This application provides a method, apparatus, device, and storage medium for reverse design of material structures, relating to the field of
materials design. A three-dimensional
feature vector matrix of the sample material is constructed; the three-dimensional feature vectors in the matrix are used to characterize the three-dimensional
microstructure features of the sample material. Macroscopic performance parameters of the sample material are extracted and used as model condition information. The three-dimensional feature vectors and model condition information are used to form training data pairs. The conditional
diffusion model is iteratively trained using the training data pairs until the training termination condition is met, resulting in the target conditional
diffusion model. The target macroscopic performance parameters are input into the target conditional
diffusion model to obtain the target three-dimensional
microstructure that satisfies the target macroscopic performance parameter conditions. This method enables the reverse design of the three-dimensional
microstructure of materials based on required performance, improving material development efficiency and reducing development costs; moreover, the designed structure can more accurately meet the required performance requirements and better fit the actual process.