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README.md

@@ -5,21 +5,59 @@ tags:
   - supramolecular
   - host-guest
   - molecular-recognition
+  - macrocyclic
 size_categories:
   - 100K<n<1M
+configs:
+  - config_name: default
+    data_files:
+      - split: raw
+        path: data/raw-*.parquet
+      - split: filtered
+        path: data/filtered-*.parquet
 ---
 
 # EU-PMC Supramolecular Chemistry Corpus
 
-A broad collection of titles and abstracts from Europe PMC matched by 19 keyword-based search topics covering supramolecular chemistry (supramolecular, host-guest, self-assembly, molecular recognition, cyclodextrin, crown ether, calixarene, cucurbituril, pillararene, rotaxane, catenane, dendrimer, MOF, non-covalent interactions, molecular cage, inclusion complex, supramolecular polymer, metallosupramolecular, macrocyclic). This dataset includes both open-access and paywalled articles' abstracts, since PubMed IDs (PMIDs) cover all PubMed entries regardless of full-text access.
+A collection of titles and abstracts from Europe PMC for supramolecular chemistry research.
+Two splits are provided:
+
+- **raw** (~420K articles): Unfiltered superset matched by 19 keyword-based search topics on Europe PMC
+  (supramolecular, host-guest, self-assembly, molecular recognition, cyclodextrin, crown ether,
+  calixarene, cucurbituril, pillararene, rotaxane, dendrimer, MOF, non-covalent, molecular cage,
+  inclusion complex, supramolecular polymer, metallosupramolecular, macrocyclic chemistry, and
+  binding-affinity-host queries). Includes biology/medical contamination from broad MeSH-tag matches.
+
+- **filtered** (~134K articles): High-precision subset where the title or abstract literally contains
+  one of ~440 supramolecular-specific keywords (e.g., supramolecular, cyclodextrin, [n]rotaxane,
+  cucurbit[n]uril, calix[n]arene, pillar[n]arene, MOF, COF, cage, foldamer, etc.). Two-tier negative
+  filter rejects clear biology contamination (SARS-CoV-2, T-cell, etc.). Suitable for continued
+  pre-training of language models on supramolecular chemistry domain.
 
 ## Columns
+
 - `id` (string): PubMed ID (PMID), e.g. `35305722`
 - `title` (string): Article title
 - `abstract` (string): Article abstract
 
+## Usage
+
+```python
+from datasets import load_dataset
+
+# High-precision filtered set (recommended for continued pre-training)
+ds = load_dataset("SupraBench/EU-PMC", split="filtered")
+
+# Full superset
+ds_raw = load_dataset("SupraBench/EU-PMC", split="raw")
+```
+
 ## Source
-Articles are sourced from Europe PMC (https://europepmc.org/) under their respective licenses. See https://europepmc.org/Copyright for the licensing of individual articles.
+
+Articles are sourced from Europe PMC (https://europepmc.org/) under their respective open-access
+licenses. See https://europepmc.org/Copyright for the licensing of individual articles.
 
 ## Citation
-Please cite Europe PMC: The Europe PMC Consortium. Europe PMC: a full-text literature database for the life sciences and platform for innovation. Nucleic Acids Research, 2014.
+
+The Europe PMC Consortium. Europe PMC: a full-text literature database for the life sciences and
+platform for innovation. *Nucleic Acids Research*, 2014.

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