Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals

D. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, B. Cheng, and L. Gagliardi, Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals, PNAS, 2025, 122, e2510235122. DOI: 10.1073/pnas.2510235122