The application discloses a
drug design method based on two-stage evolutionary multi-task optimization, and is characterized in that the method comprises the following steps: determining a target function of each sub-task, entering an evolution early stage, performing in-task
population evolution on a target task to obtain a child
population, generating a migration solution better than the target task by using an affine change strategy, monitoring whether the
population reaches a stage division point, if not, reselecting the target task and returning to the evolution early stage, if yes, performing an evolution
late stage, transferring the solution by using a
local outlier factor detection model strategy, merging a parent population, the child population, a mapping solution and the transferred solution, and selecting an optimal solution according to a
fitness function, determining whether evolution is completed according to a function evaluation time, if yes, outputting the optimal solution, and if not, returning to the evolution early stage. The method solves the problem that the
drug design cannot be completely solved due to uncertain problem properties under the condition of a
black box problem.