Solid harmonic wavelet scattering: Predicting quantum molecular energy from invariant descriptors of 3D electronic densities

Michael Eickenberg, Georgios Exarchakis, Matthew Hirn, Stéphane Mallat

Research output: Contribution to journalConference articlepeer-review

38 Citations (SciVal)

Abstract

We introduce a solid harmonic wavelet scattering representation, invariant to rigid motion and stable to deformations, for regression and classification of 2D and 3D signals. Solid harmonic wavelets are computed by multiplying solid harmonic functions with Gaussian windows dilated at different scales. Invariant scattering coefficients are obtained by cascading such wavelet transforms with the complex modulus nonlinearity. We study an application of solid harmonic scattering invariants to the estimation of quantum molecular energies, which are also invariant to rigid motion and stable with respect to deformations. A multilinear regression over scattering invariants provides close to state of the art results over small and large databases of organic molecules.

Original languageEnglish
Pages (from-to)6541-6550
Number of pages10
JournalAdvances in Neural Information Processing Systems
Volume2017-December
Publication statusPublished - 31 Dec 2017
Event31st Annual Conference on Neural Information Processing Systems, NIPS 2017 - Long Beach, USA United States
Duration: 4 Dec 20179 Dec 2017

Bibliographical note

Funding Information:
M.E., G.E. and S.M. are supported by ERC grant InvariantClass 320959; M.H. is supported by the Alfred P. Sloan Fellowship, the DARPA YFA, and NSF grant 1620216.

Publisher Copyright:
© 2017 Neural information processing systems foundation. All rights reserved.

Funding

M.E., G.E. and S.M. are supported by ERC grant InvariantClass 320959; M.H. is supported by the Alfred P. Sloan Fellowship, the DARPA YFA, and NSF grant 1620216.

ASJC Scopus subject areas

  • Computer Networks and Communications
  • Information Systems
  • Signal Processing

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