Out of the initial 5,000 calculations 4,991 signaled convergence for the pre-optimization. Note that 312 of these needed to be restarted once from their last optimization step, since their calculations failed in its first run (see section S2.2 in the ESI). Starting from the respective "Pre-Opted.xyz" structures, 4,987 entries then succeeded in the follow-up DFT-optimization. Finally, the "Opted.xyz" structures were used in TD-DFT calculations for the first six singlet (𝑆 𝑛 ) and triplet (𝑇 𝑛 ) excited states. Out of these excited states, six properties were chosen for label values: Excitation energies 𝐸 for singlet and triplet states 𝑆 1 , 𝑆 2 and 𝑇 1 , 𝑇 2 ; as well as the oscillator strengths 𝑓 Osc of the two singlet states 𝑆 1 and 𝑆 2 . The overall distributions of these labels for the 4987 molecules are shown in figure .