Two-dimensional array-based datasets are pervasive in a variety of domains. Current approaches for generative modeling have typically been limited to conventional image and performed the pixel domain which does not explicitly capture correlation between pixels. Additionally, these do extend scientific other applications where each element value is continuous fixed range. In this paper, we propo...

We present a protocol for the fully automated construction of quantum mechanical (QM)–classical hybrid models by extending our previously reported approach on self-parametrizing system-focused atomistic (SFAMs) [Brunken, C.; Reiher, M. J. Chem. Theory Comput. 2020, 16, 3, 1646?1665]. In this QM/SFAM approach, size and composition QM region are evaluated in an manner based first principles so th...