BASF-AI/PubChemSMILESIsoTitleBM

---
dataset_info:
features:
- name: title
dtype: string
- name: isomeric_smiles
dtype: string
splits:
- name: test
num_bytes: 736013
num_examples: 7070
download_size: 351601
dataset_size: 736013
configs:
- config_name: default
data_files:
- split: test
path: data/test-*
license: cc-by-nc-sa-4.0
language:
- en
pretty_name: PubChem Isomeric SMILES and Titles Bitext Mining
tags:
- chemistry
- pubchem
- SMILES
- chemteb
size_categories:
- 1K<n<10K
---
# PubChem Isomeric SMILES and Titles Bitext Mining
This dataset contains two separate lists: one of isomeric SMILES strings and the other of corresponding entity titles, both sourced from PubChem ([ChEBI](https://www.ebi.ac.uk/chebi/) source). The task is to identify matching pairs between the SMILES strings and the titles, where each SMILES string from the first list should be aligned with its corresponding entity title from the second list. The dataset is intended for bitext mining tasks, where the goal is to correctly retrieve the matching title for each chemical entity represented by its SMILES string, providing a valuable resource for chemical entity alignment and retrieval tasks.

dataset_info:
特征:
- 名称: 标题
数据类型: 字符串
- 名称: 异构SMILES
数据类型: 字符串
划分:
- 名称: 测试集
字节数: 736013
样本数: 7070
下载大小: 351601
数据集总大小: 736013
配置项:
- 配置名称: 默认配置
数据文件:
- 划分: 测试集
路径: data/test-*
许可证: cc-by-nc-sa-4.0
语言:
- 英语
pretty_name: PubChem 异构SMILES与标题双文本挖掘数据集
tags:
- 化学
- PubChem
- SMILES
- chemteb
size_categories:
- 1K<n<10K
---
# PubChem 异构SMILES与标题双文本挖掘数据集
本数据集包含两个独立列表：其一为异构SMILES（isomeric SMILES）字符串列表，其二为对应的实体标题列表，二者均源自PubChem数据库，数据来源为[ChEBI](https://www.ebi.ac.uk/chebi/)。其核心任务为识别SMILES字符串与标题间的匹配对，即需将第一个列表中的每条SMILES字符串与第二个列表中对应的实体标题进行对齐匹配。本数据集专为双文本挖掘（bitext mining）任务设计，目标是为每条由SMILES字符串表征的化学实体精准检索到其匹配的标题，可为化学实体对齐与检索任务提供极具价值的研究资源。