Hierarchy-Boosted Funnel Learning for Identifying Semiconductors with Ultralow Lattice Thermal Conductivity
This work addresses the problem of costly material property prediction for researchers in materials science, offering an incremental improvement in data efficiency.
The authors tackled the challenge of predicting ultralow lattice thermal conductivity in semiconductors despite scarce labeled data, achieving efficient predictions by training on only a few hundred materials and identifying new candidates for thermoelectric applications.
Data-driven machine learning (ML) has demonstrated tremendous potential in material property predictions. However, the scarcity of materials data with costly property labels in the vast chemical space presents a significant challenge for ML in efficiently predicting properties and uncovering structure-property relationships. Here, we propose a novel hierarchy-boosted funnel learning (HiBoFL) framework, which is successfully applied to identify semiconductors with ultralow lattice thermal conductivity ($κ_\mathrm{L}$). By training on only a few hundred materials targeted by unsupervised learning from a pool of hundreds of thousands, we achieve efficient and interpretable supervised predictions of ultralow $κ_\mathrm{L}$, thereby circumventing large-scale brute-force \textit{ab initio} calculations without clear objectives. As a result, we provide a list of candidates with ultralow $κ_\mathrm{L}$ for potential thermoelectric applications and discover a new factor that significantly influences structural anharmonicity. This HiBoFL framework offers a novel practical pathway for accelerating the discovery of functional materials.