Author

Hui-Fang Li

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Aug 2026

ReB18-: a sandwich-structured magic cluster with dual aromaticity.

Transition metal-doped boron clusters have attracted significant attention due to their unique bonding patterns and promising applications in catalysis and spintronics, yet medium-sized systems remain underexplored. Here, density functional theory (DFT) calculations are performed to investigate the geometric and electr...

Keyi Chen, Hui-Fang Li, Jia-Mei Zhang et al. · Physical Chemistry, Chemical... · 0 citations

#graph neural networks Sep 2026

Data-efficient exploration of atomic clusters via uncertainty quantification on complex potential energy surfaces.

This study developed and evaluated three different UQ frameworks based on advanced UQ methods and integrated with graph neural networks: Bayesian Neural Networks, Evidence Neural Networks, and Monte Carlo Dropout, and shows that ENN effectively reflects data adequacy, while MCD exhibits excellent robustness.

Zi-Xin Wen, Kai-Le Jiang, Hui-Fang Li et al. · Journal of Chemical Physics · 0 citations