Triplet Pruning and Spatial Decomposition in M3GNet: Accuracy and Memory Trade-offs in Scaling Graph Neural Network Potentials
Machine-learning interatomic potentials of several functional forms now support large-scale atomistic simulation.Within this landscape, graph neural network (GNN) potentials such as M3GNet offer transferable message-passing models, but their application to very large systems remains limited by graph construction, messa...
Linh La, Yugam Aggarwal, Truyen Tran et al.
· ChemRxiv · 0 citations