Artificial Intelligence Guided Thermoelectric Materials Design and Discovery

Abstract

Materials discovery from the infinite earth repository is a major bottleneck for revolutionary technological progress. This labor-intensive and time-consuming process hinders the discovery of new materials. Although machine learning techniques show an excellent capability for speeding up materials discovery, obtaining effective material feature representations is still challenging, and making a precise prediction of the material properties is still tricky. This work focuses on developing an automatic material design and discovery framework enabled by data-driven artificial intelligence (AI) models. Multiple types of material descriptors are first developed to promote the representation and encoding of the materials' uniqueness, resulting in improved performance for different molecular properties predictions. The material's thermoelectric (TE) properties prediction is then utilized as a baseline to demonstrate the investigation logistic. The proposed framework achieves more than 90% accuracy for predicting materials' TE properties. Furthermore, the developed AI models identify 6 promising p-type TE materials and 8 promising n-type TE materials. The prediction results are evaluated by density functional theory calculations and agree with the material's TE property provided by experimental results. The proposed framework is expected to accelerate the design and discovery of the new functional materials.

Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance

“…33,39,340 Lately, machine learning has demonstrated its potential for screening materials which possess the aforementioned structural descriptors, thus accelerating the discovery of new materials with potential high thermoelectric performance. 414–419 The incorporation of information pertaining to the previously mentioned local phenomena as a descriptor into machine learning can play a crucial role in the advancement of thermal insulators or in the field of thermoelectrics.…”