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PreprintCC BYChemRxiv

A Hierarchical Latent Architecture of the Chemical Bond Revealed

  • Shubin Liu1,2,3
  1. 1Research Computing Center
  2. 2University of North Carolina
  3. 3Department of Chemistry
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Abstract

The chemical bond has no unique quantum-mechanical observable, and energetic, orbital/wavefunction, 9 and electron-density analyses can therefore agree, specialize, or apparently conflict. In this work, we ask 10 whether unsupervised machine learning can reveal a simpler physicochemical organization beneath this 11

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Cite

BibTeXRIS
BibTeX
@misc{liu2026hierarchical,
  title = {{A Hierarchical Latent Architecture of the Chemical Bond Revealed}},
  author = {Shubin Liu},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010680/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010680/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - A Hierarchical Latent Architecture of the Chemical Bond Revealed
AU  - Shubin Liu
PY  - 2026
DA  - 2026/10/19
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010680/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010680/v1
AB  - The chemical bond has no unique quantum-mechanical observable, and energetic, orbital/wavefunction, 9 and electron-density analyses can therefore agree, specialize, or apparently conflict. In this work, we ask 10 whether unsupervised machine learning can reveal a simpler physicochemical organization beneath this 11
ER  -