GEOM-Drugs

This is the GEOM-Drugs dataset; specifically the exact data used to train FlowMol. It is derived from the GEOM dataset (https://doi.org/10.1038/s41597-022-01288-4). GEOM-Drugs is a subset of GEOM. The particular splits were originally created by Clement Vignac for the Midi paper (https://github.com/cvignac/MiDi)本数据集为GEOM-Drugs数据集，即用于训练FlowMol的原始精准数据。其源自GEOM数据集（GEOM dataset），相关DOI链接为https://doi.org/10.1038/s41597-022-01288-4。GEOM-Drugs是GEOM数据集的一个子集。本次采用的特定数据集划分方式，最初由Clement Vignac为MiDi论文所创建，对应代码仓库地址为https://github.com/cvignac/MiDi。