Xingcheng Lin

$\texttt{FlashSchNet}$: Fast and Accurate Coarse-Grained Neural Network Molecular Dynamics

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show t…