TL;DR通过采用 Fragment-Based Drug Design 范例生成小分子结构语言模型并进行分子生成,大幅提高了分子的有效性和独特性,达到了基于图像的模型的最佳表现。
Abstract
molecule generation is a challenging open problem in cheminformatics.
Currently, deep generative approaches addressing the challenge belong to two
broad categories, differing in how molecules are represented. One