Molecular generation is an important tool for new materials discovery and drug design. It aims to create new structures with desirable properties. However, traditional methods can take a long time and are expensive. For example, the estimated expenditure for a new drug from design to production ranges from $314 million to $ 2.8 billion and keeps rising and it usually takes over 12 years to develop a new drug with suitable bioavailability. It has been estimated that nearly 10 23 ~10 60 potential drug-like molecules are synthesizable in chemical space, wherein only 10 8 ~10 10 molecules have already been synthesized. It is extremely time-consuming to identify novel drugs via brute-force high-throughput screening and human intuition can bias small molecule searches thereby missing novel molecules with optimal properties. Recently, generative models are opening new pathways for molecular generation. Examples include generative models based on SMILES strings, like the variational autoencoder (VAE)based and Sequence to Sequence Autoencoder (seq2seq AE)-based ; 3D full-molecule generative models, such as molGAN, GraphRNN 8 as well as scaffold-based generative models, like DeepScaffold 9 and EMPIRE . To the best of our knowledge, however, all previous work was aimed at generating small organic molecules. The introduction of metal ions into a biological system has promising applications in clinical therapy and diagnostics. In 1965 Barnett Rosenberg et al. at Michigan State University serendipitously discovered the anticancer properties of cisplatin which kickstarted modern research on metallodrugs. Unlike organic drugs, metal-based agents have versatile electronic and structural properties. The flexible oxidation state of the metal enables it to coordinate with different types of ligands in various geometries. Such flexibility also offers novel reaction mechanisms, such as ligand exchange, metal/ligand-based redox activity and photoactivation. With these unique reaction pathways, metallodrugs can easily bind with DNA or proteins at target sites to cause structural lesions, ultimately resulting in cellular apoptosis. Metallodrugs can also modulate the proliferation of tumor cells via catalyzing chemical transformations in vivo. In both cases, the metal is the foci of the metallodrug and tunes the 3D shape of small organic ligands attached to the metal center.