Add paper link and GitHub repository to dataset card

README.md

@@ -1,7 +1,10 @@
 ---
 license: cc-by-4.0
+size_categories:
+- 1K<n<10K
 task_categories:
-- tabular-regression
+- other
+pretty_name: SupraBench Binding Affinity (Comprehensive Anchor)
 tags:
 - chemistry
 - supramolecular
@@ -9,9 +12,6 @@ tags:
 - host-guest
 - smiles
 - molecular-structures
-pretty_name: SupraBench Binding Affinity (Comprehensive Anchor)
-size_categories:
-- 1K<n<10K
 configs:
 - config_name: default
   data_files:
@@ -21,6 +21,10 @@ configs:
 
 # SupraBench Binding Affinity — Comprehensive Anchor Dataset
 
+This dataset is part of the paper [SupraBench: A Benchmark for Supramolecular Chemistry](https://huggingface.co/papers/2606.13477).
+
+Official code: [https://github.com/Tianyi-Billy-Ma/SupraBench](https://github.com/Tianyi-Billy-Ma/SupraBench)
+
 Each row is a host–guest **binding-affinity record** from SupraBench, enriched with
 full molecular-structure data for **both** the host and the guest (SMILES, a 2D
 depiction, and a 3D conformer) plus the **experimental environment** (solvent,
@@ -73,6 +77,8 @@ structure). 2D depictions are embedded inline; 3D conformers ship as repo files.
 > Each record links to them through the `host_3d_basename` and `guest_3d_basename`
 > columns, where the file path is `structures_3d/<basename>.{xyz,sdf,pdb}`.
 
+### Sample Usage
+
 Download a record's 3D structures programmatically:
 
 ```python
@@ -118,4 +124,4 @@ fields; the per-molecule status is in `failures.csv`.
 
 Derived from [SupraBank](https://suprabank.org/) (CC-BY-4.0),
 [PubChem](https://pubchem.ncbi.nlm.nih.gov/), and
-[OPSIN](https://github.com/dan2097/opsin). Released under CC-BY-4.0.
+[OPSIN](https://github.com/dan2097/opsin). Released under CC-BY-4.0.