The scientists have found a way to accelerate chemical simulations using artificial intelligence (Copyright: Philipp Marquetand).
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.
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