PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges.
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DOI: 10.1021/acs.jctc.9b00181
Abstract: In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these methods allow for accurately predicting the properties of chemical systems, circumventing… read more here.
Keywords: dipole moments; energies forces; predicting energies; physnet neural ... See more keywords