2021/02/01 by Youzhi Luo, Luo, Youzhi, Keqiang Yan +3 · 16 citations
Materials Science · Computer Science · #Machine Learning in Materials Science #Advanced Graph Neural Networks #Computational Drug Discovery Methods
paper · pdf · doi:10.48550/arxiv.2102.01189
We consider the problem of molecular graph generation using deep models. While graphs are discrete, most existing methods use continuous latent variables, resulting in inaccurate modeling of discrete graph structures. In this work, we propose GraphDF, a novel discrete latent variable model for molecular graph generation based on normalizing flow methods. GraphDF uses invertible modulo shift transforms to map discrete latent variables to graph nodes and edges. We show that the use of discrete latent variables reduces computational costs and eliminates the negative effect of dequantization. Comprehensive experimental results show that GraphDF outperforms prior methods on random generation, property optimization, and constrained optimization tasks.