Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing

Soohaeng Yoo Willow, Tae Hyeon Park, Gi Beom Sim +6

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current ML…