922 citations · 3.5k across the 16 of their papers we have counts for
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Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties
O. Anatole von Lilienfeld, Raghunathan Ramakrishnan, Matthias Rupp +1
We introduce a fingerprint representation of molecules based on a Fourier series of atomic radial distribution functions. This fingerprint is unique (except for chirality), continu…
Orbital-free Bond Breaking via Machine Learning
John C. Snyder, Matthias Rupp, Katja Hansen +3
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic…
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon, Matthias Rupp, Vivekanand Gobre +5
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identifica…