AI-accelerated discovery of high critical temperature superconductors

The discovery of new superconducting materials, particularly those exhibiting high critical temperature ($T_c$), has been a vibrant area of study within the field of condensed matter physics. Conventional approaches primarily rely on physical intuition to search for potential superconductors within the existing databases. However, the known materials only scratch the surface of the extensive array of possibilities within the realm of materials. Here, we develop an AI search engine that integrates deep model pre-training and fine-tuning techniques, diffusion models, and physics-based approaches (e.g., first-principles electronic structure calculation) for discovery of high-$T_c$ superconductors. Utilizing this AI search engine, we have obtained 74 dynamically stable materials with critical temperatures predicted by the AI model to be $T_c \geq$ 15 K based on a very small set of samples. Notably, these materials are not contained in any existing dataset. Furthermore, we analyze trends in our dataset and individual materials including B$_4$CN$_3$ and B$_5$CN$_2$ whose $T_c$s are 24.08 K and 15.93 K, respectively. We demonstrate that AI technique can discover a set of new high-$T_c$ superconductors, outline its potential for accelerating discovery of the materials with targeted properties.

A simple framework for contrastive learning phases of matter

A main task in condensed-matter physics is to recognize, classify, and characterize phases of matter and the corresponding phase transitions, for which machine learning provides a new class of research tools due to the remarkable development in computing power and algorithms. Despite much exploration in this new field, usually different methods and techniques are needed for different scenarios. Here, we present SimCLP: a simple framework for contrastive learning phases of matter, which is inspired by the recent development in contrastive learning of visual representations. We demonstrate the success of this framework on several representative systems, including classical and quantum, single-particle and many-body, conventional and topological. SimCLP is flexible and free of usual burdens such as manual feature engineering and prior knowledge. The only prerequisite is to prepare enough state configurations. Furthermore, it can generate representation vectors and labels and hence help tackle other problems. SimCLP therefore paves an alternative way to the development of a generic tool for identifying unexplored phase transitions.