LEADERBOARD.md

IRSpectra-Bench leaderboard

Blind structure elucidation from molecular formula + IR + ¹H + ¹³C peak lists exactly as reported in open-access papers. Constitution scoring uses RDKit InChIKey connectivity (first 14 characters) unless noted.

Paper: IRexp and IRSpectra-Bench (manuscript in preparation, 2026).

---

Main benchmark (n = 194)

Rank	Model / method	Top-1 ↑	Recall (top-3) ↑	Gen. recall	Verif. prec. | recall	Notes
1	Claude Fable 5	46%	54%	—	—	24-compound subset only
2	Claude Opus + generate-wide + forward-verify	30%	—	42%	72%	60-compound arm
3	Claude Opus + forward-verify	30%	33.5%	34%	89%	Full benchmark (headline)
4	Claude Opus (solver self-rank)	28.4%	33.5%	34%	85%	Full benchmark
5	Grok 4.6	—	—	53%	62%	60-compound arm
6	Gemini 3.7 Flash	—	—	50%	73%	60-compound arm
7	GPT-5.6 Sol	—	—	42%	68%	60-compound arm
8	Claude Sonnet	21%	25%	—	—	24-compound subset
9	Claude Haiku	0%	4%	—	—	24-compound subset

Bootstrap 95% CIs for the headline row: top-1 28.4% [22–35], recall 33.5% [27–40]. Corpus-reweighted top-1 (17.5% simple / 82.5% complex): 15.2% [11–20].

Key finding: verification precision exceeds generation recall for every vendor tested — the binding constraint is candidate proposal, not spectral ranking.

By difficulty (Claude Opus, n = 194)

Stratum	n	Top-1	Recall
All	194	28.4%	33.5%
Simple	98	48.0%	54.1%
Complex	96	8.3%	12.5%

---

Evaluate your model

1. Download the benchmark (questions only — no answers in the solver prompt)

git clone https://github.com/IlkhamFY/spectro-agent.git
cd spectro-agent
pip install -r requirements.txt

Questions (blind inputs):

• data/benchmark_main/questions2.jsonl (140; use clean_qids.json for validated subset)
• data/benchmark_v3/questions2.jsonl (40)
• data/benchmark_v2_ctrl/questions2.jsonl (20)

Each row: qid, formula, ir_bands_cm-1, h_nmr, c_nmr. No structure hints.

2. Run your elucidator

Return up to three ranked SMILES per qid. Protocol:

• Inputs: formula + IR + ¹H + ¹³C only (as printed in the source paper).
• No web search, no structure hints, no answer-key access.
• Document model version, prompt, and tool access in your submission.

3. Score locally

Write predictions as JSONL:

{"qid": "R01", "candidates": ["SMILES_rank1", "SMILES_rank2", "SMILES_rank3"]}

python scripts/score_submission.py --predictions my_run.jsonl --name "YourModel-1.0"
# optional strict stereochemistry scoring:
python scripts/score_submission.py --predictions my_run.jsonl --stereo

Reproduce the official headline numbers:

python scripts/score_main.py
python scripts/forward_verify_all.py

4. Submit to the leaderboard

Open a GitHub issue or PR on IlkhamFY/spectro-agent with:

1. --name label for the table
2. score_submission.py output (copy-paste)
3. Predictions file (my_run.jsonl) or link to reproducible run
4. Model ID, date, and brief protocol note (tools, candidate budget, reasoning tier)
5. Confirmation: blind protocol, no answer-key access

We will verify scoring with scripts/score_submission.py before adding a row.

---

Subsets & extensions

Benchmark	n	Purpose
IRSpectra-Bench (main + v3 + v2_ctrl)	194	Headline leaderboard
IRSpectra-Bench (main clean only)	134	Spectrally validated main round
IRSpectra-Bench-Electrolyte	46	Battery-electrolyte functional classes
Cross-vendor arm	60	Same compounds, multiple vendors (docs/CROSS_VENDOR.md)
Model comparison subset	24	Claude Haiku → Fable ladder

---

Related resources

• IRexp dataset (training): https://huggingface.co/datasets/ilkhamfy/IRexp — use data/train_no_bench.jsonl.gz to avoid benchmark leakage (data/irexp_release/README_HF.md)
• Cross-vendor protocol: docs/CROSS_VENDOR.md
• Forward-verification: docs/FORWARD_VERIFY.md
• Full reproduction: README.md in repository root

---

Citation

If you use IRSpectra-Bench or report numbers on it, please cite:

@article{yabbarov2026irspectra,
  title   = {{IRexp} and {IRSpectra-Bench}: redistributable experimental {IR} band lists,
             a blind peak-list benchmark, and a recall-bound diagnosis of {LLM} elucidation},
  author  = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
  year    = {2026},
  note    = {Manuscript in preparation; target J. Chem. Inf. Model.}
}

Last updated: 2026-08-25 (JCIM editorial strengthen). External submissions listed after verification.