Sébastien Bompas

Sébastien Bompas, Stefan Sandfeld

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an ill-posed problem where multiple solutions may exist. Using generative machine learning models can be a viable solution which also reduces the computational cost. This comes with new challenges because, e.g., a continuous property variable as conditioning input to the model is required. We investigate the shortcomings of an existing method and compare this to a novel embedding strategy for generative models that is based on the binary representation of floating point numbers. This eliminates the need for normalization, preserves information, and creates a versatile embedding space for conditioning the generative model. This technique can be applied to condition a network on any number, to provide fine control over generated microstructure images, thereby contributing to accelerated materials design.

Binh Duong Nguyen, Pavlo Potapenko, Aytekin Dermici et al.

Determining, understanding, and predicting the so-called structure-property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers to the spatial distribution of, e.g., substances, material, or matter in general, while property is a resulting characteristic that usually depends in a non-trivial way on spatial details of the structure. Traditionally, forward simulations models have been used for such tasks. Recently, several machine learning algorithms have been applied in these scientific fields to enhance and accelerate simulation models or as surrogate models. In this work, we develop and investigate the applications of six machine learning techniques based on two different datasets from the domain of materials science: data from a two-dimensional Ising model for predicting the formation of magnetic domains and data representing the evolution of dual-phase microstructures from the Cahn-Hilliard model. We analyze the accuracy and robustness of all models and elucidate the reasons for the differences in their performances. The impact of including domain knowledge through tailored features is studied, and general recommendations based on the availability and quality of training data are derived from this.