Fig. 3. Predictions of electronic energies along trajectories.

ML-MSHK predictions (blue curves) and TD-PBE0 reference values (red curves) are shown along three different representative trajectories taken from: a an ab initio molecular dynamics (AIMD) trajectory and b an ML-generated excited-state trajectory, both initiated from geometries in the training set, and c an ML-generated excited-state trajectory initiated from a geometry out of the training set.