# Spin-Adapted Neural Network Wavefunctions in Real Space

arXiv: https://arxiv.org/abs/2511.01671 · HTML: https://mlsanity.com/paper/2511.01671/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 13 of its 55 references that are in the map.
- First posted on arXiv 3 Nov 2025.

## Builds on (most cited first, 13 of 13)

- [Optimizing Neural Networks with Kronecker-factored Approximate Curvature](https://mlsanity.com/paper/1503.05671/) (2015)
- [Large Batch Optimization for Deep Learning: Training BERT in 76 minutes](https://mlsanity.com/paper/1904.00962/) (2019)
- [Ab-Initio Solution of the Many-Electron Schr"odinger Equation with Deep Neural Networks](https://mlsanity.com/paper/1909.02487/) (2019)
- [A Self-Attention Ansatz for Ab-initio Quantum Chemistry](https://mlsanity.com/paper/2211.13672/) (2022)
- [Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions](https://mlsanity.com/paper/2110.05064/) (2021)
- [A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctions](https://mlsanity.com/paper/2401.10190/) (2024)
- [Electronic excited states in deep variational Monte Carlo](https://mlsanity.com/paper/2203.09472/) (2022)
- [Accurate Computation of Quantum Excited States with Neural Networks](https://mlsanity.com/paper/2308.16848/) (2023)
- [An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking](https://mlsanity.com/paper/2506.19960/) (2025)
- [Neural Wave Functions for Superfluids](https://mlsanity.com/paper/2305.06989/) (2023)
- [Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schr"odinger Equation](https://mlsanity.com/paper/2307.07050/) (2023)
- [Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems](https://mlsanity.com/paper/2504.06087/) (2025)
- [Ab-initio variational wave functions for the time-dependent many-electron Schr"odinger equation](https://mlsanity.com/paper/2403.07447/) (2024)

## Built on by (most cited first, 2 of 2)

- [Revisiting the Broken Symmetry Phase of Solid Hydrogen: A Neural Network Variational Monte Carlo Study](https://mlsanity.com/paper/2512.17703/) (2025)
- [NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo](https://mlsanity.com/paper/2610.12985/) (2026)

## Abstract (arXiv)

Spin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method (SAAM), a general procedure that enforces exact total spin symmetry for antisymmetric many-electron wavefunctions in real space. In the context of neural network-based quantum Monte Carlo (NNQMC), SAAM leverages the expressiveness of deep neural networks to capture electron correlation while enforcing exact spin adaptation via group representation theory. This framework provides a principled route to embed physical priors into otherwise black-box neural network wavefunctions, yielding a compact representation of correlated system with neural network orbitals. Compared with existing treatments of spin in NNQMC, SAAM is more accurate and efficient, achieving exact spin purity without any additional tunable hyperparameters. To demonstrate its effectiveness, we apply SAAM to study the spin ladder of iron-sulfur clusters, a long-standing challenge for many-body methods due to their dense spectrum of nearly degenerate spin states. Our results reveal accurate resolution of low-lying spin states and spin gaps in [Fe2S2] and [Fe4S4] clusters, offering new insights into their electronic structures. In sum, these findings establish SAAM as a robust, hyperparameter-free standard for spin-adapted NNQMC, particularly for strongly correlated systems.