AI News, Artificial intelligence for obtaining chemical fingerprints

Artificial intelligence for obtaining chemical fingerprints

Infrared spectroscopy is one of the most valuable experimental methods to gain insight into the world of molecules.

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.

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.

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.

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