# A Score-Based Model for Learning Neural Wavefunctions

arXiv: https://arxiv.org/abs/2305.16540 · HTML: https://mlsanity.com/paper/2305.16540/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 30 of its 47 references that are in the map.
- First posted on arXiv 25 May 2023.

## Builds on (most cited first, 30 of 30)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Deep Unsupervised Learning using Nonequilibrium Thermodynamics](https://mlsanity.com/paper/1503.03585/) (2015)
- [PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation](https://mlsanity.com/paper/1612.00593/) (2016)
- [Generative Modeling by Estimating Gradients of the Data Distribution](https://mlsanity.com/paper/1907.05600/) (2019)
- [Auto-Encoding Variational Bayes](https://mlsanity.com/paper/1312.6114/) (2013)
- [Categorical Reparameterization with Gumbel-Softmax](https://mlsanity.com/paper/1611.01144/) (2016)
- [Large Scale GAN Training for High Fidelity Natural Image Synthesis](https://mlsanity.com/paper/1809.11096/) (2018)
- [Deep Sets](https://mlsanity.com/paper/1703.06114/) (2017)
- [Optimizing Neural Networks with Kronecker-factored Approximate Curvature](https://mlsanity.com/paper/1503.05671/) (2015)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [Ab-Initio Solution of the Many-Electron Schr"odinger Equation with Deep Neural Networks](https://mlsanity.com/paper/1909.02487/) (2019)
- [Spherical Message Passing for 3D Graph Networks](https://mlsanity.com/paper/2102.05013/) (2021)
- [Deep neural network solution of the electronic Schr"odinger equation](https://mlsanity.com/paper/1909.08423/) (2019)
- [Periodic Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2209.11807/) (2022)
- [ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs](https://mlsanity.com/paper/2206.08515/) (2022)
- [Efficient Learning of Generative Models via Finite-Difference Score Matching](https://mlsanity.com/paper/2007.03317/) (2020)
- [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)
- [Ab-initio quantum chemistry with neural-network wavefunctions](https://mlsanity.com/paper/2208.12590/) (2022)
- [Generalizing Neural Wave Functions](https://mlsanity.com/paper/2302.04168/) (2023)
- [Gold-standard solutions to the Schr"odinger equation using deep learning: How much physics do we need?](https://mlsanity.com/paper/2205.09438/) (2022)
- [Solving the electronic Schr"odinger equation for multiple nuclear geometries with weight-sharing deep neural networks](https://mlsanity.com/paper/2105.08351/) (2021)
- [Electronic excited states in deep variational Monte Carlo](https://mlsanity.com/paper/2203.09472/) (2022)
- [Sampling-free Inference for Ab-Initio Potential Energy Surface Networks](https://mlsanity.com/paper/2205.14962/) (2022)
- [Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation](https://mlsanity.com/paper/2112.03491/) (2021)
- [Learning ground states of quantum Hamiltonians with graph networks](https://mlsanity.com/paper/2110.06390/) (2021)
- [Lattice Convolutional Networks for Learning Ground States of Quantum Many-Body Systems](https://mlsanity.com/paper/2206.07370/) (2022)
- [Towards a Foundation Model for Neural Network Wavefunctions](https://mlsanity.com/paper/2303.09949/) (2023)

## Abstract (arXiv)

Quantum Monte Carlo coupled with neural network wavefunctions has shown success in computing ground states of quantum many-body systems. Existing optimization approaches compute the energy by sampling local energy from an explicit probability distribution given by the wavefunction. In this work, we provide a new optimization framework for obtaining properties of quantum many-body ground states using score-based neural networks. Our new framework does not require explicit probability distribution and performs the sampling via Langevin dynamics. Our method is based on the key observation that the local energy is directly related to scores, defined as the gradient of the logarithmic wavefunction. Inspired by the score matching and diffusion Monte Carlo methods, we derive a weighted score matching objective to guide our score-based models to converge correctly to ground states. We first evaluate our approach with experiments on quantum harmonic traps, and results show that it can accurately learn ground states of atomic systems. By implicitly modeling high-dimensional data distributions, our work paves the way toward a more efficient representation of quantum systems.