Table 1.
MAE on the revised MD-17 dataset for energies and force components, in units of [meV] and [meV/Å], respectively
| Molecule | FCHL1913, 43 | UNiTE26 | GAP6 | ANI-pretrained48, 49 | ANI-random48, 49 | ACE12 | GemNet-(T/Q)76 | NequIP (l=3)15 | Allegro | |
|---|---|---|---|---|---|---|---|---|---|---|
| Aspirin | Energy | 6.2 | 2.4 | 17.7 | 16.6 | 25.4 | 6.1 | – | 2.3 | 2.3 |
| Forces | 20.9 | 7.6 | 44.9 | 40.6 | 75.0 | 17.9 | 9.5 | 8.2 | 7.3 | |
| Azobenzene | Energy | 2.8 | 1.1 | 8.5 | 15.9 | 19.0 | 3.6 | – | 0.7 | 1.2 |
| Forces | 10.8 | 4.2 | 24.5 | 35.4 | 52.1 | 10.9 | – | 2.9 | 2.6 | |
| Benzene | Energy | 0.3 | 0.07 | 0.75 | 3.3 | 3.4 | 0.04 | – | 0.04 | 0.3 |
| Forces | 2.6 | 0.73 | 6.0 | 10.0 | 17.5 | 0.5 | 0.5 | 0.3 | 0.2 | |
| Ethanol | Energy | 0.9 | 0.62 | 3.5 | 2.5 | 7.7 | 1.2 | – | 0.4 | 0.4 |
| Forces | 6.2 | 3.7 | 18.1 | 13.4 | 45.6 | 7.3 | 3.6 | 2.8 | 2.1 | |
| Malonaldehyde | Energy | 1.5 | 1.1 | 4.8 | 4.6 | 9.4 | 1.7 | – | 0.8 | 0.6 |
| Forces | 10.2 | 6.6 | 26.4 | 24.5 | 52.4 | 11.1 | 6.6 | 5.1 | 3.6 | |
| Naphthalene | Energy | 1.2 | 0.46 | 3.8 | 11.3 | 16.0 | 0.9 | – | 0.2 | 0.5 |
| Forces | 6.5 | 2.6 | 16.5 | 29.2 | 52.2 | 5.1 | 1.9 | 1.3 | 0.9 | |
| Paracetamol | Energy | 2.9 | 1.9 | 8.5 | 11.5 | 18.2 | 4.0 | – | 1.4 | 1.5 |
| Forces | 12.2 | 7.1 | 28.9 | 30.4 | 63.3 | 12.7 | – | 5.9 | 4.9 | |
| Salicylic acid | Energy | 1.8 | 0.73 | 5.6 | 9.2 | 13.5 | 1.8 | – | 0.7 | 0.9 |
| Forces | 9.5 | 3.8 | 24.7 | 29.7 | 52.0 | 9.3 | 5.3 | 4.0 | 2.9 | |
| Toluene | Energy | 1.6 | 0.45 | 4.0 | 7.7 | 12.6 | 1.1 | – | 0.3 | 0.4 |
| Forces | 8.8 | 2.5 | 17.8 | 24.3 | 52.9 | 6.5 | 2.2 | 1.6 | 1.8 | |
| Uracil | Energy | 0.6 | 0.58 | 3.0 | 5.1 | 8.3 | 1.1 | – | 0.4 | 0.6 |
| Forces | 4.2 | 3.8 | 17.6 | 21.4 | 44.1 | 6.6 | 3.8 | 3.1 | 1.8 |
Results for GAP, ANI, and ACE as reported in ref. 24. Best results are marked in bold. ANI-pretrained refers to a version of ANI that was pretrained on 8.9 million structures and fine-tuned on the revMD-17 dataset, ANI-random refers to a randomly initialized model trained from scratch.