Augmenting genetic algorithms with machine learning for inverse molecular design

Abstract

Evolutionary and machine learning methods have been successfully applied to the generation of molecules and materials exhibiting desired properties. The combination of these two paradigms in inverse design tasks can yield powerful methods that explore massive chemical spaces more efficiently, improving the quality of the generated compounds. However, such synergistic approaches are still an incipient area of research and appear underexplored in the literature. This perspective covers different ways of incorporating machine learning approaches into evolutionary learning frameworks, with the overall goal of increasing the optimization efficiency of genetic algorithms. In particular, machine learning surrogate models for faster fitness function evaluation, discriminator models to control population diversity on-the-fly, machine learning based crossover operations, and evolution in latent space are discussed. The further potential of these synergistic approaches in generative tasks is also assessed, outlining promising directions for future developments.