Update README.md

README.md

@@ -11,16 +11,24 @@ size_categories:
 tags:
 - drug discovery
 - bioassay
-dataset_summary: A comprehensive disease and target-based dataset with 1.4 million
-  molecules, collected from PubChem to accelerate molecular machine learning for better
+dataset_summary: >-
+  A comprehensive disease and target-based dataset with 1.4 million molecules,
+  collected from PubChem to accelerate molecular machine learning for better
   drug discovery.
-citation: "@article{KeshavarziArshadi2022,\n title = {MolData,  a molecular benchmark\
-  \ for disease and target based machine learning},\n volume = {14},\n ISSN = {1758-2946},\n\
-  \ url = {http://dx.doi.org/10.1186/s13321-022-00590-y},\n DOI = {10.1186/s13321-022-00590-y},\n\
-  \ number = {1},\n journal = {Journal of Cheminformatics},\n publisher = {Springer\
-  \ Science and Business Media LLC},\n author = {Keshavarzi Arshadi,  Arash and Salem,\
-  \  Milad and Firouzbakht,  Arash and Yuan,  Jiann Shiun},\n year = {2022},\n month\
-  \ = mar \n}"
+citation: |-
+  @article{KeshavarziArshadi2022,
+   title = {MolData,  a molecular benchmark for disease and target based machine learning},
+   volume = {14},
+   ISSN = {1758-2946},
+   url = {http://dx.doi.org/10.1186/s13321-022-00590-y},
+   DOI = {10.1186/s13321-022-00590-y},
+   number = {1},
+   journal = {Journal of Cheminformatics},
+   publisher = {Springer Science and Business Media LLC},
+   author = {Keshavarzi Arshadi,  Arash and Salem,  Milad and Firouzbakht,  Arash and Yuan,  Jiann Shiun},
+   year = {2022},
+   month = mar 
+  }
 dataset_info:
   config_name: MolData
   features:
@@ -32,7 +40,7 @@ dataset_info:
     dtype: string
   - name: AID
     dtype: string
-  - name: Y
+  - name: 'Y'
     dtype: int64
   splits:
   - name: train
@@ -151,4 +159,20 @@ Split and evaluate the catboost model
     
     scores = regression_suite.compute(
         references=split_featurised_dataset["test"]['Y'],
-        predictions=preds["cat_boost_regressor::Y"])    
+        predictions=preds["cat_boost_regressor::Y"])  
+
+
+### Citation
+@article{KeshavarziArshadi2022,
+ title = {MolData,  a molecular benchmark for disease and target based machine learning},
+ volume = {14},
+ ISSN = {1758-2946},
+ url = {http://dx.doi.org/10.1186/s13321-022-00590-y},
+ DOI = {10.1186/s13321-022-00590-y},
+ number = {1},
+ journal = {Journal of Cheminformatics},
+ publisher = {Springer Science and Business Media LLC},
+ author = {Keshavarzi Arshadi,  Arash and Salem,  Milad and Firouzbakht,  Arash and Yuan,  Jiann Shiun},
+ year = {2022},
+ month = mar 
+}