A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods.

Yangshuai Wang Huajie Chen Mingjie Liao Christoph Ortner Hao Wang Lei Zhang

Published in: CoRR (2020)

Keyphrases

computational cost
error estimates
preprocessing
classification method
training data
bayesian networks
feature vectors
active learning
software engineering
maximum likelihood
benchmark datasets
machine learning methods