Upload checkpoints/md17/README.md with huggingface_hub
Browse files- checkpoints/md17/README.md +16 -0
checkpoints/md17/README.md
ADDED
|
@@ -0,0 +1,16 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# MD17 Best Checkpoints
|
| 2 |
+
|
| 3 |
+
- Repository: `datasets/bi0s/temp`
|
| 4 |
+
- Generated on: `2026-04-13` (Asia/Singapore)
|
| 5 |
+
- Metric: `test_f_MAE` (lower is better)
|
| 6 |
+
- Global best: `aspirin` at `0.014071473852` (epoch `1399`)
|
| 7 |
+
- Mean of per-molecule best scores: `0.020653793216`
|
| 8 |
+
|
| 9 |
+
| molecule | best_test_f_MAE | epoch | step | checkpoint | metrics_source |
|
| 10 |
+
|---|---:|---:|---:|---|---|
|
| 11 |
+
| aspirin | 0.014071473852 | 1399 | 1749999 | [best_epoch=1399.ckpt](https://huggingface.co/datasets/bi0s/temp/blob/main/checkpoints/md17/aspirin/best_epoch=1399.ckpt) | `all_checkpoints/ft_md17_md17_aspirin/lightning_logs/version_1/metrics.csv` |
|
| 12 |
+
| naphthalene | 0.017733795568 | 1399 | 1749999 | [best_epoch=1399.ckpt](https://huggingface.co/datasets/bi0s/temp/blob/main/checkpoints/md17/naphthalene/best_epoch=1399.ckpt) | `all_checkpoints/ft_md17_md17_naphthalene/lightning_logs/version_0/metrics.csv` |
|
| 13 |
+
| ethanol | 0.021355686709 | 1399 | 1749999 | [best_epoch=1399.ckpt](https://huggingface.co/datasets/bi0s/temp/blob/main/checkpoints/md17/ethanol/best_epoch=1399.ckpt) | `all_checkpoints/ft_md17_md17_ethanol/lightning_logs/version_0/metrics.csv` |
|
| 14 |
+
| toluene | 0.022374259308 | 899 | 1124999 | [best_epoch=899.ckpt](https://huggingface.co/datasets/bi0s/temp/blob/main/checkpoints/md17/toluene/best_epoch=899.ckpt) | `all_checkpoints/ft_md17_md17_toluene/lightning_logs/version_0/metrics.csv` |
|
| 15 |
+
| uracil | 0.027733750641 | 599 | 749999 | [best_epoch=599.ckpt](https://huggingface.co/datasets/bi0s/temp/blob/main/checkpoints/md17/uracil/best_epoch=599.ckpt) | `all_checkpoints/ft_md17_md17_uracil/lightning_logs/version_0/metrics.csv` |
|
| 16 |
+
|