Card: base/cot/fewshot splits, add metadata + paper link + usage (supersedes PR)

README.md

@@ -1,4 +1,16 @@
 ---
+license: cc-by-4.0
+task_categories:
+- text-generation
+language:
+- en
+tags:
+- chemistry
+- supramolecular
+- host-guest
+- molecular-recognition
+- llm-benchmark
+pretty_name: 'SupraBench: Binding Affinity Prediction (BAP)'
 dataset_info:
   features:
   - name: id
@@ -34,10 +46,6 @@ dataset_info:
 configs:
 - config_name: default
   data_files:
-  - split: test
-    path: data/test-*
-  - split: cb7
-    path: data/cb7-*
   - split: base
     path: data/base-*
   - split: cot
@@ -46,6 +54,7 @@ configs:
     path: data/fewshot-*
 ---
 
+
 # SupraBench
 
 **SupraBench** is the first benchmark for evaluating large language models on
@@ -75,9 +84,31 @@ domain-adaptive pretraining (DAPT).
 | [`SupraBench/EU-PMC`](https://huggingface.co/datasets/SupraBench/EU-PMC) | Text corpus | 16M-token supramolecular corpus for DAPT |
 | [`SupraBench/Binding-Affinity`](https://huggingface.co/datasets/SupraBench/Binding-Affinity) | Comprehensive anchor | per-record binding data + host/guest SMILES, 2D, 3D, environment |
 
-Each task dataset has a `test` split (merged records) and a `cb7` split (the
-CB[7] supplement, for add-on evaluation). Each `base`/`fewshot`/`cot` rendering is
-tagged by the `prompt_strategy` field.
+Each task dataset is partitioned by prompting strategy into three splits:
+`base`, `cot`, and `fewshot` (the strategy is also recorded in the
+`prompt_strategy` column). The CB[7] generalization records are a subset of every
+split and remain identifiable by host name.
+
+## Usage
+
+```python
+from datasets import load_dataset
+
+# prompting-strategy split: "base" | "cot" | "fewshot"
+ds = load_dataset("SupraBench/bap", split="cot")
+print(ds[0]["question"])   # fully rendered prompt
+print(ds[0]["answer"])     # reference label
+```
+
+To run the benchmark end-to-end (inference + scoring) see the
+[code repository](https://github.com/Tianyi-Billy-Ma/SupraBench):
+
+```bash
+uv run python src/main.py \
+    --task-config  configs/tasks/bap_base.yaml \
+    --model-config configs/models/openrouter_qwen35_27b.yaml \
+    --output-dir   outputs/
+```
 
 ## Dataset statistics