{
  "abstract": "Generating equilibrium ensembles of structures is essential for modeling molecules and materials, yet traditional simulators like molecular dynamics suffer from limited sampling efficiency. Boltzmann Generators introduced the concept of one-shot deep learning for equilibrium sampling, but scalability to large systems has remained a major challenge. Here, we overcome this scaling limitation with a Boltzmann Generator architecture that can model large materials systems. Our approach combines augmented coupling flows with graph neural networks to exploit local environments, enabling energy-based training and rapid inference. Compared to previous designs, it trains faster, uses fewer resources, and achieves superior sampling efficiency. Crucially, it transfers to much larger system sizes, allowing efficient sampling of materials with simulation cells exceeding a thousand atoms. We demonstrate its capabilities on Lennard-Jones crystals, mW water ice phases, and the silicon phase diagram, producing accurate equilibrium ensembles and free energies across scales where finite-size effects vanish.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, Freie Universität Berlin, Berlin, Germany. m.schebek@fu-berlin.de",
    "Department of Chemistry, Rice University, Houston, TX, USA",
    "Department of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany",
    "Department of Physics, Freie Universität Berlin, Berlin, Germany",
    "Microsoft Research AI for Science, Berlin, Germany",
    "Initiative for Computational Catalysis, Flatiron Institute, New York, NY, USA"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Maximilian Schebek",
      "orcid": "0009-0003-4308-3926"
    },
    {
      "affs": [
        1,
        2,
        3,
        4
      ],
      "name": "Frank Noé",
      "orcid": "0000-0003-4169-9324"
    },
    {
      "affs": [
        3,
        5
      ],
      "name": "Jutta Rogal",
      "orcid": "0000-0002-6268-380X"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2b85qfgca8rdd.bib",
  "cited_by": 17,
  "doi": "10.1038/s41467-026-73900-9",
  "fulltext_url": null,
  "id": "2b85qfgca8rdd",
  "issns": [
    "2041-1723"
  ],
  "landing_url": "https://doi.org/10.1038/s41467-026-73900-9",
  "language": "en",
  "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",
      "2505|Machine Learning in Materials Science"
    ]
  ],
  "openalex": "W7163520630",
  "pdf_url": "https://www.nature.com/articles/s41467-026-73900-9.pdf",
  "pmcid": "PMC13241520",
  "pmid": "42243116",
  "published": "2026-06-05",
  "publisher": "Nature Portfolio",
  "ris": "https://research.draconitic.com/paper/2b85qfgca8rdd.ris",
  "sources": [
    {
      "first_seen": "2026-11-07T13:21:06Z",
      "native_id": "W7163520630",
      "source": "openalex",
      "url": "https://doi.org/10.1038/s41467-026-73900-9"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Machine Learning in Materials Science",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Scalable Boltzmann generators for equilibrium sampling of large-scale materials",
  "title_text": "Scalable Boltzmann generators for equilibrium sampling of large-scale materials",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T13:20:56Z",
  "url": "https://research.draconitic.com/paper/2b85qfgca8rdd",
  "venue": "Nature Communications",
  "versions": []
}