This work presents technical notes and tips on developing graph generative models for molecular design, as well as an overview of previous work in molecular graph generation. This work stems from the development of GraphINVENT. Technical details that could be of interest to researchers developing their own molecular generative models are discussed, including strategies for designing new models.
Recommended citation: Mercado, Rocío et al. (2020). “Practical notes on building molecular graph generative models.” Applied AI Letters.