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The open-circuit voltage (Voc) of the non-fullerene acceptors-based organic solar cells (NFAs-OSCs) under device operation conditions, as an essential photovoltaic parameter, is extensively studied for further power conversion efficiency (PCE) improvement. Generally, the Voc of binary bulk-heterojunction (BHJ) OSCs is roughly estimated by the energy level offset between the highest occupied molecular orbital of the donor (HOMO(D)) and the lowest unoccupied molecular orbital of the acceptor (LUMO(A)). Existing simulation and experimental approaches focus on studying the correlation between the Voc of PC₆₁BM- and PC₇₁BM-based OSCs with various donors. In solution-processed NFAs-OSCs, however, providing a numerical method for accurate estimates of Voc prediction is very difficult due to the extremely large pool of possible design donor-NFA combinations. It is also noted that using a conventional …