{
  "abstract": "Nonadiabatic molecular dynamics provides mechanistic insight into light-driven processes and informs the design of molecules and materials for solar energy conversion, photocatalysis and photo switching. Accurately describing these processes requires a representation that respects electronic symmetry and consistently relates energies to interstate couplings. Here we introduce PEACE, which combines a parity-equivariant latent Hamiltonian with a learned electronic connection. Controlled ablations reveal the complementary roles of symmetry-allowed state mixing and electronic-frame variation in reproducing crossing structures and relaxation dynamics. PEACE closely reproduces excited-state population dynamics from first-principles simulations, while its extension to spin-orbit coupling enables simulations of intersystem crossing. These results demonstrate that a more complete incorporation of the underlying physics into learned electronic representations leads to more accurate predictions of nonadiabatic dynamics.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.09576",
  "author_total": 6,
  "authors": [
    {
      "name": "Rongzhi Gao"
    },
    {
      "name": "Shuguang Chen"
    },
    {
      "name": "Yang Zhou"
    },
    {
      "name": "GuanHua Chen"
    },
    {
      "name": "Ziyang Hu"
    },
    {
      "name": "ChiYung Yam"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7h83g83qm0hng.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.09576",
  "fulltext_url": null,
  "id": "7h83g83qm0hng",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.09576",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cs.LG"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7220894841",
  "pdf_url": "https://arxiv.org/pdf/2610.09576",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-07",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7h83g83qm0hng.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:37Z",
      "native_id": "2610.09576",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.09576"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians",
  "title_text": "PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:37Z",
  "url": "https://research.draconitic.com/paper/7h83g83qm0hng",
  "venue": "arXiv",
  "versions": []
}