Author

Xian-Qi Deng

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Book Open access Aug 2026

Geometry-Preserving Supervised Biological Sequence Design

A geometry-preserving variational autoencoder framework, called PrIVAE, which learns latent sequence embeddings that respect the geometry of their property space, and model the property space as a high-dimensional manifold that can be locally approximated by a nearest neighbor graph.

Elham Sadeghi, I-Hsin Lin, Xian-Qi Deng et al. · Proceedings of the 32nd ACM... · 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. · ACS Organic & Inorganic... · 0 citations