This repository contains the experiment codes for paper "A General Formulation of Many-Body MPNN and Its Mixing Power". We open-source our ManyBodyMPNNConv implementation and accompany it with experimental notebooks. For experiment reproduction, run the notebooks ideally with GPUs and CUDA installed in the environment.
This notebook contains what was not extensively mentioned in the paper, about evaluating the Jacobians of the node pairs from spine graphs from the last layer with respect to the first layer.