Role of uncertainty estimation in accelerating materials development via active learning

摘要

An active learning strategy using sampling based on uncertainties shows the promise of accelerating the development of new materials. We study the efficiencies of the active learning iteration loop with different uncertainty estimators to find the "best" material in four different experimental datasets. We use a bootstrap approach aggregating with support vector regression as the base learner to obtain uncertainties associated with model predictions. If the bootstrap replicate number B is small, the variance estimated by the empirical standard error estimator is found to be close to the true variance, whereas the jackknife based estimators give an upward or downward biased estimation of variance. As B increases, the bias of the jackknife based estimators decreases and the variance estimated finally converges to the true one. Therefore, the empirical standard error estimator needs the least number of iteration loops to find the best material in the datasets, especially when the bootstrap replicate number B is small. Our work demonstrates that an appropriate Bootstrap replicate B is conducive to minimizing calculation costs during the materials property optimization by active learning.