Author

Zhuo-Tao Jin

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Preprint Sep 2026

RS-CIDER: A non-local machine learning model for approximating screened hybrid functionals

RS-CIDER is presented, a machine-learned non-local exchange functional that approximates the short-range Hartree-Fock exchange term in HSE06 by explicitly fitting both ground-state energies and single-particle energy levels and is established as an efficient self-consistent machine-learned surrogate for HSE06.

Zhuo-Tao Jin, M. S. Abdallah, Boris Kozinsky et al. · 0 citations

Preprint Aug 2026

DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion

DynaCrys, a generative model for crystals in which the space group co-evolves with Wyckoff occupations and elements through a coupled symbolic diffusion process, achieves best-in-class performance in symmetry-aware discovery of stable, unique, and novel crystals, both overall and under the additional requirement of non...

Zhuo-Tao Jin, Xiao-Yu Wang, Nicholas Brawand et al. · 1 citation

Preprint Aug 2026

Machine-learned exchange-correlation functionals for molecules, solids, and reactive surfaces

The application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learning with explicitly non-local physically informed descriptors and introduce an exchange-correlation functional (CIDER26SS) framework regulari...

M. S. Abdallah, Zhuo-Tao Jin, Boris Kozinsky et al. · 1 citation · ⚡1