Pith Number

pith:IW7DCNQC

pith:2026:IW7DCNQCLDQB6NDU3ZJWJZA7JH

not attested not anchored not stored refs pending

From Holo Pockets to Electron Density: GPT-style Drug Design with Density

Bing Su, Bo Huang, Jiahao Chen, Letian Gao, Wenbiao Zhou, Yanhao Zhu, Zhi John Lu

EDMolGPT generates drug molecules autoregressively from low-resolution electron density point clouds rather than rigid protein pockets.

arxiv:2605.08767 v2 · 2026-05-09 · cs.AI

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\pithnumber{IW7DCNQCLDQB6NDU3ZJWJZA7JH}

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Record completeness

1 Bitcoin timestamp

2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications 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

We introduce EDMolGPT, a decoder-only autoregressive framework that generates molecules from low-resolution ED point clouds. Evaluations on 101 biological targets verify the effectiveness.

C2weakest assumption

That low-resolution electron density derived from holo complexes (including filler) provides a more faithful and flexible description of the binding environment than rigid pocket representations, enabling superior molecule generation.

C3one line summary

EDMolGPT generates drug-like molecules from low-resolution electron density point clouds of holo binding pockets and shows effectiveness across 101 biological targets.

Formal links

2 machine-checked theorem links

Receipt and verification

First computed	2026-06-03T01:05:14.555791Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

45be31360258e01f3474de5364e41f49c58a28c73e7f1f10ef79a8954aaf19c6

Aliases

arxiv: 2605.08767 · arxiv_version: 2605.08767v2 · doi: 10.48550/arxiv.2605.08767 · pith_short_12: IW7DCNQCLDQB · pith_short_16: IW7DCNQCLDQB6NDU · pith_short_8: IW7DCNQC

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/IW7DCNQCLDQB6NDU3ZJWJZA7JH \
  | 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: 45be31360258e01f3474de5364e41f49c58a28c73e7f1f10ef79a8954aaf19c6

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "754865e4ce802cb22c6c914186b79a789a351996d2dbd1eaa9edc0f1a10afb5a",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "cs.AI",
    "submitted_at": "2026-05-09T07:51:25Z",
    "title_canon_sha256": "2a9395fec81a524852d3f1c639f17412bf1810eee4cf50dcd8fd2bef209f9a18"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.08767",
    "kind": "arxiv",
    "version": 2
  }
}