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20132024
most citedBig Data meets Quantum Chemistry Approximations: The -Machine Learning Approach

922 citations · 1.6k across the 25 of their papers we have counts for

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physics.chem-ph2013

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…