AINeutralarXiv – CS AI · 10h ago6/10
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Diagnosing Spectral Ceilings in Equivariant Neural Force Fields
Researchers introduce a spectral-injection diagnostic method to measure which angular frequencies equivariant neural force fields can preserve, revealing sharp performance cliffs at theoretical capacity boundaries. Testing on aspirin with NequIP backbones shows a dramatic 11.7x performance drop at the predicted boundary, validated across multiple architectures and calibrated through polynomial span theorems.