Fig. 5. Spectral density averages . The spectral densities were computed from excited state energy trajectories obtained from TDDFT calculations (PBE0/3-21G) and compared to spectral densities from neural network predicted excited state energy trajectories. Neural networks were trained on the bacteriochlorophyll they predicted with the indicated Coulomb matrix selection method. The correlation method (see Section 2.2.3) gives the best prediction.