Wavelet Scattering Regression of Quantum Chemical Energies

DOI10.1137/16M1075454zbMath1365.42030arXiv1605.04654MaRDI QIDQ5737772

Nicolas Poilvert, Matthew J. Hirn, Stephane Mallat

Publication date: 30 May 2017

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1605.04654

zbMATH Keywords

scatteringwaveletdensity functional theorynonlinear regressionmultiscalemolecular energyconvolutional networkinvariant dictionary

Mathematics Subject Classification ID

Nontrigonometric harmonic analysis involving wavelets and other special systems (42C40) General nonlinear regression (62J02) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Applications of statistics to physics (62P35) Multidimensional problems (41A63) General harmonic expansions, frames (42C15) Interpolation in approximation theory (41A05) (n)-body problems (70F10)

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Uses Software

• ScatNet

Cites Work

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• Intermittent process analysis with scattering moments
• Non-isotropic cusp conditions and regularity of the electron density of molecules at the nuclei
• Group Invariant Scattering
• Ten Lectures on Wavelets
• Uncertainty principles and ideal atomic decomposition
• Deep Scattering Spectrum
• Sparsity and incoherence in compressive sampling
• Optimally sparse representation in general (nonorthogonal) dictionaries via ℓ ¹ minimization
• A fast algorithm for particle simulations

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