• Corpus ID: 203593519

Graph Residual Flow for Molecular Graph Generation

  title={Graph Residual Flow for Molecular Graph Generation},
  author={Shion Honda and Hirotaka Akita and Katsuhiko Ishiguro and Toshiki Nakanishi and Kenta Oono},
Statistical generative models for molecular graphs attract attention from many researchers from the fields of bio- and chemo-informatics. Among these models, invertible flow-based approaches are not fully explored yet. In this paper, we propose a powerful invertible flow for molecular graphs, called graph residual flow (GRF). The GRF is based on residual flows, which are known for more flexible and complex non-linear mappings than traditional coupling flows. We theoretically derive non-trivial… 

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