Department of Chemistry, University of Houston, Houston, Texas 77204, United States.
Texas Center for Superconductivity, University of Houston, Houston, Texas 77204, United States.
J Am Chem Soc. 2022 Oct 5;144(39):18075-18080. doi: 10.1021/jacs.2c07957. Epub 2022 Sep 22.
Superhard materials are among the most scarce functional inorganic solids in existence. Indeed, recent research suggested that less than 0.1% of all known materials are likely to have a Vickers hardness ≥40 GPa. Here, an anomaly detection framework is created to treat these materials as rare occurrences by encoding and reconstructing the input composition and crystal structure information without supervision. The resulting model can quantitatively identify outliers from "normal" behaving materials, leading to the discovery of materials with exceptional properties such as a superhard response. Moreover, examining the difference between the encoded and decoded crystal structure provides fundamental insights into the crystal-chemical origin of hardness. The presented methodology is ultimately generalizable, enabling the design of other outlier materials with rare and unexpected physical properties.
超硬材料是现存最稀缺的功能无机固体材料之一。事实上，最近的研究表明，所有已知材料中可能只有不到 0.1%的材料具有维氏硬度≥40GPa。在这里，创建了一个异常检测框架，通过对输入组成和晶体结构信息进行编码和重构，将这些材料视为稀有事件，无需监督。由此产生的模型可以定量识别“正常”材料中的异常值，从而发现具有特殊性能的材料，例如超硬响应。此外，检查编码和解码晶体结构之间的差异提供了对硬度的晶体化学起源的基本见解。所提出的方法最终是可推广的，能够设计出具有稀有和意外物理性质的其他异常值材料。
