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Xian-Qi Deng

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Book Open access Aug 2026

Geometry-Preserving Supervised Biological Sequence Design

Design of functional biological sequences such as DNA, RNA and peptides has wide-ranging applications in nanomaterials, bio-sensing and medicine. One common challenge across applications is the need to optimize complex high-dimensional properties such as target emission spectra of DNA-mediated fluorescent nanoclusters,...

Elham Sadeghi, I-Hsin Lin, Xian-Qi Deng et al. · 0 citations
#graph neural networks Open access Sep 2026

GNN- ω PBE: Range-Separation Parameters Learned from Three-Dimensional Structures

Range-separated hybrid (RSH) functionals improve density functional theory (DFT) for modeling organic semiconducting molecules by reducing self-interaction and delocalization errors, but their accuracy depends critically on the range-separation parameter (ω). Although our previously developed ML-ωPBE functional gener...

Xi Cheng, Si-Qi Chen, Xian-Qi Deng et al. · 0 citations

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