Supplementary Material AAdditional Results

A.1 Molecule Design We present more examples of generated molecules by our method and the CNN baseline liGAN. We select 6 molecules with highest binding affinity for each method and each binding site. The 3 additional binding sites are selected randomly from the testing set. By comparing the samples from two methods, we can find that the 3D molecules generated by our method are generally more realistic, while molecules generated by the baseline have more erroneous structures, such as bonds that are too short and angles that are too sharp. Besides, molecules generated by our method are more diverse, while the 3D atom configurations generated by the baseline are often similar.