QizhiPei/e3fp-pubchemqc-prop
收藏Hugging Face2025-09-02 更新2025-10-25 收录
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https://hf-mirror.com/datasets/QizhiPei/e3fp-pubchemqc-prop
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资源简介：
3D-MolT5是一个用于分子文本建模的数据集，它包含了分子的离散结构信息。数据集分为训练集、验证集和测试集，共有超过246万条训练数据，以及3万条验证和测试数据。数据集字段包括idx_3d、task、smiles、instruction、output、molecule_fp和selfies等，涵盖了分子的三维索引、任务类型、SMILES表示、指令、输出、分子指纹和SELFIES表示等信息。
3D-MolT5 is a dataset for molecule-text modeling, which includes discrete structural information of molecules. The dataset is divided into training, validation, and test sets, with a total of over 2.46 million training data entries, and 30,000 validation and test data entries. The dataset fields include idx_3d, task, smiles, instruction, output, molecule_fp, and selfies, covering 3D indices, task types, SMILES representations, instructions, outputs, molecular fingerprints, and SELFIES representations of molecules.
提供机构：
QizhiPei
