Pith Number

pith:JCLMSBVX

pith:2026:JCLMSBVXRKPW2BXTGTFTC7Q5OW

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Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation

Auguste de Lambilly, David Portehault, Florence d'Alch\'e-Buc, Guillaume Lambard, Jean-Claude Crivello, Nataliya Sokolovska, Vladimir Baturin

A diffusion model with adaptive constraint guidance generates inorganic crystal structures that satisfy user-defined geometric constraints and thermodynamic stability without finetuning.

arxiv:2604.13354 v2 · 2026-04-14 · cond-mat.mtrl-sci · cs.AI

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\usepackage{pith}
\pithnumber{JCLMSBVXRKPW2BXTGTFTC7Q5OW}

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4 Citations open

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The bundle contains the canonical record plus signed events. A mirror can host it anywhere and recompute the same current state with the deterministic merge algorithm.

Claims

C1strongest claim

these preliminary results demonstrate our framework's ability to generate thermodynamically plausible crystal structures that satisfy targeted geometric constraints across diverse inorganic chemical systems.

C2weakest assumption

That the combination of adaptive guidance plus post-generation GNN-plus-convex-hull validation is sufficient to produce structures that are both novel and experimentally achievable for high-stakes applications.

C3one line summary

A finetuning-free diffusion model uses adaptive constraint guidance to generate thermodynamically plausible inorganic crystal structures that meet targeted geometric and chemical constraints.

Receipt and verification

First computed	2026-06-03T01:05:13.606785Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

4896c906b78a9f6d06f334cb317e1d75ae5851ec1ff2d4101ef2c05dfd4fa53a

Aliases

arxiv: 2604.13354 · arxiv_version: 2604.13354v2 · doi: 10.48550/arxiv.2604.13354 · pith_short_12: JCLMSBVXRKPW · pith_short_16: JCLMSBVXRKPW2BXT · pith_short_8: JCLMSBVX

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/JCLMSBVXRKPW2BXTGTFTC7Q5OW \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 4896c906b78a9f6d06f334cb317e1d75ae5851ec1ff2d4101ef2c05dfd4fa53a

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "77dbc438ab902792543d531a198a660b1ff76f6e70bc47c1c9e6d1ed74390b08",
    "cross_cats_sorted": [
      "cs.AI"
    ],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-04-14T23:25:54Z",
    "title_canon_sha256": "6d5a087abd621084092cab1ad273be0e9f21bd596e0cbcb29f79bdf4cc9793af"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2604.13354",
    "kind": "arxiv",
    "version": 2
  }
}