Details of AOMAD (Aromatic Optoelectronic Molecular Assembly Database): In the high-throughput generation of a dataset of candidate optoelectronic molecules with higher molecular weight, we employed commonly used optoelectronic molecular fragments from the literature to construct a database of candidate molecules based on predefined rules. Specifically, the conjugated molecules were composed of various types of building blocks, including donor (D), spacer (S), acceptor (A), and capping (C) units. The combination of fragments was achieved through an in-house algorithm that systematically enumerated all possible valid combinations of the selected fragments, adhering to the predefined architectural rules. Specifically, the binding sites of each fragment are marked with X in Supplementary Figure , and we connected the combined sites of different fragments to each other to form new molecules. The molecular geometry after splicing was finally optimized using the MMFF94 force field. Two primary molecular architectures were generated: "CADAC" and "CSADASC" types. The CADAC molecules consist of a linear arrangement of capping, acceptor, donor, acceptor, and capping units, resulting in 18,480 unique structures. The CSADASC molecules, on the other hand, feature a more complex architecture with additional spacer units, yielding 1,677,622 distinct configurations. This approach ensures a diverse and comprehensive library of potential optoelectronic materials, facilitating subsequent computational screening and analysis for optimal molecular candidates.