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1 2023

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The use of generative models to speed up the discovery of materials

Coto Andrea Gregores, Precker Christian Eike, Andersson Tom, Laukkanen Anssi, Suhonen Tomi, Rodriguez Pilar Rey, Muíños-Landín Santiago

Computer Methods in Materials Science

2023

Vol. 23, No. 1

13--26

Material Science is a key factor in the evolution of many industrial sectors. Fields such as the aeronautics, automotive, construction, and biotechnology industries have experienced tremendous development with the introduction of advanced, high-performance materials. Such materials not only provide new functionalities to products, but also significant consequences in terms of economic and environmental sustainability of the products and processes triggered by the more efficient use of energy that they provide. Under this scenario, materials that provide such high performance, such as high entropy alloys (HEAs) or polymer derived ceramics (PDCs), have captured the attention of both industry and researchers in recent years. However, the remarkable number of resources required to develop such materials, from its design phase to its synthesis and characterization, means that the discovery of new high-performance materials is moving at a relatively low pace. This fact places emergent strategies based on artificial intelligence (AI) for the design of materials in a good position to be used to accelerate the whole process, providing an impulse in the initial phases of materials design. The enormous number of combinations of elements and the complexity of synthesizability conditions of HEAs and PDCs respectively, paves the way to the deployment of AI techniques such as Generative Models addressed in this work to create synthetic HEAs and PDCs for highly intensive industrial processes. A specific conditional tabular generative adversarial network (CTGAN) was developed to be used on tabular data to generate novel synthetic compounds for each kind of material. The generated synthetic data was based on the conventional parametric design parameters used for HEAs and PDCs, with specific datasets created for them. The real and generated data are compared, calculation of phase diagrams (CALPHAD) simulations are provided to evaluate the performance of the generated samples and a verification of the novel generated compositions is done in open materials databases available in the literature.