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README.md

@@ -42,6 +42,14 @@ configs:
     path: qm9/validation-*
   - split: test
     path: qm9/test-*
+- config_name: qm9-smiles
+  data_files:
+  - split: train
+    path: qm9-smiles/train-*
+  - split: validation
+    path: qm9-smiles/validation-*
+  - split: test
+    path: qm9-smiles/test-*
 - config_name: zinc-12k
   data_files:
   - split: train
@@ -218,6 +226,27 @@ dataset_info:
     num_examples: 10831
   download_size: 42608049
   dataset_size: 330334892
+- config_name: qm9-smiles
+  features:
+  - name: mol_id
+    dtype: int64
+  - name: smiles
+    dtype: string
+  - name: target
+    list: float32
+    length: 19
+  splits:
+  - name: train
+    num_bytes: 16756685
+    num_examples: 110000
+  - name: validation
+    num_bytes: 1524139
+    num_examples: 10000
+  - name: test
+    num_bytes: 1652172
+    num_examples: 10831
+  download_size: 14548420
+  dataset_size: 19932996
 - config_name: zinc-12k
   features:
   - name: mol_id

qm9-smiles/test-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f757561da44908ef57618eaea55998497cc7e08426c2b9d73141715535602919
+size 1394243

qm9-smiles/train-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:080dc5085d0ce418770db0221ef372d17b64f5e3e8d8c51297cd0e980080a8de
+size 11862706

qm9-smiles/validation-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:144376bf76044f0574a06e43241e15239797f977cf55b103a6d7473fa6cd055b
+size 1291471