A molecular structure acquisition method, an electronic device and a storage medium, which relate to the field of artificial intelligence such as deep learning, are disclosed. The method may include: performing, for an initial seed, the following first processing: generating M molecular structures according to the seed, M being a positive integer greater than one; taking the M molecular structures as candidate molecular structures, and selecting some molecular structures from the candidate molecular structures as progeny molecular structures; and performing evolutionary learning on the progeny molecular structures, taking the progeny molecular structures after evolutionary learning as the seed, and repeating the first processing until convergence reaches an optimization objective, and when the convergence reaches the optimization objective, a newly selected molecular structure is taken as a desired molecular structure.