Diagnostics of Data-Driven Models : Uncertainty Quantification of PM 7 Semi-Empirical Quantum Chemical Method

@inproceedings{Oreluk2018DiagnosticsOD,
  title={Diagnostics of Data-Driven Models : Uncertainty Quantification of PM 7 Semi-Empirical Quantum Chemical Method},
  author={James Oreluk and Zhenyuan Liu and Arun Hegde and Wenyu Li and Andrew Packard and Michael Frenklach and Dmitry Zubarev},
  year={2018}
}
We report an evaluation of a semi-empirical quantum chemical method PM7 from the perspective of uncertainty quantification. Specifically, we apply Bound-to-Bound Data Collaboration, an uncertainty quantification framework, to characterize a) variability of PM7 model parameter values consistent with the uncertainty in the training data, and b) uncertainty… CONTINUE READING