Energy prediction method, device and equipment, and computer readable storage medium

The invention provides an energy prediction method, device and equipment and a computer readable storage medium. The method comprises the following steps: acquiring compound atomic information of a to-be-predicted compound and protein atomic information of a to-be-predicted protein; determining intermolecular reference interaction energy of the to-be-predicted compound and the to-be-predicted protein based on a preset molecular force field algorithm, the compound atomic information and the protein atomic information; the trained graph neural network model is used for conducting prediction processing on the compound atomic information and the protein atomic information, an energy difference value is obtained, and the energy difference value is the difference value between intermolecular interaction energy determined based on quantum mechanics and intermolecular interaction energy determined based on a molecular force field; and determining intermolecular target interaction energy of the to-be-predicted compoun