Ablation study with a focus on the Newtonian components of our model. Numbers show the MAE of energy (kcal mol−1) and force (kcal mol−1 Å−1) predictions for aspirin molecule from MD17.
Energy | Forces | |
---|---|---|
No ablation | 0.168 ± 0.019 | 0.348 ± 0.014 |
Remove sym. message passing | 4.430 ± 2.020 | 4.290 ± 0.360 |
Remove latent force loss | 0.167 ± 0.014 | 0.359 ± 0.013 |
Remove both | 0.187 ± 0.022 | 0.427 ± 0.009 |