Learning Protein Representations via Complete 3D Graph Networks

We consider representation learning for proteins with 3D structures. We build 3D graphs based on protein structures and develop graph networks to learn their representations. Depending on the levels of details that we wish to capture, protein representations can be computed at different levels, \emph{e.g.}, the amino acid, backbone, or all-atom levels. Importantly, there exist hierarchical relations among different levels. In this work, we propose to develop a novel hierarchical graph network, known as ProNet, to capture the relations. Our ProNet is very flexible and can be used to compute protein representations at different levels of granularity. We show that, given a base 3D graph network that is complete, our ProNet representations are also complete at all levels. To close the loop, we develop a complete and efficient 3D graph network to be used as a base model, making our ProNet complete. We conduct experiments on multiple downstream tasks. Results show that ProNet outperforms recent methods on most datasets. In addition, results indicate that different downstream tasks may require representations at different levels. Our code is available as part of the DIG library (\url{https://github.com/divelab/DIG}).