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Kernel Function We introduce a variant of the Gaussian kernel function, augmented with an elemental screening function that only compares representations for atomic environment

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physics.chem-ph 1

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FCHL revisited: faster and more accurate quantum machine learning

physics.chem-ph · 2019-09-04 · accept · novelty 6.0

A discretized, hyperparameter-optimized revision of the FCHL18 descriptor yields state-of-the-art accuracy and order-of-magnitude speedups for kernel-based quantum machine learning of molecular energies and forces.

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  • FCHL revisited: faster and more accurate quantum machine learning physics.chem-ph · 2019-09-04 · accept · none · ref 7

    A discretized, hyperparameter-optimized revision of the FCHL18 descriptor yields state-of-the-art accuracy and order-of-magnitude speedups for kernel-based quantum machine learning of molecular energies and forces.