Pith Number

pith:MZTCH4TH

pith:2026:MZTCH4TH5HBX3IOERP327FQKXG

not attested not anchored not stored refs pending

Generative structure search for efficient and diverse discovery of molecular and crystal structures

Chang Liu, Junfu Tan, Ming Zhang, Yifang Qin, Yu Shi, Ziheng Lu

Generative structure search recovers diverse metastable molecular and crystal structures with more than tenfold lower sampling cost than random search.

arxiv:2604.27636 v2 · 2026-04-30 · cs.AI

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\usepackage{pith}
\pithnumber{MZTCH4TH5HBX3IOERP327FQKXG}

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Record completeness

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2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications open

✓ Portable graph bundle live · download bundle · merged state

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

Across molecular and crystalline systems, GSS recovers diverse metastable structures with more than tenfold lower sampling cost than RSS for broad coverage and remains effective for compositions outside the training distribution.

C2weakest assumption

That learned score fields from diffusion models can be stably coupled with physical forces in a shared sampling process such that the hybrid retains the exploration benefits of RSS while gaining the speed of data-driven generation, without introducing systematic biases or missing physically relevant minima.

C3one line summary

GSS unifies diffusion generation and random structure search into a single sampling process using learned scores and physical forces, recovering diverse metastable structures at over tenfold lower cost than pure RSS while working outside training distributions.

Receipt and verification

First computed	2026-05-26T01:03:31.485569Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

666623f267e9c37da1c48bf7af960ab9bd53e8a12091083ac85f209863144c8d

Aliases

arxiv: 2604.27636 · arxiv_version: 2604.27636v2 · doi: 10.48550/arxiv.2604.27636 · pith_short_12: MZTCH4TH5HBX · pith_short_16: MZTCH4TH5HBX3IOE · pith_short_8: MZTCH4TH

Agent API

Resolver JSON Graph JSON Events JSON Schema Signing key

Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/MZTCH4TH5HBX3IOERP327FQKXG \
  | 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: 666623f267e9c37da1c48bf7af960ab9bd53e8a12091083ac85f209863144c8d

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "eb5e8e661abacc44009b3183e9933fc4a01844ac8ecc742c8b46a47cf7d3ac20",
    "cross_cats_sorted": [],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cs.AI",
    "submitted_at": "2026-04-30T09:26:05Z",
    "title_canon_sha256": "59e358f30196d357d85c6a06d693c7cfd5634dcbb2f2d7253f1265417abd1f41"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2604.27636",
    "kind": "arxiv",
    "version": 2
  }
}