Papers › Accelerating Multi-Objective Collaborative Optimization of Doped Thermoelectric...
Accelerating Multi-Objective Collaborative Optimization of Doped Thermoelectric Materials via Artificial Intelligence
Yuxuan Zeng, Wenhao Xie, Wei Cao, Tan Peng, Yue Hou, Ziyu Wang, Jing Shi
The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In this work, we present a deep learning model capable of accurately predicting thermoelectric properties of doped materials directly from their chemical formulas, achieving state-of-the-art performance. To enhance interpretability, we further incorporate sensitivity analysis techniques to elucidate how physical descriptors affect the thermoelectric figure of merit (zT). Moreover, we establish a coupled framework that integrates a surrogate model with a multi-objective genetic algorithm to efficiently explore the vast compositional space for high-performance candidates. Experimental validation confirms the discovery of a novel thermoelectric material with superior zT values in the medium-temperature regime.
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