Hojoon Kim

FlashTP: Fused, Sparsity-Aware Tensor Product for Machine Learning Interatomic Potentials

Machine Learning Interatomic Potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with high accuracy. While equivariant MLIPs achieve state-of-the-art accuracy, they face significant computational bottlenecks centered around their Tensor-Product layer, which account for up to 75\%…