After finalizing the trained models, the six label properties were predicted for the full chemical space. For this purpose, the initial guess structures, and pre-optimization calculations with the PM6 method were generated with ArchOnML and executed with Gaussian 12 for all remaining entries in a similar fashion as before. Out of the remaining 1,438,001 structures, a total of 1,343,588 molecules (93.4 %) signaled convergence for the SQC optimization and the follow-up single-point calculation. Due to the much larger set size this time, no attempts were made to rerun failed calculations from the last step. Finally, the predictions of the full space were carried out in parallel batches with script "03" (299 runs of 4,479 predictions per run and CPU; plus one batch of 4,367). The distributions of the predictions for the six label properties can be found in section S2.4 of the ESI.