# Waveflow: boundary-conditioned normalizing flows applied to fermionic wavefunctions

arXiv: https://arxiv.org/abs/2211.14839 · HTML: https://mlsanity.com/paper/2211.14839/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 19 of its 58 references that are in the map.
- First posted on arXiv 27 Nov 2022.

## Builds on (most cited first, 19 of 19)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Density estimation using Real NVP](https://mlsanity.com/paper/1605.08803/) (2016)
- [Glow: Generative Flow with Invertible 1x1 Convolutions](https://mlsanity.com/paper/1807.03039/) (2018)
- [Normalizing Flows for Probabilistic Modeling and Inference](https://mlsanity.com/paper/1912.02762/) (2019)
- [NICE: Non-linear Independent Components Estimation](https://mlsanity.com/paper/1410.8516/) (2014)
- [Masked Autoregressive Flow for Density Estimation](https://mlsanity.com/paper/1705.07057/) (2017)
- [Improving Variational Inference with Inverse Autoregressive Flow](https://mlsanity.com/paper/1606.04934/) (2016)
- [Neural Spline Flows](https://mlsanity.com/paper/1906.04032/) (2019)
- [MADE: Masked Autoencoder for Distribution Estimation](https://mlsanity.com/paper/1502.03509/) (2015)
- [Flow++: Improving Flow-Based Generative Models with Variational Dequantization and Architecture Design](https://mlsanity.com/paper/1902.00275/) (2019)
- [Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities](https://mlsanity.com/paper/2006.02425/) (2020)
- [Neural Autoregressive Flows](https://mlsanity.com/paper/1804.00779/) (2018)
- [Deep neural network solution of the electronic Schr"odinger equation](https://mlsanity.com/paper/1909.08423/) (2019)
- [Deep autoregressive models for the efficient variational simulation of many-body quantum systems](https://mlsanity.com/paper/1902.04057/) (2019)
- [Smooth Normalizing Flows](https://mlsanity.com/paper/2110.00351/) (2021)
- [Deep Learning for Computational Chemistry](https://mlsanity.com/paper/1701.04503/) (2017)
- [Ab-initio quantum chemistry with neural-network wavefunctions](https://mlsanity.com/paper/2208.12590/) (2022)
- [Ab-initio study of interacting fermions at finite temperature with neural canonical transformation](https://mlsanity.com/paper/2105.08644/) (2021)

## Built on by (most cited first, 1 of 1)

- [Sorting Out Quantum Monte Carlo](https://mlsanity.com/paper/2311.05598/) (2023)

## Abstract (arXiv)

An efficient and expressive wavefunction ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wavefunction ans"atze, this construction can result in limited expressiveness when the targeted wavefunction is highly complex. In this work, we introduce Waveflow, an innovative framework for learning many-body fermionic wavefunctions using boundary-conditioned normalizing flows. Instead of relying on Slater determinants, Waveflow imposes antisymmetry by defining the fundamental domain of the wavefunction and applying necessary boundary conditions. A key challenge in using normalizing flows for this purpose is addressing the topological mismatch between the prior and target distributions. We propose using O-spline priors and I-spline bijections to handle this mismatch, which allows for flexibility in the node number of the distribution while automatically maintaining its square-normalization property. We apply Waveflow to a one-dimensional many-electron system, where we variationally minimize the system's energy using variational quantum Monte Carlo (VQMC). Our experiments demonstrate that Waveflow can effectively resolve topological mismatches and faithfully learn the ground-state wavefunction.