Pith Number

pith:OMCOLDPP

pith:2026:OMCOLDPPIXFUWKPXYI3CKV2Y76

not attested not anchored not stored refs resolved

TSAgent: An Agentic Workflow for Autonomous Transition State Search

Ankit Mathanker, Bryan R. Goldsmith, Dean M. Sweeney, Oluwatosin A. Ohiro, Varun Madhavan, Yixin Wang

An agentic workflow autonomously locates transition states in catalysis at DFT accuracy with 83% success on benchmarks.

arxiv:2605.14154 v1 · 2026-05-13 · physics.chem-ph

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\pithnumber{OMCOLDPPIXFUWKPXYI3CKV2Y76}

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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

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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

TSAgent successfully locates TSs with 83% accuracy on a diverse 100-example subset of the OC20NEB heterogeneous catalysis benchmark... achieves a 70% success rate compared to a human-expert average of 73 +/- 12%.

C2weakest assumption

That the persistent plan-execute-analyze-replan loop can jointly interpret scalar convergence diagnostics and atomic geometries to handle all heterogeneous failure modes without human intervention across the full range of catalytic systems.

C3one line summary

TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.

References

46 extracted · 46 resolved · 0 Pith anchors

[1] G.N. Simm, A.C. Vaucher, and M. Reiher. Autonomous reaction network exploration in homogeneous and heterogeneous catalysis.Topics in Catalysis, 65:174–183, 2022. doi: 10.1007/s11244-021-01543-9 2022 · doi:10.1007/s11244-021-01543-9

[2] S.R. Broderick, H.S. Mao, G. Kresse, et al. Deep reaction network exploration at a heterogeneous catalytic interface.Nature Communications, 13:4538, 2022. doi: 10.1038/s41467-022-32514-7 2022 · doi:10.1038/s41467-022-32514-7

[3] Bernhard Schlegel 2011 · doi:10.1002/wcms

[4] _eprint: https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.34 · doi:10.1002/wcms.34

[5] R. O. Jones. Density functional theory: Its origins, rise to prominence, and future.Rev. Mod. Phys., 87:897–923, Aug 2015. doi: 10.1103/RevModPhys.87.897. URL https://link.aps. org/doi/10.1103/RevModP 2015 · doi:10.1103/revmodphys.87.897

Receipt and verification

First computed	2026-05-17T23:39:11.554543Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

7304e58def45cb4b29f7c236255758ff90a5ae73025fc1038f5b71d2b7e8f236

Aliases

arxiv: 2605.14154 · arxiv_version: 2605.14154v1 · doi: 10.48550/arxiv.2605.14154 · pith_short_12: OMCOLDPPIXFU · pith_short_16: OMCOLDPPIXFUWKPX · pith_short_8: OMCOLDPP

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/OMCOLDPPIXFUWKPXYI3CKV2Y76 \
  | 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: 7304e58def45cb4b29f7c236255758ff90a5ae73025fc1038f5b71d2b7e8f236

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "0cbe8390e8c0876259c121117c766903ba5f64b4421009f95624ba39ff3f8fe9",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-05-13T22:08:24Z",
    "title_canon_sha256": "541cd8890e6919d6582bb486a296b532f4ed9755ac409a3ed09cc431761ac12d"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.14154",
    "kind": "arxiv",
    "version": 1
  }
}