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 d ...

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Berlin ,Germany ,Ulf Leser ,Kanishka Singh ,Annika Bande ,Humboldt University Berlin ,Explainable Artificial Intelligence ,X Ray Absorption ,Macromolecules ,Quantum Dots ,Artificial Intelligence ,Neural Networks ,Absorption Spectroscopy ,X Ray Absorption Spectroscopy ,