Table 1.
Energy and Force MAE for molecules on the original MD-17 data set, reported in units of [meV] and [meV/Å], respectively, and a training budget of 1000 reference configurations.
| Molecule | SchNet | DimeNet | sGDML | PaiNN | SpookyNet | GemNet-(T/Q) | NewtonNet | UNiTE | NequIP (l = 3) | |
|---|---|---|---|---|---|---|---|---|---|---|
| Aspirin | Energy | 16.0 | 8.8 | 8.2 | 6.9 | 6.5 | – | 7.3 | – | 5.7 |
| Forces | 58.5 | 21.6 | 29.5 | 14.7 | 11.2 | 9.4 | 15.1 | 6.8 | 8.0 | |
| Ethanol | Energy | 3.5 | 2.8 | 3.0 | 2.7 | 2.3 | – | 2.6 | – | 2.2 |
| Forces | 16.9 | 10.0 | 14.3 | 9.7 | 4.1 | 3.7 | 9.1 | 4.0 | 3.1 | |
| Malonaldehyde | Energy | 5.6 | 4.5 | 4.3 | 3.9 | 3.4 | – | 4.2 | – | 3.3 |
| Forces | 28.6 | 16.6 | 17.8 | 13.8 | 7.2 | 6.7 | 14.0 | 6.9 | 5.6 | |
| Naphthalene | Energy | 6.9 | 5.3 | 5.2 | 5.0 | 5.0 | – | 5.1 | – | 4.9 |
| Forces | 25.2 | 9.3 | 4.8 | 3.3 | 3.9 | 2.2 | 3.6 | 2.8 | 1.7 | |
| Salicylic acid | Energy | 8.7 | 5.8 | 5.2 | 4.9 | 4.9 | – | 5.0 | – | 4.6 |
| Forces | 36.9 | 16.2 | 12.1 | 8.5 | 7.8 | 5.4 | 8.5 | 4.2 | 3.9 | |
| Toluene | Energy | 5.2 | 4.4 | 4.3 | 4.1 | 4.1 | – | 4.1 | – | 4.0 |
| Forces | 24.7 | 9.4 | 6.1 | 4.1 | 3.8 | 2.6 | 3.8 | 3.1 | 2.0 | |
| Uracil | Energy | 6.1 | 5.0 | 4.8 | 4.5 | 4.6 | – | 4.6 | – | 4.5 |
| Forces | 24.3 | 13.1 | 10.4 | 6.0 | 5.2 | 4.2 | 6.5 | 4.2 | 3.3 |
For GemNet, the best result out of the T/Q versions is presented and for PaiNN the best between force-only and joint force and energy training. For UNiTE, we compare to the “direct-learning” results reported in26.
Best results are marked in bold.