论文标题
对分子生成深度学习模型的系统评估
A Systematic Assessment of Deep Learning Models for Molecule Generation
论文作者
论文摘要
近年来，科学界在开发具有理想特性（即药物）的新分子的深度学习模型上付出了很多努力。这在文献中提出了许多建议。但是，不同VAE方法之间的系统比较仍然缺少。因此，我们提出了一个广泛的测试床，以评估用于药物发现的生成模型，并介绍了文献中提出的许多模型获得的结果。
In recent years the scientific community has devoted much effort in the development of deep learning models for the generation of new molecules with desirable properties (i.e. drugs). This has produced many proposals in literature. However, a systematic comparison among the different VAE methods is still missing. For this reason, we propose an extensive testbed for the evaluation of generative models for drug discovery, and we present the results obtained by many of the models proposed in literature.
