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Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals

Machine Learning

Publication Details

  • Authors: D. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, B. Cheng, and L. Gagliardi
  • Publication Number: 511
  • Year: 2025
  • Journal: PNAS
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Full Citation

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