Accelerating Multi-Objective Collaborative Optimization of Doped Thermoelectric Materials via Artificial Intelligence

• URL: http://arxiv.org/abs/2504.08258v1
• Date: Fri, 11 Apr 2025 05:10:18 GMT
• Title: Accelerating Multi-Objective Collaborative Optimization of Doped Thermoelectric Materials via Artificial Intelligence
• Authors: Yuxuan Zeng, Wenhao Xie, Wei Cao, Tan Peng, Yue Hou, Ziyu Wang, Jing Shi,
• Abstract summary: thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions.<n>In this work, we present a deep learning model capable of accurately predicting thermoelectric properties of doped materials directly from their chemical formulas.
• Score: 9.134276743542523
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: 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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