Parameterization of small molecules through machine-learned quantum energies and forces

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Authors: S. Doerr, R. Galvelis, J. Damas, D. Lemm, T. Giorgino, M. Harvey, G. De Fabritiis

Journal title: Submitted to - Machine Learning for Molecules and Materials, NIPS 2018 Workshop (Dec 2018)

Journal publisher: NIPS

Published year: 2018