dorsal/arxiv
View SchemaBeyond Predicted ZT: Machine Learning Strategies for the Experimental Discovery of Thermoelectric Materials
| Authors | Shoeb Athar, Philippe Jund |
|---|---|
| Categories | |
| ArXiv ID | 2601.06571vv1 |
| URL | https://arxiv.org/abs/2601.06571 |
| License | http://creativecommons.org/licenses/by-nc-sa/4.0/ |
Abstract
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning (ML) has accelerated the design of thermoelectric (TE) materials, yet a persistent "gap" remains between high-accuracy computational predictions and their successful experimental validation. While ML models frequently report impressive test scores (R^2 values of 0.90-0.98) for complex TE properties (zT, power factor, and electrical/thermal conductivity), only a handful of these predictions have culminated in the experimental discovery of new high-zT materials. In this review, we identify and discuss that the primary obstacles are poor model generalizability-stemming from the "small-data" problem, sampling biases in cross-validation, and inadequate structural representation-alongside the critical challenge of thermodynamic phase stability. Moreover, we argue that standard randomized validation often overestimates model performance by ignoring "hidden hierarchies" and clustering within chemical families. Finally, to bridge this gap between ML-predictions and experimental realization, we advocate for advanced validation strategies like PCA-based sampling and a synergetic active learning loop that integrates ML "fast filters" for stability (e.g., GNoME) with high-throughput combinatorial thin-film synthesis to rapidly map stable, high-zT compositional spaces.
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"abstract": "The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning (ML) has accelerated the design of thermoelectric (TE) materials, yet a persistent \"gap\" remains between high-accuracy computational predictions and their successful experimental validation. While ML models frequently report impressive test scores (R^2 values of 0.90-0.98) for complex TE properties (zT, power factor, and electrical/thermal conductivity), only a handful of these predictions have culminated in the experimental discovery of new high-zT materials. In this review, we identify and discuss that the primary obstacles are poor model generalizability-stemming from the \"small-data\" problem, sampling biases in cross-validation, and inadequate structural representation-alongside the critical challenge of thermodynamic phase stability. Moreover, we argue that standard randomized validation often overestimates model performance by ignoring \"hidden hierarchies\" and clustering within chemical families. Finally, to bridge this gap between ML-predictions and experimental realization, we advocate for advanced validation strategies like PCA-based sampling and a synergetic active learning loop that integrates ML \"fast filters\" for stability (e.g., GNoME) with high-throughput combinatorial thin-film synthesis to rapidly map stable, high-zT compositional spaces.",
"arxiv_id": "2601.06571",
"authors": [
"Shoeb Athar",
"Philippe Jund"
],
"categories": [
"cond-mat.mtrl-sci"
],
"license": "http://creativecommons.org/licenses/by-nc-sa/4.0/",
"title": "Beyond Predicted ZT: Machine Learning Strategies for the Experimental Discovery of Thermoelectric Materials",
"url": "https://arxiv.org/abs/2601.06571",
"version": "v1"
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