Table 5 The evaluation of the presented models through statistical analysis.
From: Toward accurate prediction of N2 uptake capacity in metal-organic frameworks
Status | RMSE | MAE | SD | MBE | R2 | |
|---|---|---|---|---|---|---|
DNN | Train | 1.1230 | 0.3548 | 1.1230 | − 3.2E−09 | 0.9947 |
Test | 1.4129 | 0.4629 | 1.4103 | − 0.0863 | 0.9915 | |
Total | 1.1868 | 0.3764 | 1.1866 | − 0.0172 | 0.9940 | |
CatBoost | Train | 0.7635 | 0.3598 | 0.7635 | − 0.0012 | 0.9975 |
Test | 1.1711 | 0.4645 | 1.1710 | − 0.0122 | 0.9941 | |
Total | 0.8607 | 0.3808 | 0.8607 | − 0.0034 | 0.9968 | |
XGBoost | Train | 0.4445 | 0.1220 | 0.4445 | − 3E−05 | 0.9991 |
Test | 1.0297 | 0.3437 | 1.0297 | − 0.0076 | 0.9955 | |
Total | 0.6085 | 0.1664 | 0.6085 | − 0.0015 | 0.9984 | |
GPR-RQ | Train | 0.6114 | 0.1537 | 0.6114 | − 0.0035 | 0.9984 |
Test | 0.9557 | 0.3010 | 0.9544 | − 0.0510 | 0.9961 | |
Total | 0.6941 | 0.1832 | 0.6940 | − 0.0130 | 0.9979 |
