Hierarchy-boosted funnel learning for identifying semiconductors with ultralow lattice thermal conductivity

Abstract

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_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_L, thereby circumventing large-scale brute-force ab initio calculations without clear objectives. As a result, we provide a list of candidates with ultralow κ_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.