Wavelet Scattering Regression of Quantum Chemical Energies
نویسندگان
چکیده
منابع مشابه
Wavelet Scattering Regression of Quantum Chemical Energies
We introduce multiscale invariant dictionaries to estimate quantum chemical energies of organic molecules, from training databases. Molecular energies are invariant to isometric atomic displacements, and are Lipschitz continuous to molecular deformations. Similarly to density functional theory (DFT), the molecule is represented by an electronic density function. A multiscale invariant dictionar...
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ژورنال
عنوان ژورنال: Multiscale Modeling & Simulation
سال: 2017
ISSN: 1540-3459,1540-3467
DOI: 10.1137/16m1075454