Upload docs/benchmark.md with huggingface_hub
Browse files- docs/benchmark.md +80 -0
docs/benchmark.md
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# Benchmark
|
| 2 |
+
|
| 3 |
+
## Overview
|
| 4 |
+
|
| 5 |
+
The Scandium Benchmark defines a standard evaluation protocol for ML models
|
| 6 |
+
trained on the Scandium Dataset. All models report results on the same frozen
|
| 7 |
+
splits using the same metrics, enabling fair comparison.
|
| 8 |
+
|
| 9 |
+
## Splits
|
| 10 |
+
|
| 11 |
+
Four split types, all formula-grouped (no same formula across splits), seed=42:
|
| 12 |
+
|
| 13 |
+
| Split | Train | Val | Test | Tests |
|
| 14 |
+
|-------|-------|-----|------|-------|
|
| 15 |
+
| `random_80_10_10` | 200,122 | 26,670 | 39,940 | Basic generalization |
|
| 16 |
+
| `composition_held_out` | 213,383 | 27,011 | 26,338 | No formula overlap |
|
| 17 |
+
| `family_held_out` | 260,984 | 5,165 | 583 | Cross-family generalization |
|
| 18 |
+
| `chemistry_held_out` | 227,384 | 26,673 | 12,675 | OOD (all halides as test) |
|
| 19 |
+
|
| 20 |
+
## Metrics
|
| 21 |
+
|
| 22 |
+
### Required
|
| 23 |
+
- MAE, RMSE, R² for FE, EaH, BG
|
| 24 |
+
- Report per split, per family, per source
|
| 25 |
+
|
| 26 |
+
### Recommended
|
| 27 |
+
- ECE (Expected Calibration Error)
|
| 28 |
+
- Spearman ρ (ranking correlation)
|
| 29 |
+
- F1 for stability classification (EaH < 25 meV)
|
| 30 |
+
|
| 31 |
+
## Baseline Results
|
| 32 |
+
|
| 33 |
+
### Composition-Only Baseline (RF + Ridge on bag-of-elements features)
|
| 34 |
+
|
| 35 |
+
Results on the random 80/10/10 split, comparing training on the full dataset vs
|
| 36 |
+
Gold-tier only. See [MODEL_LEADERBOARD.md](../MODEL_LEADERBOARD.md) for complete results.
|
| 37 |
+
|
| 38 |
+
#### Full Dataset
|
| 39 |
+
|
| 40 |
+
| Split | FE MAE | FE RMSE | FE R² | EaH MAE | EaH RMSE | BG MAE | BG RMSE |
|
| 41 |
+
|-------|--------|---------|-------|---------|----------|--------|---------|
|
| 42 |
+
| random_80_10_10 | 0.392 | 0.572 | 0.791 | 0.224 | 0.414 | 0.494 | 0.863 |
|
| 43 |
+
| composition_held_out | 0.390 | 0.547 | 0.801 | 0.223 | 0.376 | 0.497 | 0.861 |
|
| 44 |
+
| family_held_out | 0.739 | 0.832 | −1.556 | 0.169 | 0.496 | 1.105 | 1.264 |
|
| 45 |
+
| chemistry_held_out | 1.657 | 1.829 | −2.539 | 0.355 | 0.496 | 1.966 | 2.461 |
|
| 46 |
+
|
| 47 |
+
#### Gold Tier Only
|
| 48 |
+
|
| 49 |
+
| Split | FE MAE | FE RMSE | FE R² | EaH MAE | EaH RMSE | BG MAE | BG RMSE |
|
| 50 |
+
|-------|--------|---------|-------|---------|----------|--------|---------|
|
| 51 |
+
| random_80_10_10 | 0.298 | 0.424 | 0.854 | 0.024 | 0.028 | 0.762 | 1.077 |
|
| 52 |
+
| composition_held_out | 0.306 | 0.439 | 0.838 | 0.024 | 0.028 | 0.772 | 1.091 |
|
| 53 |
+
| family_held_out | 0.458 | 0.495 | −3.481 | 0.019 | 0.024 | 0.943 | 1.110 |
|
| 54 |
+
| chemistry_held_out | 1.384 | 1.522 | −1.873 | 0.027 | 0.032 | 2.129 | 2.724 |
|
| 55 |
+
|
| 56 |
+
### Key Takeaway
|
| 57 |
+
|
| 58 |
+
**Gold-tier training consistently beats full-dataset training.** FE MAE drops
|
| 59 |
+
from 0.392 → 0.298 on the random split and from 1.657 → 1.384 on the
|
| 60 |
+
chemistry held-out split, despite having ~3× fewer training examples. This
|
| 61 |
+
directly validates the tiering system: higher-quality data produces better
|
| 62 |
+
models even with less data.
|
| 63 |
+
|
| 64 |
+
## Evaluation Runner
|
| 65 |
+
|
| 66 |
+
```bash
|
| 67 |
+
# Evaluate predictions on all splits
|
| 68 |
+
python benchmark/evaluate.py \
|
| 69 |
+
--splits random_80_10_10 composition_held_out \
|
| 70 |
+
--predictions predictions.json \
|
| 71 |
+
--model-name my_model
|
| 72 |
+
|
| 73 |
+
# Run baseline
|
| 74 |
+
python benchmark/evaluate.py --baseline mean
|
| 75 |
+
python benchmark/evaluate.py --baseline median
|
| 76 |
+
```
|
| 77 |
+
|
| 78 |
+
## Leaderboard
|
| 79 |
+
|
| 80 |
+
See [MODEL_LEADERBOARD.md](../MODEL_LEADERBOARD.md) for complete results.
|