most citedLow-rank matrix and tensor approximations for compression of machine-learning interatomic potentials

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math.OC2026

Global Optimization of Atomic Clusters via Physically-Constrained Tensor Train Decomposition

Konstantin Sozykin, Nikita Rybin, Andrei Chertkov +5

The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with sy…