Conjugated polymers (CPs) are organic macromolecules composed of electron donor and electron acceptor units linked by carbon-carbon bonds. The alternation of σ and π bonds along the backbone chain of CPs enables the delocalization of π-electrons, forming a semiconductor band structure and thus endowing CPs with exceptional optical and electronic properties. These characteristics can be effectively tuned through a variety of material engineering strategies, such as the combination of various electron donator and electron acceptor aromatic units, halogenation, the introduction of non-covalent intra-and inter-molecular interactions, and modifications to alkyl side chains. Owing to their structural diversity, facile synthesis, ease of chemical modification and functionalization, excellent photo-physical properties, and relatively low cost, CPs have been extensively explored for a wide range of applications in optoelectronic devices, electrochemical sensors and transistors, drug delivery systems and bio-medical applications. So far, hundreds of thousands of CPs are available, but the scientific community predominantly relies on a laborious trial-and-error approach for the discovery, design, and optimization of CP materials, resulting in a substantial number of unexplored structures. The relationships between the structures of CP materials and their electronic properties are complex and not well understood.