Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations

Reference implementation of Neural Pfaffians from

Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations
by Nicholas Gao, Stephan Günnemann
published as Oral at NeurIPS 2024.

Installation

1. Install uv:

   curl -LsSf https://astral.sh/uv/install.sh | sh

2. Create a virtual environment and install dependencies

   uv sync
   source .venv/bin/activate

Running the code

We encourage the use of seml to manage all experiments, but we also supply commands to run the experiments directly. With seml:

seml n2_ablation add configs/seml/train_n2.yaml start

Without seml:

neural_pfaffian with configs/systems/n2.yaml

Contact

Please contact [email protected] if you have any questions.

Cite

Please cite our paper if you use our method or code in your own works:

@inproceedings{gao_pfaffian_2024,
    title = {Neural Pfaffians: Solving Many Many-Electron Schr\"odinger Equations},
    author = {Gao, Nicholas and G{\"u}nnemann, Stephan},
    booktitle = {Neural Information Processing Systems (NeurIPS)},
    year = {2024}
}