fig2

Figure 2. Typical strategies for efficiently sampling in active learning. (A) Based on algorithms e.g., Gaussian regression, density functional theory (DFT) calculations are usually applied on configurations with high uncertainty. (B) Uncertainty can also be evaluated by several parallel models; the standard derivation (STD) of N predictions reflects the uncertainty of selected configurations. (C) Global optimizations are also applied to select important structures for DFT calculations^[52].