Computational Methodology: The data generation process for the OFF-ON database involved two key stages. The first stage concentrated on creating a set of molecules that represent diverse chemical environments pertinent to functional organic molecules. This set included catalytic moieties, photochromic units, substituted aromatic rings, and representations of non-covalent interactions. To compile this diverse set, existing molecular databases such as OSCAR, CSD, and PubChem[102] were utilized, alongside additional generation protocols detailed in the supplementary materials. As a result, a final collection of 7,869 unique entries was established, encompassing 3,533 catalytic moieties, 538 photochromic units, 3,165 substituted rings, and 633 dimers representing non-covalent interactions.