In some embodiments, a method for optimal parallel execution of a simulation of a design is provided. A computing device extracts one or more features from the design. The computing device provides at least the one or more features as inputs to one or more machine learning models to determine one or more predictions of execution times. The computing device determines an optimum execution architecture based on the one or more predictions of execution times. The computing device distributes portions of the design for simulation based on the optimum execution architecture. In some embodiments, one or more machine learning models are trained to generate outputs for predicting an optimal parallel execution architecture for simulation of a design.