We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory (DFT). Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we …
We introduce a solid harmonic wavelet scattering representation, which is invariant to rigid movements and stable to deformations, for regression and classification of 2D and 3D images. Solid harmonic wavelets are computed by multiplying solid …