Graph Energy-based Model for Molecular Graph GenerationDownload PDF

Feb 26, 2021 (edited Apr 25, 2021)EBM_WS@ICLR2021 OralReaders: Everyone
  • Keywords: molecular graph generation
  • TL;DR: We propose GEM, an EBM-based molecular graph generation method
  • Abstract: We present Graph Energy-based Model (GEM), an energy-based model for molecular graph generation. GEM uses dequantization and gradient symmetrization to incorporate generation by stochastic gradient Langevin dynamics for graph representation that is discrete and includes symmetric constraint. Experimental results show that \gem can comparably design compounds as other deep generative approaches.
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