Pith Number

pith:6FU5WRCZ

pith:2026:6FU5WRCZ4J2GHACWJN5IKI5GW4

not attested not anchored not stored refs pending

CompleteRXN: Toward Completing Open Chemical Reaction Databases

Evgeny Pidko, Gabriel Vogel, Jana M. Weber, Minouk Noordsij

A new benchmark and constrained model complete missing parts of chemical reactions from open databases at up to 99% accuracy.

arxiv:2605.00222 v2 · 2026-04-30 · cs.LG · physics.chem-ph

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\usepackage{pith}
\pithnumber{6FU5WRCZ4J2GHACWJN5IKI5GW4}

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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

✓ 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

On our CompleteRXN benchmark, the CRB achieves high performance across splits of increasing difficulty, reaching 99.20% equivalence accuracy on the random split and 91.12% on the extreme out-of-distribution split.

C2weakest assumption

The dataset of aligned incomplete and atom-balanced reactions constructed by mapping USPTO records to curated mechanistic reactions accurately captures realistic missing-data conditions.

C3one line summary

The paper presents the CompleteRXN benchmark for reaction completion and shows that a novel Constrained Reaction Balancer model reaches 99.20% accuracy on random splits but drops to 91.12% on extreme out-of-distribution cases and further on uncurated data.

Receipt and verification

First computed	2026-05-29T02:05:45.388308Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

f169db4459e2746380564b7a8523a6b72cec1f167b69dc1871e010c0cead4a5c

Aliases

arxiv: 2605.00222 · arxiv_version: 2605.00222v2 · doi: 10.48550/arxiv.2605.00222 · pith_short_12: 6FU5WRCZ4J2G · pith_short_16: 6FU5WRCZ4J2GHACW · pith_short_8: 6FU5WRCZ

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/6FU5WRCZ4J2GHACWJN5IKI5GW4 \
  | 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: f169db4459e2746380564b7a8523a6b72cec1f167b69dc1871e010c0cead4a5c

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "0574f6a5e3b35b1f1ddf2a9ac409585f825550f843868f06b8cfb46ebcc15bce",
    "cross_cats_sorted": [
      "physics.chem-ph"
    ],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "cs.LG",
    "submitted_at": "2026-04-30T20:53:29Z",
    "title_canon_sha256": "26df00a54b1ba3629dea698fc0814732b03d551af609c69fbd3dfdf369cd1115"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.00222",
    "kind": "arxiv",
    "version": 2
  }
}