HTSC-2025: A benchmark dataset of ambient-pressure high-temperature superconductors for AI-driven critical temperature prediction

Abstract The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting transition temperatures using artificial intelligence (AI) has gained popularity, with most of these tools claiming to achieve remarkable accuracy. However, the lack of widely accepted benchmark datasets in this field has severely hindered fair comparisons between different AI algorithms and impeded further advancement of these methods. In this work, we present HTSC-2025, an ambient-pressure high-temperature superconducting benchmark dataset. This comprehensive compilation encompasses theoretically predicted superconducting materials discovered by theoretical physicists from 2023 to 2025 based on BCS superconductivity theory, including the renowned X 2 Y H 6 system, perovskite MX H 3 system, M 3 X H 8 system, cage-like BCN-doped metal atomic systems derived from LaH 10 structural evolution, and two-dimensional honeycomb-structured systems evolving from MgB 2 . In addition, we note a range of approaches inspired by physical intuition for designing high-temperature superconductors, such as hole doping, the introduction of light elements to form strong covalent bonds, and the tuning of spin–orbit coupling. The dataset presented in this paper is openly available at ScienceDB . The HTSC-2025 benchmark has been open-sourced on Hugging Face at https://huggingface.co/datasets/xiao-qi/HTSC-2025 and will be continuously updated, while the Electronic Laboratory for Material Science platform is available at https://in.iphy.ac.cn/eln/link.html#/124/V2s4 .