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.
Each of the nRs2 basis functions in this set is placed on an equidistant grid from rcut nRs2 to rcut, with rcut being the cutoff radius
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FCHL revisited: faster and more accurate quantum machine learning
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.