Corpus ID: 210920362

GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation

@article{Shi2020GraphAFAF,
  title={GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation},
  author={Chence Shi and Minkai Xu and Zhaocheng Zhu and Weinan Zhang and Ming Zhang and Jian Tang},
  journal={ArXiv},
  year={2020},
  volume={abs/2001.09382}
}
Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep generative models, in this paper we propose a flow-based autoregressive model for graph generation called GraphAF. GraphAF combines the advantages of both autoregressive and flow… Expand
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