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Equivariant Uncertainty for Interatomic Potentials

Equivariant Uncertainty for Interatomic Potentials

Introduces e²IP, an equivariant evidential deep learning framework for ML interatomic potentials in molecular dynamics. Models atomic forces and uncertainties via 3x3 covariance tensors that rotate equivariantly. Outperforms ensembles in accuracy, efficiency, and data efficiency.

ArXiv AIResearchFeb 12#research#e2ip#v1