A method for determining correlation between a drug and a target, and an electronic device are provided. The method includes: establishing a spatial molecular graph of a candidate drug and the target, the spatial molecular graph including an atomic node set and an edge set, the atomic node set including atoms in the candidate drug and atoms in the target, the edge set including at least one atom connection edge; inputting a first atom feature of the atomic node set and the spatial molecular graph into a first GAT for prediction, to obtain a second atom feature of the atomic node set; and determining a parameter value of the correlation between the candidate drug and the target in accordance with the second atom feature of the atomic node set.