Molecule3D
收藏arXiv2025-09-30 收录
下载链接：
https://github.com/divelab/moleculex/tree/molx/molecule3d
下载链接
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资源简介：
该数据集是从PubChemQC中提取的，包含了分子的三维构象信息。然而，由于二维拓扑结构与三维构象之间存在某些不匹配的情况，这部分数据未被包含在PCQM4Mv2中。该数据集的任务是进行分子表示学习。
This dataset is extracted from PubChemQC and contains three-dimensional conformation information of molecules. However, due to certain mismatches between 2D topological structures and 3D conformations, this portion of data was not included in PCQM4Mv2. The task of this dataset is molecular representation learning.
提供机构：
PubChemQC
