Boosting quantum machine learning models with multi-level combination technique: Pople diagrams revisited

8 Aug 2018Peter ZaspelBing HuangHelmut HarbrechtO. Anatole von Lilienfeld

Inspired by Pople diagrams popular in quantum chemistry, we introduce a hierarchical scheme, based on the multi-level combination (C) technique, to combine various levels of approximations made when calculating molecular energies within quantum chemistry. When combined with quantum machine learning (QML) models, the resulting CQML model is a generalized unified recursive kernel ridge regression which exploits correlations implicitly encoded in training data comprised of multiple levels in multiple dimensions... (read more)

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