2 papers
physics.data-an2019
Representing Model Discrepancy in Bound-to-Bound Data Collaboration
Wenyu Li, Arun Hegde, James Oreluk +2
We extended the existing methodology in Bound-to-Bound Data Collaboration (B2BDC), an optimization-based deterministic uncertainty quantification (UQ) framework, to explicitly take…
physics.chem-ph2018
Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method
James Oreluk, Zhenyuan Liu, Arun Hegde +4
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…