Preprint
Aug 2026
Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry
Neural-network quantum states (NNQSs) can represent many-electron wave functions without explicitly enumerating the determinant space, but their accuracy depends jointly on model size and variational-optimization effort. Here we characterize this dependence for a physics-conditioned autoregressive NNQS trained separate...
Chen Yu, Han-Lin Kong, Jia-Nan Wei et al.
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