Graph Energy-based Model for Molecular Graph GenerationDownload PDF

26 Feb 2021, 17:38 (modified: 25 Apr 2021, 17:22)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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