Furthermore, the accuracy of PaiNN predictions improves with the increasing size of the alkenes (see white regions in Figures ). In contrast, SchNet predictions show a growing number of points with mean errors between 1 and 10 units as the molecule size increases from C 2 H 4 to C 4 H 8 (see gray regions in Figures ). This trend can be explained by the increasing degrees of freedom in larger molecules, which are more effectively captured by the equivariant models.