For each molecule 𝑀 in training set, it was trained by using its own shape graph 𝐺 52 = {𝑉 2 , 𝐸 2 , 𝑅 2 } as the basis of creating shape condition. To increase the transferability of Diff-Shape model, we added noise on both 𝑉 2 , 𝐸 2 and 𝑅 2 with a standard deviation of 0.3 in default, and various fuzzy operations were adopted to construct shape conditions. For fuzzy operations on the mixed point cloud level, the connections between atoms are randomly masked with a ratio of 0.5. The weights of components in loss function on atom type 𝐴, formal charge 𝐶 , edge 𝐸 and coordinate 𝑅 are 3.0, 0.4, 1.0 and 2.0, respectively. The maximal diffusion step was set to 1000.