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+ # Benchmark
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+
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+ ## Overview
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+
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+ The Scandium Benchmark defines a standard evaluation protocol for ML models
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+ trained on the Scandium Dataset. All models report results on the same frozen
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+ splits using the same metrics, enabling fair comparison.
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+
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+ ## Splits
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+
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+ Four split types, all formula-grouped (no same formula across splits), seed=42:
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+
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+ | Split | Train | Val | Test | Tests |
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+ |-------|-------|-----|------|-------|
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+ | `random_80_10_10` | 200,122 | 26,670 | 39,940 | Basic generalization |
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+ | `composition_held_out` | 213,383 | 27,011 | 26,338 | No formula overlap |
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+ | `family_held_out` | 260,984 | 5,165 | 583 | Cross-family generalization |
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+ | `chemistry_held_out` | 227,384 | 26,673 | 12,675 | OOD (all halides as test) |
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+
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+ ## Metrics
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+
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+ ### Required
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+ - MAE, RMSE, R² for FE, EaH, BG
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+ - Report per split, per family, per source
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+
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+ ### Recommended
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+ - ECE (Expected Calibration Error)
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+ - Spearman ρ (ranking correlation)
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+ - F1 for stability classification (EaH < 25 meV)
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+
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+ ## Baseline Results
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+
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+ ### Composition-Only Baseline (RF + Ridge on bag-of-elements features)
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+
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+ Results on the random 80/10/10 split, comparing training on the full dataset vs
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+ Gold-tier only. See [MODEL_LEADERBOARD.md](../MODEL_LEADERBOARD.md) for complete results.
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+
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+ #### Full Dataset
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+
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+ | Split | FE MAE | FE RMSE | FE R² | EaH MAE | EaH RMSE | BG MAE | BG RMSE |
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+ |-------|--------|---------|-------|---------|----------|--------|---------|
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+ | random_80_10_10 | 0.392 | 0.572 | 0.791 | 0.224 | 0.414 | 0.494 | 0.863 |
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+ | composition_held_out | 0.390 | 0.547 | 0.801 | 0.223 | 0.376 | 0.497 | 0.861 |
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+ | family_held_out | 0.739 | 0.832 | −1.556 | 0.169 | 0.496 | 1.105 | 1.264 |
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+ | chemistry_held_out | 1.657 | 1.829 | −2.539 | 0.355 | 0.496 | 1.966 | 2.461 |
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+
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+ #### Gold Tier Only
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+
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+ | Split | FE MAE | FE RMSE | FE R² | EaH MAE | EaH RMSE | BG MAE | BG RMSE |
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+ |-------|--------|---------|-------|---------|----------|--------|---------|
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+ | random_80_10_10 | 0.298 | 0.424 | 0.854 | 0.024 | 0.028 | 0.762 | 1.077 |
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+ | composition_held_out | 0.306 | 0.439 | 0.838 | 0.024 | 0.028 | 0.772 | 1.091 |
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+ | family_held_out | 0.458 | 0.495 | −3.481 | 0.019 | 0.024 | 0.943 | 1.110 |
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+ | chemistry_held_out | 1.384 | 1.522 | −1.873 | 0.027 | 0.032 | 2.129 | 2.724 |
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+
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+ ### Key Takeaway
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+
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+ **Gold-tier training consistently beats full-dataset training.** FE MAE drops
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+ from 0.392 → 0.298 on the random split and from 1.657 → 1.384 on the
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+ chemistry held-out split, despite having ~3× fewer training examples. This
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+ directly validates the tiering system: higher-quality data produces better
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+ models even with less data.
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+
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+ ## Evaluation Runner
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+
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+ ```bash
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+ # Evaluate predictions on all splits
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+ python benchmark/evaluate.py \
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+ --splits random_80_10_10 composition_held_out \
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+ --predictions predictions.json \
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+ --model-name my_model
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+
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+ # Run baseline
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+ python benchmark/evaluate.py --baseline mean
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+ python benchmark/evaluate.py --baseline median
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+ ```
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+
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+ ## Leaderboard
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+
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+ See [MODEL_LEADERBOARD.md](../MODEL_LEADERBOARD.md) for complete results.