Organic optoelectronic materials, a burgeoning frontier in functional materials, have found extensive applications in diverse academic and commercial arenas such as display, clean energy, and biosensing, owing to their unique tunability in optoelectronic and charge transport characteristics. These materials typically comprise conjugated molecules and are utilized in the form of solid films as the core constituents of optoelectronic devices. Experimentally characterizing the optoelectronic and charge transport properties of molecules in solution and/or solid film and elucidating their influence on the performance of various devices is crucial for driving the advancement of the organic optoelectronics industry. Nevertheless, as previously noted, the associated property characterization costs and the prerequisite for researchers' multidisciplinary knowledge and technical proficiency have become hurdles in the development of novel devices. Hence, an open question emerges: can we devise virtual characterization tools to acquire relatively accurate material properties at a reduced cost, thereby substantially diminishing the reliance on experimental characterization during device development?