added train/test/val splits

.gitattributes

@@ -79,3 +79,6 @@ davis.parquet filter=lfs diff=lfs merge=lfs -text
 glaser.parquet filter=lfs diff=lfs merge=lfs -text
 kiba.parquet filter=lfs diff=lfs merge=lfs -text
 bindingdb-kd-filtered.parquet filter=lfs diff=lfs merge=lfs -text
+test.parquet filter=lfs diff=lfs merge=lfs -text
+train.parquet filter=lfs diff=lfs merge=lfs -text
+val.parquet filter=lfs diff=lfs merge=lfs -text

.gitignore

@@ -1,2 +1,3 @@
 env/
-.DS_Store
+.DS_Store
+affinity-data-combined.parquet

README.md

@@ -9,7 +9,16 @@ configs:
 - config_name: default
   data_files:
   - split: train
-    path: "affinity-data-combined.parquet"
+    path: "train.parquet"
+  - split: test
+    path: "test.parquet"
+  - split: validation
+    path: "val.parquet"
+  - split: all
+    path:
+    - "train.parquet"
+    - "test.parquet"
+    - "val.parquet"
   - split: davis
     path: "davis.parquet"
   - split: davis_filtered

affinity-data-combined.parquet → test.parquet

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:84ad94bcd9f58af607561ddab91522fd892488bec5cbc337bbd33f11d2127fa4
-size 911748102
+oid sha256:f9754a4e4ff314bfe4578cd6fdabef7a7bd8f8c95f19e37193cd71fa8b369acf
+size 53144890

train.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fb601f4edfa94f4abd00a03148587c2c13801cd1614fc0402fe06aee99d9a510
+size 1001906911

train_test_split.py

@@ -0,0 +1,21 @@
+import pandas as pd
+import numpy as np
+from sklearn.model_selection import train_test_split
+
+# Set random seed for reproducibility
+np.random.seed(42)
+
+# Load the combined dataset
+df = pd.read_parquet('affinity-data-combined.parquet')
+
+# First split off test set (5%)
+train_val_df, test_df = train_test_split(df, test_size=0.05, random_state=42)
+
+# Split remaining data into train and validation (90% and 5% of total)
+train_df, val_df = train_test_split(train_val_df, test_size=0.05263158, random_state=42)  # 0.0526 of 95% is 5% of total
+
+# Save the splits to parquet files
+train_df.to_parquet('train.parquet', index=False)
+val_df.to_parquet('val.parquet', index=False)
+test_df.to_parquet('test.parquet', index=False)
+

val.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1c72bf5072035ce5e9edff3203ca94fd69911948c80fe90267d544932bf6efe0
+size 53297643