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

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cond-mat.mtrl-sci2024

A Sparse Bayesian Committee Machine Potential for Hydrocarbons

Soohaeng Yoo Willow, Gyung Su Kim, Miran Ha +2

Accurate and scalable universal interatomic potentials are key for understanding material properties at the atomic level, a task often hindered by the steep computational scaling.…