A Appendix A.1 Acetylacetone Dataset: Additional Experiments

The left panel shows the energy profile for a rotation around an O-C-C-C dihedral angle. It can be seen that all models solve this task surprisingly well. In the right panel of Figure 4, we show energy predictions along a minimum energy path of an intramolecular hydrogen transfer reaction. This task probes a model's ability to describe a bond All models accurately reproduce the barrier's shape with the MPNN models closely The acetylacetone dataset contains trajectories of a small reactive molecule sampled at different temperature. Consequently, we also use their internal normalization.