Pith Number

pith:3NJV7XAM

pith:2026:3NJV7XAMQJJKCREOFHRHHPOBX2

not attested not anchored not stored refs pending

MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration

Boris I. Yakobson, Chenmu Zhang

An LLM agent autonomously handles end-to-end materials simulations by writing and executing its own code.

arxiv:2604.02688 v3 · 2026-04-03 · cond-mat.mtrl-sci · cs.SE

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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

Our results demonstrate that the gap between guided and fully autonomous computational materials research is narrower than ever before: LLMs already handle code generation and scientific interpretation reliably, and the rapid improvement in their capabilities will accelerate materials discovery beyond what manual workflows can achieve.

C2weakest assumption

That the tacit domain knowledge gaps (simulation timescales, equilibration protocols, sampling strategies) can be consistently bridged by literature self-learning and expert-specified constraints without introducing systematic errors or requiring extensive ongoing human oversight.

C3one line summary

MatClaw is a code-first LLM agent that autonomously executes end-to-end materials workflows by generating and running Python scripts on remote clusters, achieving reliable code generation via memory architecture and RAG while requiring guided interventions for tacit knowledge.

Formal links

2 machine-checked theorem links

Cited by

1 paper in Pith

OpenAaaS: An Open Agent-as-a-Service Framework for Distributed Materials-Informatics Research

Receipt and verification

First computed	2026-05-25T02:01:18.654495Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

db535fdc0c8252a1448e29e273bdc1be929b2d403404204156f5bd8d714291f5

Aliases

arxiv: 2604.02688 · arxiv_version: 2604.02688v3 · doi: 10.48550/arxiv.2604.02688 · pith_short_12: 3NJV7XAMQJJK · pith_short_16: 3NJV7XAMQJJKCREO · pith_short_8: 3NJV7XAM

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/3NJV7XAMQJJKCREOFHRHHPOBX2 \
  | 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: db535fdc0c8252a1448e29e273bdc1be929b2d403404204156f5bd8d714291f5

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "cf167e88bd4cae09aea4f8311e12590b9fb0e72a8171d607d8004efca7de0cb9",
    "cross_cats_sorted": [
      "cs.SE"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-04-03T03:32:15Z",
    "title_canon_sha256": "c7391626a220789d9a07287e4e521a0d37280c66d39af60731b3e6894997c545"
  },
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  "source": {
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    "kind": "arxiv",
    "version": 3
  }
}