“…In view of the current predictive results, apparently, the performance is still far from being satisfactory for virtual screening. From our current knowledge of OPV devices, the power conversion efficiency is very sensitive to the device processing conditions, including polymer purities, processing solvents [27], the additives [28,29], the annealing methods [30,31], device structures [32,33], and interfacial materials [34]. The measurement conditions, for example, tested in a N 2 -filled glove box or after encapsulation and the environment temperature, will also affect the value of PCEs.…”