# Variational Monte Carlo on a Budget -- Fine-tuning pre-trained Neural Wavefunctions

arXiv: https://arxiv.org/abs/2307.09337 · HTML: https://mlsanity.com/paper/2307.09337/

## Key facts

- Cited by 9 papers in the map (data through 14 Oct 2026).
- Builds on 20 of its 41 references that are in the map.
- First posted on arXiv 15 Jul 2023.

## Builds on (most cited first, 20 of 20)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Optimizing Neural Networks with Kronecker-factored Approximate Curvature](https://mlsanity.com/paper/1503.05671/) (2015)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Ab-Initio Solution of the Many-Electron Schr"odinger Equation with Deep Neural Networks](https://mlsanity.com/paper/1909.02487/) (2019)
- [e3nn: Euclidean Neural Networks](https://mlsanity.com/paper/2207.09453/) (2022)
- [SE(3)-equivariant prediction of molecular wavefunctions and electronic densities](https://mlsanity.com/paper/2106.02347/) (2021)
- [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)
- [Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size](https://mlsanity.com/paper/2304.10061/) (2023)
- [Better, Faster Fermionic Neural Networks](https://mlsanity.com/paper/2011.07125/) (2020)
- [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)
- [Discovering Quantum Phase Transitions with Fermionic Neural Networks](https://mlsanity.com/paper/2202.05183/) (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)
- [A deep neural network for molecular wave functions in quasi-atomic minimal basis representation](https://mlsanity.com/paper/2005.06979/) (2020)
- [Towards a Foundation Model for Neural Network Wavefunctions](https://mlsanity.com/paper/2303.09949/) (2023)

## Built on by (most cited first, 9 of 9)

- [An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking](https://mlsanity.com/paper/2506.19960/) (2025)
- [Neural Pfaffians: Solving Many Many-Electron Schr"odinger Equations](https://mlsanity.com/paper/2405.14762/) (2024)
- [Transferable Neural Wavefunctions for Solids](https://mlsanity.com/paper/2405.07599/) (2024)
- [On Representing Electronic Wave Functions with Sign Equivariant Neural Networks](https://mlsanity.com/paper/2403.05249/) (2024)
- [Benchmarking Simulacra AI's Quantum Accurate Synthetic Data Generation for Chemical Sciences](https://mlsanity.com/paper/2511.07433/) (2025)
- [Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State](https://mlsanity.com/paper/2603.14515/) (2026)
- [Enabling ab initio geometry optimization of strongly correlated systems with transferable deep quantum Monte Carlo](https://mlsanity.com/paper/2603.25381/) (2026)
- [Is Variational Monte Carlo Robust? Sharp Moment Thresholds and Heavy-tailed Stochastic Optimization](https://mlsanity.com/paper/2606.26009/) (2026)
- [NucleoNet: A Nuclear-Aware Determinant Ansatz for Multi-Geometry Neural Variational Monte Carlo](https://mlsanity.com/paper/2610.12985/) (2026)

## Abstract (arXiv)

Obtaining accurate solutions to the Schr"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy, but only at large computational cost. Whereas in many domains models are trained once and subsequently applied for inference, accurate DL-VMC so far requires a full optimization for every new problem instance, consuming thousands of GPUhs even for small molecules. We instead propose a DL-VMC model which has been pre-trained using self-supervised wavefunction optimization on a large and chemically diverse set of molecules. Applying this model to new molecules without any optimization, yields wavefunctions and absolute energies that outperform established methods such as CCSD(T)-2Z. To obtain accurate relative energies, only few fine-tuning steps of this base model are required. We accomplish this with a fully end-to-end machine-learned model, consisting of an improved geometry embedding architecture and an existing SE(3)-equivariant model to represent molecular orbitals. Combining this architecture with continuous sampling of geometries, we improve zero-shot accuracy by two orders of magnitude compared to the state of the art. We extensively evaluate the accuracy, scalability and limitations of our base model on a wide variety of test systems.