Add nr_aromatase_tox21-multimodal config via script

README.md

@@ -36,40 +36,40 @@ dataset_info:
   dataset_size: 1181112973.375
 - config_name: nr_aromatase_tox21-multimodal
   features:
-  - name: compound_id
+  - name: IMAGE
+    dtype: image
+  - name: template
     dtype: string
-  - name: SMILES
+  - name: template_original
     dtype: string
-  - name: toxicity_NR-Aromatase
-    dtype: int64
-  - name: split
+  - name: SMILES
     dtype: string
   - name: SMILES_ORIGINAL
     dtype: string
-  - name: IMAGE
-    dtype: image
   - name: SELFIES
     dtype: string
-  - name: InChIKey
+  - name: InChI
     dtype: string
   - name: IUPAC
     dtype: string
-  - name: template_original
+  - name: split
     dtype: string
-  - name: template
+  - name: compound_id
     dtype: string
+  - name: toxicity_NR-Aromatase
+    dtype: int64
   splits:
   - name: train
-    num_bytes: 1109569290.5
+    num_bytes: 797420616.36
     num_examples: 72828
   - name: test
-    num_bytes: 522076191.125
+    num_bytes: 387832261.33
     num_examples: 33159
-  - name: val
-    num_bytes: 180309098.875
+  - name: validation
+    num_bytes: 140139402.75
     num_examples: 11025
-  download_size: 1742753046
-  dataset_size: 1811954580.5
+  download_size: 84869920
+  dataset_size: 1325392280.44
 configs:
 - config_name: MUV_644-multimodal
   data_files:
@@ -85,6 +85,6 @@ configs:
     path: nr_aromatase_tox21-multimodal/train-*
   - split: test
     path: nr_aromatase_tox21-multimodal/test-*
-  - split: val
-    path: nr_aromatase_tox21-multimodal/val-*
+  - split: validation
+    path: nr_aromatase_tox21-multimodal/validation-*
 ---

nr_aromatase_tox21-multimodal/{test-00000-of-00002.parquet → test-00000-of-00001.parquet}

@@ -1,3 +1,3 @@
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-size 250305677
+oid sha256:38596f1b2904efc1171e10e72a88459a0e4ae0ec697947b840b5c6f094ab7123
+size 24234284

nr_aromatase_tox21-multimodal/{test-00001-of-00002.parquet → train-00000-of-00002.parquet}

@@ -1,3 +1,3 @@
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-size 251088060
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+size 26120836

nr_aromatase_tox21-multimodal/{train-00000-of-00003.parquet → train-00001-of-00002.parquet}

@@ -1,3 +1,3 @@
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-size 355807584
+oid sha256:9d5b2a18bb3f608a2f5f9a3db416ce1c80707097d27b82dc40695e5aec6a0f75
+size 25707529

nr_aromatase_tox21-multimodal/train-00002-of-00003.parquet

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:df9fc5b604c4c9a54a124bc2bab1df0e2623e42c312739317a083e84c04c800e
-size 356554164

nr_aromatase_tox21-multimodal/{train-00001-of-00003.parquet → validation-00000-of-00001.parquet}

@@ -1,3 +1,3 @@
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-size 356103823
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+size 8807271