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Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, IL 60439, USA, Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States
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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.
