# A Generalizable Machine Learning Framework for Half-Heusler Thermoelectrics

arXiv: https://arxiv.org/abs/2602.01149 · HTML: https://mlsanity.com/paper/2602.01149/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 4 of its 62 references that are in the map.
- First posted on arXiv 1 Feb 2026.

## Builds on (most cited first, 4 of 4)

- [A Unified Approach to Interpreting Model Predictions](https://mlsanity.com/paper/1705.07874/) (2017)
- [XGBoost: A Scalable Tree Boosting System](https://mlsanity.com/paper/1603.02754/) (2016)
- [SpinalNet: Deep Neural Network with Gradual Input](https://mlsanity.com/paper/2007.03347/) (2020)
- [When Ensembling Smaller Models is More Efficient than Single Large Models](https://mlsanity.com/paper/2005.00570/) (2020)

## Abstract (arXiv)

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.