Energy Prediction on Diels-Alder reaction
1.15MAE (mHa)eSEN (∆-MP2)
Evaluation results
| Method | Links | |
|---|---|---|
| eSEN (∆-MP2)Complexity=O(N5), Training set size=Full (5732 molecules)2026.02 | 1.15 | |
| MōLeComplexity=O(N5), Training set size=Full (5732 molecules)2026.02 | 1.16 | |
| MōLe-100Complexity=O(N5), Training set size=100 molecules2026.02 | 1.5 | |
| MACE (∆-MP2)Complexity=O(N5), Training set size=Full (5732 molecules)2026.02 | 1.57 | |
| MACE-100 (∆-MP2)Complexity=O(N5), Training set size=100 molecules2026.02 | 3.17 | |
| eSEN-100 (∆-MP2)Complexity=O(N5), Training set size=100 molecules2026.02 | 5.55 | |
| MACEComplexity=O(N)–O(N2), Training set size=Full (5732 molecules)2026.02 | 7.05 | |
| MACE-100Complexity=O(N)–O(N2), Training set size=100 molecules2026.02 | 15.01 |