Quantum Energy Regression using Scattering Transforms
Abstract
We present a novel approach to the regression of quantum mechanical energies based on a scatter- ing transform of an intermediate electron den- sity representation. A scattering transform is a deep convolution network computed with a cas- cade of multiscale wavelet transforms. It pos- sesses appropriate invariant and stability prop- erties for quantum energy regression. This new framework removes fundamental limitations of Coulomb matrix based energy regressions, and numerical experiments give state-of-the-art accu- racy over planar molecules.
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