Designing new molecules with a set of predefined properties is a core problem
in modern drug discovery and development. There is a growing need for de-novo
design methods that would address this problem. We present MolecularRNN, the
graph recurrent generative model for molecular structures. Our model generates
diverse realistic molecular graphs after likelihood pretraining on a big
database of molecules. We perform an analysis of our pretrained models on
large-scale generated datasets of 1 million samples. Further, the model is
tuned with policy gradient algorithm, provided a critic that estimates the
reward for the property of interest. We show a significant distribution shift
to the desired range for lipophilicity, drug-likeness, and melting point
outperforming state-of-the-art works. With the use of rejection sampling based
on valency constraints, our model yields 100% validity. Moreover, we show that
invalid molecules provide a rich signal to the model through the use of
structure penalty in our reinforcement learning pipeline.

设计新分子用于解决现代药物发现和研发中的核心问题，MolecularRNN 是一种图形循环生成模型，通过对大量分子进行似然训练，生成出多样化的现实分子图。使用增强学习策略梯度算法，提供评估感兴趣属性奖励的评论家，证明与现有的方法相比，在疏水性、药物，熔点等属性上表现得更好。