BriefGPT.xyz
Jun, 2021
自我改进的合成逆合成规划
Self-Improved Retrosynthetic Planning
HTML
PDF
Junsu Kim, Sungsoo Ahn, Hankook Lee, Jinwoo Shin
TL;DR
提出一种以深度神经网络为基础的框架,应对合成目标分子时所需考虑的现实反应和可行建筑基元,以及优化生成的反应路径,实验结果显示该方法提高了反应路径的解决成功率。
Abstract
retrosynthetic planning
is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using
→