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Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, IL 60439, USA, Department of Physics and James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA
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GNNs can predict core-electron binding energies in organic molecules with surprising accuracy (0.33 eV error), offering a computationally efficient alternative to expensive quantum chemistry calculations.
