Mohammad Sajjad Ghaemi, Hang Hu, Anguang Hu, Hsu Kiang Ooi
TL;DR通过使用自编码器将分子结构转换为潜在空间,再通过在高 QED 分子周围构建凸包来限制搜索空间,以优化分子设计和发现新的化学结构。
Abstract
Optimizing molecular design and discovering novel chemical structures to meet
certain objectives, such as quantitative estimates of the drug-likeness score
(QEDs), is NP-hard due to the vast combinatorial design