jablonkagroup/spectral-dataset
收藏Hugging Face2025-10-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/jablonkagroup/spectral-dataset
下载链接
链接失效反馈官方服务：
资源简介：
这是一个包含分子光谱数据的基准数据集，名为spectral-data-790k。它包含了约794,403个分子的多种NMR和MSMS光谱特征，以及对应的SMILES和分子式信息。数据集适用于训练化学相关任务的机器学习模型。
This is a benchmark dataset of molecular spectral data named spectral-data-790k. It contains various NMR and MSMS spectral features of approximately 794,403 molecules, along with corresponding SMILES and molecular formula information. The dataset is suitable for training machine learning models for chemistry-related tasks.
提供机构：
jablonkagroup
