GNS: A generalizable Graph Neural Network-based simulator for particulate and fluid modeling

We develop a PyTorch-based Graph Network Simulator (GNS) that learns physics and predicts the flow behavior of particulate and fluid systems. GNS discretizes the domain with nodes representing a collection of material points and the links connecting the nodes representing the local interaction between particles or clusters of particles. The GNS learns the interaction laws through message passing on the graph. GNS has three components: (a) Encoder, which embeds particle information to a latent graph, the edges are learned functions; (b) Processor, which allows data propagation and computes the nodal interactions across steps; and (c) Decoder, which extracts the relevant dynamics (e.g., particle acceleration) from the graph. We introduce physics-inspired simple inductive biases, such as an inertial frame that allows learning algorithms to prioritize one solution (constant gravitational acceleration) over another, reducing learning time. The GNS implementation uses semi-implicit Euler integration to update the next state based on the predicted accelerations. GNS trained on trajectory data is generalizable to predict particle kinematics in complex boundary conditions not seen during training. The trained model accurately predicts within a 5% error of its associated material point method (MPM) simulation. The predictions are 5,000x faster than traditional MPM simulations (2.5 hours for MPM simulations versus 20 s for GNS simulation of granular flow). GNS surrogates are popular for solving optimization, control, critical-region prediction for in situ viz, and inverse-type problems. The GNS code is available under the open-source MIT license at https://github.com/geoelements/gns.