A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning - researchr publication

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Raimondas Galvelis, Stefan Doerr, João M. Damas, Matt J. Harvey, Gianni De Fabritiis. A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. Journal of Chemical Information and Computer Sciences, 59(8):3485-3493, 2019. [doi]

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