Datasets:
Update README.md
Browse files
README.md
CHANGED
|
@@ -198,10 +198,8 @@ Two modalities are provided: **amino acids** (per-protein SwissProt sequences) a
|
|
| 198 |
|
| 199 |
## ⭐ Which version to use
|
| 200 |
|
| 201 |
-
|
| 202 |
-
|
| 203 |
-
| **`EC_v2/`** | corrected, leakage-free, matches the current preprint | ✅ **Yes — all new work** |
|
| 204 |
-
| `EC_v1/` | original release (v1 preprint + parallel works); legacy | only to reproduce already-published v1 results |
|
| 205 |
|
| 206 |
## Structure
|
| 207 |
|
|
@@ -245,21 +243,6 @@ labels — they are **not** expanded into separate rows.
|
|
| 245 |
237,421 proteins · 6,393 EC labels (1,321 compound) · 65,996 UniRef50 clusters.
|
| 246 |
Sequences from UniProt release **2025_02**.
|
| 247 |
|
| 248 |
-
## How GRIMM-EC v2 is built (and how it differs from v1)
|
| 249 |
-
|
| 250 |
-
v2 reuses v1's UniRef50 cluster assignments but regenerates the splits to match the
|
| 251 |
-
documented method:
|
| 252 |
-
|
| 253 |
-
- **Per-protein SwissProt sequences** (release 2025_02) — v1's AA data instead held
|
| 254 |
-
the UniRef50 *representative* sequence.
|
| 255 |
-
- **Low-support labels split by UniRef50 cluster** — labels with 1–2 clusters are
|
| 256 |
-
partitioned by whole cluster (2 clusters → 1 train / 1 test1; 1 cluster → orphan,
|
| 257 |
-
~80% train / ~20% test2 across folds), not by individual sequence as in v1.
|
| 258 |
-
- **Independent, shuffled folds**; **seeded** for reproducibility.
|
| 259 |
-
- **`test2` is held-out only** (true open-set) — v1 inadvertently also wrote the
|
| 260 |
-
held-out orphans into train.
|
| 261 |
-
- EC labels normalized (stray whitespace stripped).
|
| 262 |
-
|
| 263 |
**Verified for v2 (all 5 folds, both modalities):** 0 `(sequence, EC)` overlap between
|
| 264 |
`train` and any evaluation split; 0 accession overlap between splits; `test2` labels
|
| 265 |
absent from train. Identical sequences carrying *different* EC labels may appear in
|
|
@@ -279,10 +262,10 @@ v1 limitations (all fixed in v2):
|
|
| 279 |
`train`, because 1–2 cluster labels were split by sequence rather than by cluster
|
| 280 |
(nucleotides: ~0.4%).
|
| 281 |
|
| 282 |
-
See the
|
| 283 |
|
| 284 |
## Citation
|
| 285 |
|
| 286 |
-
|
| 287 |
|
| 288 |
Code: https://github.com/Hoarfrost-Lab/grimm
|
|
|
|
| 198 |
|
| 199 |
## ⭐ Which version to use
|
| 200 |
|
| 201 |
+
|
| 202 |
+
**`EC_v2/`** should be used for all new work, as it corrects important bugs in v1 data generation pipeline. `EC_v1/` is maintained for reproducibility of existing citing work and should only be used to reproduce already-published v1 results
|
|
|
|
|
|
|
| 203 |
|
| 204 |
## Structure
|
| 205 |
|
|
|
|
| 243 |
237,421 proteins · 6,393 EC labels (1,321 compound) · 65,996 UniRef50 clusters.
|
| 244 |
Sequences from UniProt release **2025_02**.
|
| 245 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 246 |
**Verified for v2 (all 5 folds, both modalities):** 0 `(sequence, EC)` overlap between
|
| 247 |
`train` and any evaluation split; 0 accession overlap between splits; `test2` labels
|
| 248 |
absent from train. Identical sequences carrying *different* EC labels may appear in
|
|
|
|
| 262 |
`train`, because 1–2 cluster labels were split by sequence rather than by cluster
|
| 263 |
(nucleotides: ~0.4%).
|
| 264 |
|
| 265 |
+
See the GRIMM repo git history for full details.
|
| 266 |
|
| 267 |
## Citation
|
| 268 |
|
| 269 |
+
Preprint: https://arxiv.org/abs/2602.16504
|
| 270 |
|
| 271 |
Code: https://github.com/Hoarfrost-Lab/grimm
|