Author

Yu-Zhi Liu

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Preprint Oct 2026

Learning Electron Density with Virtual Atoms for Transferable Atomistic Representations

Electron density is a fundamental quantity of electronic structure, yet most machine learning density models treat it solely as a reconstruction target and are developed separately from machine learning interatomic potentials. Here, we introduce a virtual-atom formulation within the DPA3 framework, in which density que...

Yu-Zhi Liu, Xinzijian Liu, Cheng-Qian Zhang et al. · 0 citations

#machine learning Preprint Oct 2026

NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo

Neural-network variational Monte Carlo provides an accurate route to solving the electronic Schr\"odinger equation, but many neural wavefunctions are optimized for a single nuclear geometry, requiring separate calculations to map out a potential energy surface. We introduce NucleoNet, a nuclear-aware determinant ansatz...

Qiao-You Gao, Yang Huang, En-Ze Hou et al. · 0 citations