A generative model for molecule generation based on chemical reaction trees
英文摘要：
Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes for the generated molecules in practice. We propose a generative model to generate molecules via multi-step chemical reaction trees. Specifically, our model first propose a chemical reaction tree with predicted reaction templates and commercially available molecules (starting molecules), and then perform forward synthetic steps to obtain product molecules. Experiments show that our model can generate chemical reactions whose product molecules are with desired chemical properties. Also, the complete synthetic routes for these product molecules are provided.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
