Fig. 12
From: A beginner’s approach to deep learning applied to VS and MD techniques
Overview of 4th generation HDNNP architectures, similar to 3rd generation HDNNPs in the prediction of both atomic charges and atomic potential energies using separate atomic NNs. In this generation, the atomic charge NNs first predict atomic electronegativities that are converted to atomic charges through a charge equilibration scheme depending on the global system of interest. The atomic charges then form an extra level of input for the atomic NNs predicting the short-range atomic potential energies. These two added elements ensure that the architecture considers non-local charge dependencies, resulting in a more accurate total potential energy prediction [153]