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How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons

Davidson, Yair et al.
ISTA Publications · Papers
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We investigate the locality of magnetic response in polycyclic aromatic molecules using a novel deep-learning approach. Our method employs graph neural networks (GNNs) with a graph-of-rings representation to predict nucleus independent chemical shifts (NICS) in the space around the molecule. We trai
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