Here, we firstly compared the performance of Diff-Shape with different 3D shape conditions. We randomly selected ten molecules from test set as references to generate 3D molecules. The validity, uniqueness and novelty of 1,000 Diff-Shape generated molecules with 7 types of shape condition are as listed in Table (for mixed point cloud, an additional noise level of 0.4 was used), while the 𝑆𝑖𝑚 I and 𝑆𝑖𝑚 JK are as shown in Figure . As a comparison, the unconditioned MIDI generation results are also provided.