fig2

Figure 2. The RMSEs of predictions for the test set of M-dataset with various algorithms and optimized 3D-MoRSE descriptors calculated by various s_L. (A) The s_L-dependent RMSE without descriptor selection; (B) The s_L-dependent RMSE with descriptor selection. The testing ratio was 0.1. The descriptors were selected using ARD regression. RMSEs: Root mean square errors; 3D-MoRSE: 3D molecular representation of structures based on electron diffraction; ARD: automatic relevance determination.