NSGAN: a non-dominant sorting optimisation-based generative adversarial design framework for alloy discovery

Abstract The design and discovery of new materials is fundamental to advancing scientific and technological innovation. The recent emergence of the materials genome concept holds great promise in revolutionising materials science by enabling the systematic utilisation of data for efficient prediction and optimisation of ‘superior’ materials. However, the materials genome approach can be stymied by the vast complexity of design spaces, which often demand substantial computational resources and sophisticated data processing capabilities. To address these challenges, this work introduces a generative design framework called the non-dominant sorting optimisation-based generative adversarial networks (NSGAN). Capitalising on the synergies of genetic algorithms (GA) and generative adversarial networks (GANs), NSGAN provides a robust and efficient approach for tackling high-dimensional multi-objective optimisation design problems. To validate the efficacy of the proposed framework, we applied the model to a comprehensive dataset of aluminium alloys. Additionally, an online tool was created as a supplementary resource, offering a brief introduction to this innovative method for the wider scientific community. This study explores the potential of a predictive and data-driven approach in material design, indicating a promising pathway for widespread applications in the field of materials science.