{
  "abstract": "Condensed-phase quantum dynamics are strongly shaped by vibrational, solvent, and protein environments, yet their nonperturbative, non-Markovian description requires a rapidly growing high-dimensional representation as environmental complexity increases. Here, we extend neural quantum states (NQS) to the dissipaton-embedded quantum master equation (DQME) for bosonic environments using a complex-valued restricted Boltzmann machine adapted to nonbinary bosonic occupations. An explicit filtering scheme further concentrates the neural representation on dynamically relevant dissipaton configurations. The resulting NQS-DQME approach reproduces representative quantum dissipative dynamics while effectively compressing the reduced density tensor (RDT). For an anharmonic model of condensed-phase hydrogen transfer, the method also reproduces weak-coupling tunneling dynamics. At stronger system-bath coupling, however, errors become localized in a small subset of RDT elements, showing that a small global variational residual does not necessarily ensure accurate chemically relevant observables. This limitation identifies observable-level error control as a key challenge for reliable long-time NQS propagation.",
  "abstract_shown": true,
  "affiliations": [
    "State Key Laboratory of Porous Materials for Separation and Conversion & MOE Key Laboratory of Computational Physical Sciences & Department of Chemistry",
    "Fudan University",
    "Hefei National Research Center for Physical Sciences at the Microscale",
    "University of Science and Technology of China",
    "Hefei National Laboratory"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Qingdong Zhu"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Long Cao"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Liwei Ge"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Zhiqian Huang"
    },
    {
      "affs": [
        0,
        1,
        4
      ],
      "name": "Igor Ying Zhang"
    },
    {
      "affs": [
        0,
        1,
        4
      ],
      "name": "Xin Xu"
    },
    {
      "affs": [
        0,
        1,
        4
      ],
      "name": "Xiao Zheng"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fzjegmgf9efgv.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15011173/v1",
  "fulltext_url": null,
  "id": "fzjegmgf9efgv",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011173/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1702|Quantum Computing Algorithms and Architecture"
    ]
  ],
  "openalex": "W7224117788",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-28",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/fzjegmgf9efgv.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:26Z",
      "native_id": "10.26434/chemrxiv.15011173",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011173/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Neural quantum states for non-Markovian open quantum dynamics in bosonic environments",
  "title_text": "Neural quantum states for non-Markovian open quantum dynamics in bosonic environments",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:26Z",
  "url": "https://research.draconitic.com/paper/fzjegmgf9efgv",
  "venue": "ChemRxiv",
  "versions": []
}