Scalable and Consistent Graph Neural Networks for Distributed Mesh-based Data-driven Modeling

Abstract: This work develops a distributed graph neural network (GNN) methodology for mesh-based modeling applications using a consistent neural message passing layer. As the name implies, the focus is on enabling scalable operations that satisfy physical consistency via halo nodes at sub-graph boundaries. Here, consistency refers to the fact that a GNN trained and evaluated on one rank (one large graph) is arithmetically equivalent to evaluations on multiple ranks (a partitioned graph). This concept is demonstrated by interfacing GNNs with NekRS, a GPU-capable exascale CFD solver developed at Argonne National Laboratory. It is shown how the NekRS mesh partitioning can be linked to the distributed GNN training and inference routines, resulting in a scalable mesh-based data-driven modeling workflow. We study the impact of consistency on the scalability of mesh-based GNNs, demonstrating efficient scaling in consistent GNNs for up to O(1B) graph nodes on the Frontier exascale supercomputer.