Calculating the 'fingerprints' of molecules with artificial intelligence

With conventional methods, it is extremely time-consuming to calculate the spectral fingerprint of larger molecules. But this is a prerequisite for correctly interpreting experimentally obtained data. Now, a team has achieved very good results in significantly less time using self-learning graphical neural networks.

from Latest Science News -- ScienceDaily https://ift.tt/6Iae8oH

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