aiqbench analysis
This study addresses a critical bottleneck in materials science by developing a robust machine learning framework specifically designed to generalize predictions for half-Heusler thermoelectric compounds. By optimizing feature selection and employing advanced splitting strategies, the approach significantly reduces prediction error while identifying key physical descriptors like dopant concentration and heat of vaporization. The work demonstrates how data-driven methods can effectively screen millions of chemical combinations to accelerate the discovery of high-performance materials without relying on exhaustive experimental testing.
A Generalizable Machine Learning Framework for Half-Heusler Thermoelectrics
arXiv:2602.01149v2 Announce Type: replace-cross Abstract: Machine learning (ML) has emerged as a powerful approach for accelerating the discovery of thermoelectric (TE) materials, yet many models suffer from limited generalizability. Here we present a robust ML framework for predicting the thermoelectric figure of merit (zT) in half-Heusler (hH) compounds, emphasizing prediction of previously unseen compositions. A principal component analysis (PCA)-based train/test splitting strategy is introduced to generate representative partitions of chemical space. Bayesian hyperparameter optimization is combined with correlation-based k-best feature selection for Random Forest, XGBoost, and Neural Network models, together with the interpretable SISSO symbolic-regression method. Relative to the full set of 118 input features, the optimized feature subsets reduce the test RMSE by 16-27%. SHAP and SISSO analyses identify temperature, A-site dopant concentration, and A-site heat of vaporization as the most important descriptors of zT. The framework is validated through prediction of previously unexplored compositions, recovery of literature-reported optimal zT values for established hH systems, and first-principles calculations for the new compounds CeCoBi and CeIrBi, which exhibit favorable electronic transport properties. The framework is further applied to high-throughput screening of the doped hH chemical space, covering about 2.46 million elemental substitution combinations across 631 thermodynamically screened parent matrices under stability constraints. This screening yields a concise set of promising candidates for future study. Overall, the work establishes a generalizable workflow for reliable data-driven thermoelectric materials discovery.
Abstract:Machine learning (ML) has emerged as a powerful approach for accelerating the discovery of thermoelectric (TE) materials, yet many models suffer from limited generalizability. Here we present a robust ML framework for predicting the thermoelectric figure of merit (zT) in half-Heusler (hH) compounds, emphasizing prediction of previously unseen compositions. A principal component analysis (PCA)-based train/test splitting strategy is introduced to generate representative partitions of chemical space. Bayesian hyperparameter optimization is combined with correlation-based k-best feature selection for Random Forest, XGBoost, and Neural Network models, together with the interpretable SISSO symbolic-regression method. Relative to the full set of 118 input features, the optimized feature subsets reduce the test RMSE by 16-27%. SHAP and SISSO analyses identify temperature, A-site dopant concentration, and A-site heat of vaporization as the most important descriptors of zT. The framework is validated through prediction of previously unexplored compositions, recovery of literature-reported optimal zT values for established hH systems, and first-principles calculations for the new compounds CeCoBi and CeIrBi, which exhibit favorable electronic transport properties. The framework is further applied to high-throughput screening of the doped hH chemical space, covering about 2.46 million elemental substitution combinations across 631 thermodynamically screened parent matrices under stability constraints. This screening yields a concise set of promising candidates for future study. Overall, the work establishes a generalizable workflow for reliable data-driven thermoelectric materials discovery.
Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)
arXiv:2602.01149 [cond-mat.mtrl-sci]
(or arXiv:2602.01149v2 [cond-mat.mtrl-sci] for this version)
https://doi.org/10.48550/arXiv.2602.01149 Focus to learn more arXiv-issued DOI via DataCite
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