Energy prediction on QM7 (test)
0.12MAE (mHa)MōLe
Evaluation results
| Method | Links | |
|---|---|---|
| MōLeComplexity=O(N5), Training set size=Full (5732 molecules)2026.02 | 0.12 | |
| eSEN (∆-MP2)Complexity=O(N5), Training set size=Full (5732 molecules)2026.02 | 0.13 | |
| MACE (∆-MP2)Complexity=O(N5), Training set size=Full (5732 molecules)2026.02 | 0.16 | |
| MōLe-100Complexity=O(N5), Training set size=100 molecules2026.02 | 0.66 | |
| eSEN-100 (∆-MP2)Complexity=O(N5), Training set size=100 molecules2026.02 | 1.48 | |
| MACE-100 (∆-MP2)Complexity=O(N5), Training set size=100 molecules2026.02 | 1.64 | |
| MACEComplexity=O(N)–O(N2), Training set size=Full (5732 molecules)2026.02 | 1.83 | |
| MACE-100Complexity=O(N)–O(N2), Training set size=100 molecules2026.02 | 19.15 |