Dataset for DiffSMol: Generating 3D Small Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance

This is the dataset repository of our paper: Generating 3D Small Binding Molecules Using Shape-Conditioned Di ffusion Models with Guidance.

This paper has been accepted by Nature Machine Intelligence.

All the results in our manuscript can be found in the paper_results.zip. For both SMG and PMG, we provided our generated molecules and their corresponding properties.

MOSES2_training_val_dataset.pkl is the processed training dataset in our model.

The arxiv preprint of our paper is available at https://arxiv.org/abs/2502.06027

本数据集仓库配套我们的研究论文：《利用带引导的形状条件扩散模型（Shape-Conditioned Diffusion Models）生成三维小分子结合配体》。
本论文已被《自然·机器智能》（Nature Machine Intelligence）录用。
本文手稿中的全部实验结果均可在paper_results.zip压缩包中获取。针对SMG与PMG，我们已提供生成的分子及其对应属性。
MOSES2_training_val_dataset.pkl 为我们模型所使用的预处理训练数据集。
本论文的arXiv预印本可通过链接 https://arxiv.org/abs/2502.06027 获取。