GraphEBM: Molecular Graph Generation with Energy-Based Models

31 Jan 2021 Meng Liu Keqiang Yan Bora Oztekin Shuiwang Ji

We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models. In this work, we propose GraphEBM to generate molecular graphs using energy-based models... (read more)

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