does, the price isn't usually this low. In the last 12 months, ...
- Advance in forensic fingerprint research provides new hope for cold caseson April 22, 2024 at 2:17 pm
Researchers have unveiled a method capable of detecting drug substances from fingerprints lifted from crime scenes, which could provide fresh insights into unsolved cases. The research is published in ...
- Drug residue can be detected in fingerprints left at crime sceneson April 22, 2024 at 6:00 am
Forensic investigators can reliably measure drug and explosive residue using gels that lift fingerprint samples ...
via Google News and Bing News