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Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning. bit.ly/3ywXSpl

Interesting article published in The Journal of Chemical Physics using supervised and unsupervised #machinelearning to reduce the high computational costs of molecular dynamics simulations representing non-radiative charge recombination. #perovskite #compchem Read it here: doi.org/10.1063/5.0078…

For those who are attending the #DPGSpringMeeting and would like to learn more about the impact of different energy references for DOS machine learning, make sure to check out my talk on Thursday! :)