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cond-mat.mtrl-sci2026
Quantum spectral thermodynamics and active learning enable million-scale exploration of high-entropy ceramics
Jie Sun, Yiheng Shen
Understanding phase stability and navigating vast compositional spaces in multicomponent solids remain central challenges in solid-state chemistry. Here, we develop a quantum spect…
cond-mat.mtrl-sci2026
What drives performance in molecular MPNNs? An operator-level factorial benchmark
Panyu Jiao, Shuizhou Chen, Yiheng Shen +3
Message-passing neural networks (MPNNs) are widely used for molecular property prediction, but their deployment as monolithic architectures makes it difficult to identify how speci…
cond-mat.mtrl-sci2025
Sliding and superlubric moiré twisting ferroelectric transition in HfO2
Jie Sun, Yiheng Shen, Tengfei Cao +1
Despite progress in HfO2 thin-film ferroelectrics, issues like high coercive fields persist, and the dynamics of twisted ferroelectricity remain largely unexplored. Here, we explor…