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A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning.
Raimondas Galvelis
Stefan Doerr
João M. Damas
Matt J. Harvey
Gianni De Fabritiis
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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machine learning
fully automatic
multiscale
pairwise
prior knowledge
image registration
improved algorithm