Author

Yang Huang

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#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

Preprint Sep 2026

Fourier Neural Operators for Composition-Driven Crystal Structure Discovery

A Fourier Neural Operator-based crystal-field solver that maps a prescribed chemical formula and lattice parameters to periodic number-density and electron-density fields and a coupled generation-solving framework in which a conditional variational autoencoder generates diverse candidate lattice parameters in a low-dim...

Zhi-Jie Yu, Jing-Yu Li, Yang Huang et al. · 0 citations