Atomization Energy Prediction on QM7 (10-fold cross validation)
3.07MAEMLANet
Evaluation results
| Method | Links | |
|---|---|---|
| MLANet2026.03 | 3.07 | |
| 2GGST+EKScattering order=Second order coefficients, Validation=10-fold cross validation2023.01 | 3.4 | |
| 2GGST+EK2026.03 | 3.4 | |
| DTNNValidation=10-fold cross validation2023.01 | 8.2 | |
| DTNN2026.03 | 8.2 | |
| GGST+EKScattering order=First order features, Validation=10-fold cross validation2023.01 | 11.3 | |
| GGST+EK2026.03 | 11.3 | |
| PAGTN (global)Validation=10-fold cross validation2023.01 | 47.8 | |
| PAGTNvariant=global2026.03 | 47.8 | |
| PhysChemValidation=10-fold cross validation2023.01 | 59.6 | |
| WeaveValidation=10-fold cross validation2023.01 | 59.6 | |
| PhysChem2026.03 | 59.6 | |
| Weave2026.03 | 59.6 | |
| AttentiveFPValidation=10-fold cross validation2023.01 | 66.2 | |
| AttentiveFP2026.03 | 66.2 | |
| GROVER (base)Validation=10-fold cross validation2023.01 | 72.5 | |
| GROVERvariant=base2026.03 | 72.5 | |
| SchNetValidation=10-fold cross validation2023.01 | 74.2 | |
| SchNet2026.03 | 74.2 | |
| DMPNNValidation=10-fold cross validation2023.01 | 105.8 | |
| DMPNN2026.03 | 105.8 | |
| MPNNValidation=10-fold cross validation2023.01 | 113 | |
| MPNN2026.03 | 113 | |
| GraphConvValidation=10-fold cross validation2023.01 | 118.9 | |
| GraphConv2026.03 | 118.9 | |
| N-GRAMValidation=10-fold cross validation2023.01 | 125.6 | |
| N-GRAM2026.03 | 125.6 |