Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning.

  title={Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning.},
  author={Gregory Fonseca and Igor Poltavsky and Valentin Vassilev-Galindo and Alexandre Tkatchenko},
  journal={The Journal of chemical physics},
  volume={154 12},
The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations. However, most atomistic reference datasets are inhomogeneously distributed across configurational space (CS), and thus, choosing the training set randomly or according to the probability distribution of the data leads to models whose accuracy is mainly defined… 

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