MolGAN: An implicit generative model for small molecular graphs

eep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is pos-sible to side-step expensive search procedures in the discrete and vast space of chemical structures. We introduce MolGAN, an implicit, likelihood-free generative model for small molecular graphs that circumvents the need for expensive graph matching procedures or node ordering heuris-tics of previous likelihood-based methods. Our method adapts generative adversarial networks (GANs) to operate directly on graph-structured data. We combine our approach with a reinforce-ment learning objective to encourage the genera-tion of molecules with specific desired chemical properties. In experiments on the QM9 chemi-cal database, we demonstrate that our model is capable of generating close to 100% valid com-pounds. MolGAN compares favorably both to recent proposals that use string-based (SMILES) representations of molecules and to a likelihood-based method that directly generates graphs, al-beit being susceptible to mode collapse.