用解耦变分自编码器实现高效可解释的逆向材料设计

Inverse materials design has proven successful in accelerating novel material discovery. Many inverse materials design methods use unsupervised learning where a latent space is learned to offer a compact description of materials representations. A latent space learned this way is likely to be entangled, in terms of the target property and other properties of the materials. This makes the inverse design process ambiguous. Here, we present a semi-supervised learning approach based on a disentangled variational autoencoder to learn a probabilistic relationship between features, latent variables and target properties. This approach is data efficient because it combines all labelled and unlabelled data in a coherent manner, and it uses expert-informed prior distributions to improve model robustness even with limited labelled data. It is in essence interpretable, as the learnable target property is disentangled out of the other properties of the materials, and an extra layer of interpretability can be provided by a post-hoc analysis of the classification head of the model. We demonstrate this new approach on an experimental high-entropy alloy dataset with chemical compositions as input and single-phase formation as the single target property. High-entropy alloys were chosen as example materials because of the vast chemical space of their possible combinations of compositions and atomic configurations. While single property is used in this work, the disentangled model can be extended to customize for inverse design of materials with multiple target properties.