GREX (Generative Replica-Exchange)

The systems studied are: Double-well, Ala2, Chignolin, and BPTI

Installation

1) Create Conda environment

An environment.yml file is provided in the project root. Run:

conda env create -f environment.yml
conda activate grex

2) Dependencies

The environment.yml already includes the following dependencies (including pip-installed packages):

• einops
• pytorch
• numpy
• bgflow
• OpenMM
• bgmol
• nflows
• allegro (for Graph Neural Networks)
• nequip (for Graph Neural Networks)
• matplotlib

3) For GPU users (optional)

If you need a CUDA-enabled PyTorch build, create the environment first, then install the matching version from the official PyTorch guide.