For the following example study on AQ, a total of 1,443,001 derivatives was considered. These result from selecting eight substitution sites in the AQ structure, seven possible substituents and the D 2h symmetry of the AQ core structure. The substituents (see figure ) were chosen to contain both electron donating and withdrawing groups that are typically used to tune organic chromophores. The AQ core structure was selected, as it is a well-known base for chromophores used in vat dyes and dye sensitized solar cells. Performing an ML-assisted virtual screening of its chemical space could thus in principle allow discovering molecules of varying colors (i.e.