{
  "abstract": "Predicting molecular magnetic properties often requires costly electronic-structure calculations that account for spin-orbit coupling. Inspired by the spinor nature of the underlying electronic states, we introduce eSpinor, an SU(2)-equivariant graph neural network that propagates spinor features alongside the integer-rank tensors used in conventional equivariant models. We initialize spinors from eigenvectors of an approximate Hamiltonian that includes spin-orbit coupling. The network preserves their rotation laws and makes predictions independent of arbitrary eigenbasis choices. Comparisons with geometry-only and Hamiltonian-informed baselines assess the benefit of this architecture beyond supplying electronic information. On cobalt single-molecule magnet candidates, eSpinor improves magnetic anisotropy predictions, including for unseen ligands. It also improves excitation-energy predictions for dysprosium candidates with unseen ligands, extending the benefit to rotationally invariant scalar targets. For a dysprosium magnetic resonance imaging probe, it predicts real electron-spin correlations and low-field nuclear relaxation rates more accurately despite static crystal-field errors similar to the Hamiltonian-informed baseline. This dynamical advantage extends from water to methanol without retraining. These results support spinor message passing as a useful inductive bias for molecular magnetism in the tested systems and show why model selection should be guided by accuracy on the intended physical observables.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.29111",
  "author_total": 5,
  "authors": [
    {
      "name": "Erh-Wei Sheng"
    },
    {
      "name": "Beom Seok Kang"
    },
    {
      "name": "Yuchao Lin"
    },
    {
      "name": "Danish Khan"
    },
    {
      "name": "Anima Anandkumar"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0h4vcjsfhnbc7.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.29111",
  "fulltext_url": null,
  "id": "0h4vcjsfhnbc7",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.29111",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cs.LG"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "2504|Magnetism in coordination complexes"
    ]
  ],
  "openalex": "W7223252232",
  "pdf_url": "https://arxiv.org/pdf/2610.29111",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-26",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0h4vcjsfhnbc7.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:35Z",
      "native_id": "2610.29111",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.29111"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism",
  "title_text": "SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:35Z",
  "url": "https://research.draconitic.com/paper/0h4vcjsfhnbc7",
  "venue": "arXiv",
  "versions": []
}