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. 2022 Apr 27;1(3):333–343. doi: 10.1039/d2dd00008c

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