zetayue/pamnet repository overview

Docker image for running PAMNet (Physics-aware Multiplex Graph Neural Network) in our paper A universal framework for accurate and efficient geometric deep learning of molecular systems⁠.

Github repo: https://github.com/XieResearchGroup/Physics-aware-Multiplex-GNN⁠

Requires NVIDIA Container Toolkit⁠ to run with GPU support.

This docker image was built based on the NVIDIA container image for PyTorch, release 19.10 (https://docs.nvidia.com/deeplearning/frameworks/pytorch-release-notes/rel_19-10.html⁠).