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physics.chem-ph2026
Regularity Priors for the Linear Atomic Cluster Expansion
James P. Darby, Joe D. Morrow, Albert P. Bartók +3
Machine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible…
math.NA2026
The High Cost of Data Augmentation for Learning Equivariant Models
Henri Klintebäck, Christoph Ortner, Lior Silberman
According to Noether's theorem the presence of a continuous symmetry in a Hamiltonian systems is equivalent to the existence of a conserved quantity, yet these symmetries are not a…