Author

Zi-Yang Hu

2 papers indexed here

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Preprint Oct 2026

Accurate Molecular Property Regression Using Simple Fusion of Complementary Classical and Graph Predictors

A chemistry-guided classical branch from Morgan fingerprints, RDKit molecular descriptors, and conformer-derived geometric features selected to provide complementary views of molecular structure is constructed, showing that accurate and transferable molecular property regression does not necessarily require a complex j...

Fei Yu, Jie Liu, Guan-Hua Chen et al. · 0 citations

#machine learning Preprint Oct 2026

PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians

Nonadiabatic molecular dynamics provides mechanistic insight into light-driven processes and informs the design of molecules and materials for solar energy conversion, photocatalysis and photo switching. Accurately describing these processes requires a representation that respects electronic symmetry and consistently r...

Rong-Zhi Gao, Shu-Guang Chen, Yang Zhou et al. · 0 citations