Hierarchical inference separates superconducting feasibility from critical-temperature optimization
Phys. Rev. Materials 10, 084801 – Published 25 August, 2026
DOI: https://doi.org/10.1103/bg57-bjdk
Abstract
Machine-learning models in physical sciences often assume that complex emergent properties can be predicted using a single homogeneous inference task. However, many physical phenomena are intrinsically conditional, involving distinct processes governing phase feasibility and physical-property optimization. Here we show that superconductivity prediction is more naturally formulated as a hierarchical inference problem in which superconducting feasibility and critical-temperature optimization are represented by a shared descriptor space with task-dependent reweighting. Using a balanced dataset of more than 26 000 inorganic materials comprising both superconductors and nonsuperconductors, we demonstrate that superconducting feasibility is primarily controlled by an electronic–compositional backbone, whereas achievable depends on additional structural and magnetic/orbital effects. Guided by this decomposition, we construct a physics-aligned hierarchical learning framework that first predicts superconducting feasibility using the electronic–compositional backbone and subsequently predicts using an expanded descriptor set. Feature clustering and Shapley additive explanation-based attribution further show that the electronic–compositional backbone provides a minimal dominant representation of feasibility, while additional descriptor groups modulate achievable through constraint and context-dependent effects. The two-stage framework reduces end-to-end prediction error by explicitly accounting for the conditional nature of superconductivity. These results establish superconductivity prediction as a hierarchically structured problem and provide a physically interpretable bridge between data-driven discovery and first-principles modeling, defining a sequential design principle for superconductor discovery. More broadly, the results show that physically interpretable machine-learning behavior can emerge from hierarchical organization and conditional reweighting within descriptor space rather than from increasingly complex model architectures.