Skip to main content
. 2024 Mar 8;20(6):2592–2604. doi: 10.1021/acs.jctc.3c01252

Table 1. Cross-Validated Performance Metrics Obtained for Different Molecular Descriptors Using the TR Data Set.

molecular descriptor R2 MAE [×10–4] RMSE [×10–4]
SOAP 0.87 (0.085) 1.91 (0.37) 2.59 (0.68)
MBTR 0.95 (0.019) 1.25 (0.14) 1.58 (0.20)
DAD 0.92 (0.034) 1.53 (0.25) 2.07 (0.45)