Update README.md

README.md

@@ -47,45 +47,30 @@ tags:
 - medical
 ---
 # DrugReasoner Dataset
+This dataset contains a curated collection of approved (Phase IV clinical trial) and unapproved (pre-clinical trial) small molecules from the ChEMBL database, annotated for drug approval status. It was designed for training and evaluating DrugReasoner, a reasoning-augmented LLM for drug approval prediction.
 
-<!-- Provide a quick summary of the dataset. -->
-This dataset contains small molecules from the ChEMBL database, annotated for drug approval status.
+*   **Label:** `1` for approved drugs, `0` for unapproved small molecules.
+*   **Features:** Each molecule is paired with its five most similar approved and unapproved molecules, based on a similarity metric.
+*   **Source:** All data were retrieved from ChEMBL database.
+*   **Purpose:** To support research in drug approval prediction, molecular reasoning, and interpretable AI in drug discovery.
 
-*   **Label:** `1` for approved drugs, `0` for unapproved compounds.
-*   **Features:** For each molecule, the dataset includes the five most similar approved and unapproved compounds based on a similarity metric.
-*   **Source:** All data was retrieved from the ChEMBL database.
-*   **Purpose:** This dataset was created to train and evaluate the DrugReasoner model for predicting drug approval.
+# Data verification and processing
+A dataset of small molecules was obtained from the ChEMBL database (version 35) including approved molecules in Phase IV clinical trials and molecules in the preclinical phase. Child molecules were replaced by their parent compounds to avoid duplication. A subset of 2,255 approved and 2,255 unapproved molecules was created by random undersampling of the unapproved class. The simplified molecular input line entry system (SMILES) structure was retrieved, and strings were canonicalized using RDKit (version 2023.9.5).
+The dataset was partitioned into training, validation, and test subsets (8:1:1) using a stratified sampling strategy to maintain class distribution across all splits. 
+An independent external dataset includes data presented in the ChemAP paper (Cho, C. et al., 2024). This dataset contained 20 approved and 8 unapproved drugs. Three approved drugs overlapping with the training, validation, or test sets were removed, and the remaining molecules (17 approved and 8 unapproved) were used for external evaluation.
 
-For full details on the methodology and model, please see the [DrugReasoner paper](link-to-paper-here).
 
+# Citation
+If you use this dataset in your research, please cite our paper:
+```
+Ghaffarzadeh-Esfahani, M., Motahharynia, A*., Yousefian, N., Mazrouei, N., Ghaisari, J., & Gheisari, Y. 
+DrugReasoner: Interpretable Drug Approval Prediction with a Reasoning-augmented Language Model.
+arXiv:2508.18579 (2025). https://doi.org/10.48550/arXiv.2508.18579
+```
 
-### Recommendations
-
-<!-- This section is meant to convey recommendations with respect to the bias, risk, and technical limitations. -->
-
-Users should be made aware of the risks, biases and limitations of the dataset. 
-
-### Citation 
-
-<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->
-
-**BibTeX:**
-
-[More Information Needed]
-
-**APA:**
-
-[More Information Needed]
-
-### Glossary 
-
-SMILES : Simplified Molecular Input Line Entry System
-
-
-### Datast Card Author
+## Datast Card Author
 [Mohammadreza Ghaffarzadeh-Esfahani](https://huggingface.co/Moreza009)
 
-
-### Dataset Card Contact
+## Dataset Card Contact
 You can contact with the Corresponding author of the paper:
-alimotahharynia@gmail.com
+Ali Motahharynia (alimotahharynia@gmail.com)