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