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LEADERBOARD.md

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+# 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:** [IRSpectra-Bench and IRexp](https://github.com/IlkhamFY/spectro-agent) — *Digital Discovery*, 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)
+
+```bash
+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:
+
+```json
+{"qid": "R01", "candidates": ["SMILES_rank1", "SMILES_rank2", "SMILES_rank3"]}
+```
+
+```bash
+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:
+
+```bash
+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](https://github.com/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:
+
+```bibtex
+@article{yabbarov2026irspectra,
+  title   = {IRSpectra-Bench and {IRexp}: candidate recall, not verification,
+             limits {LLM} elucidation from real experimental {IR} and {NMR}},
+  author  = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
+  journal = {Digital Discovery},
+  year    = {2026}
+}
+```
+
+*Last updated: 2026-08-24 (paper baseline rows). External submissions listed after verification.*