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In the operator quantum machine learning (OQML) approach introduced in ref

Operator Quantum Machine Learning (OQML) It is advantageous to also include forces in the training step if available, as this both improves energy, force prediction

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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 4

    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.