Add ld50_catmos-multimodal config via script

README.md

@@ -566,6 +566,58 @@ dataset_info:
     num_examples: 104158
   download_size: 689797030
   dataset_size: 10365833092.34
+- config_name: ld50_catmos-multimodal
+  features:
+  - name: IMAGE
+    dtype: image
+  - name: template
+    dtype: string
+  - name: template_original
+    dtype: string
+  - name: SMILES
+    dtype: string
+  - name: SMILES_ORIGINAL
+    dtype: string
+  - name: SELFIES
+    dtype: string
+  - name: InChI
+    dtype: string
+  - name: IUPAC
+    dtype: string
+  - name: split
+    dtype: string
+  - name: Canonical_QSARr
+    dtype: string
+  - name: CATMoS_LD50_mgkg
+    dtype: float64
+  - name: num_ghose_violations
+    dtype: int64
+  - name: num_lead_likeness_violations
+    dtype: int64
+  - name: num_lipinski_violations
+    dtype: int64
+  - name: molecular_mass
+    dtype: float64
+  - name: num_carbon_atoms
+    dtype: int64
+  - name: num_oxygen_atoms
+    dtype: int64
+  - name: log10_LD50
+    dtype: float64
+  - name: Name
+    dtype: string
+  splits:
+  - name: train
+    num_bytes: 723062373.15
+    num_examples: 61145
+  - name: test
+    num_bytes: 5406724.0
+    num_examples: 469
+  - name: validation
+    num_bytes: 3927739.0
+    num_examples: 357
+  download_size: 110718808
+  dataset_size: 732396836.15
 - config_name: nr_aromatase_tox21-multimodal
   features:
   - name: IMAGE
@@ -861,6 +913,14 @@ configs:
     path: hiv-multimodal/test-*
   - split: validation
     path: hiv-multimodal/validation-*
+- config_name: ld50_catmos-multimodal
+  data_files:
+  - split: train
+    path: ld50_catmos-multimodal/train-*
+  - split: test
+    path: ld50_catmos-multimodal/test-*
+  - split: validation
+    path: ld50_catmos-multimodal/validation-*
 - config_name: nr_aromatase_tox21-multimodal
   data_files:
   - split: train

ld50_catmos-multimodal/test-00000-of-00001.parquet

@@ -0,0 +1,3 @@
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+size 816993

ld50_catmos-multimodal/train-00000-of-00002.parquet

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+size 53357407

ld50_catmos-multimodal/train-00001-of-00002.parquet

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+size 55935887

ld50_catmos-multimodal/validation-00000-of-00001.parquet

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+oid sha256:dba7db6e7e6910cd73f604e4876b2011145fc632a0a66d28732d2981ee8c58d3
+size 608521