Self-supervised probabilistic models for exploring shape memory alloys

Recent advancements in machine learning (ML) have revolutionized the field of high-performance materials design. However, developing robust ML models to decipher intricate structure-property relationships in materials remains challenging, primarily due to the limited availability of labeled datasets with well-characterized crystal structures. This is particularly pronounced in materials where functional properties are closely intertwined with their crystallographic symmetry. We introduce a self-supervised probabilistic model (SSPM) that autonomously learns unbiased atomic representations and the likelihood of compounds with given crystal structures, utilizing solely the existing crystal structure data from materials databases. SSPM significantly enhances the performance of downstream ML models by efficient atomic representations and accurately captures the probabilistic relationships between composition and crystal structure. We showcase SSPM’s capability by discovering shape memory alloys (SMAs). Amongst the top 50 predictions, 23 have been confirmed as SMAs either experimentally or theoretically, and a previously unknown SMA candidate, MgAu, has been identified.