structure-epflai/nmrexp
收藏资源简介：
该数据集包含化学分子和核磁共振（NMR）相关数据，用于化学信息学和机器学习应用。数据特征包括分子SMILES表示、NMR类型、频率、溶剂、位移文本、注释和处理信息，以及原子编号等。数据集提供三种配置：full（完整数据，约337万样本）、ml_ready（机器学习就绪数据，约285万样本）和validated（验证数据，包含训练和测试集，共500样本），支持分子结构分析和NMR谱图预测等任务。
This dataset contains chemical molecule and nuclear magnetic resonance (NMR) related data for cheminformatics and machine learning applications. Features include molecular SMILES representations, NMR type, frequency, solvent, shift text, notes, processed information, and atom numbers. The dataset offers three configurations: full (complete data, approximately 3.37 million examples), ml_ready (machine learning-ready data, approximately 2.85 million examples), and validated (validation data with train and test splits, totaling 500 examples), supporting tasks such as molecular structure analysis and NMR spectrum prediction.
