• Running simulations: We choose the simulation time depending on the size of the molecule. The simulation time is heuristically computed as 0.5+4 * n h ns, where n h is the number of heavy atoms. This way we aim to perform longer simulations for molecules that are bigger and potentially more flexible. We generate a total of 16k samples per molecule with a time step of 1f s. The minimum threshold of 0.5 ns is chosen so that the minimum time between frames is 0.3 ps. The simulation time for the median QM9 molecule (9 heavy atoms) is 36.5 ns. Partial charges are taken from the QM9 dataset.