[RIXS Spectra Using Geometric Algebra Graph Neural Networks]

Requirement and Conda Environment

conda create -n mvn python=3.10 -c conda-forge -y
conda activate mvn
conda install -c conda-forge -y numpy=2.2.5 scipy scikit-learn joblib matplotlib h5py=3.15.1 pyyaml rdkit pip
pip install torch==2.6.0 torchvision==0.21.0 torchaudio==2.6.0 --index-url https://download.pytorch.org/whl/cpu
pip install torch_geometric
pip install torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.6.0+cpu.html
pip install wandb

Use following commands to set up the folder.

cd lib/engineer/
pip install -e .
cd ../../mvn

Code Organization

• mvn/: contains the core code snippets.
  • algebra/: contains the Clifford Algebra implementation.
  • configs/: contains the configuration files.
  • data/: contains necessary (simplicial) data modules.
  • models/: contains model and layer implementations.
• engineer/: contains the training and evaluation scripts.
• lib/ contains commands and set up

Datasets and Experiments

Datasets

Run mkdir ./datasets/ to generate a folder for storing datasets of experiments

NBody

Download / Generate nbody datasets and move to ./datasets/

Experiments

This implementation uses conda environment, change the path of miniconda/ in activate.sh to your local miniconda/ path and run sh ../activate.sh.

Instruction to run sweep_local for MVN on pNBody simulation task

• Clifford_EGNN: sweep_local configs/rixs_clifford_egnn.yaml