raphavlas/qm9
收藏Hugging Face2025-01-23 更新2025-02-15 收录
下载链接：
https://hf-mirror.com/datasets/raphavlas/qm9
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资源简介：
QM9数据集包含大约130k个最多含有9个原子的分子，每个分子具有15个通过DFT计算和5个通过rdkit启发式方法计算得到的属性。该数据集用于基于属性的条件生成测试或属性预测。数据集仅保留了分子的smiles编码作为结构信息，去除了原子位置信息。
The QM9 dataset contains around 130k molecules with up to 9 atoms, each having 15 properties calculated by DFT and 5 properties calculated by rdkit heuristic methods. It is used for testing conditional generation based on properties or property prediction. The dataset retains only the smiles encoding of the molecules as structural information, removing atomic position information.
提供机构：
raphavlas
