Considering the requirement of wet experiment, non-fullerene acceptors should have a precise energy level matching with the donors and the adjacent charge-extraction layer, thus the ideal parameters depend on the researcher's system and objectives. Therefore, we present the distributions of the IP, EA, and Abs Max of the molecules generated under the two modes in Supplementary Figure . The diverse structures ensure the novelty of the molecules and the variety of downstream properties, creating sufficient scope for multi-target property screening.