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Dec, 2022
分解重组的分子图生成
Molecular Graph Generation by Decomposition and Reassembling
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Masatsugu Yamada, Mahito Sugiyama
TL;DR
本文提出了基于分解和重组的分子设计方法，通过分解分子并通过强化学习寻找理想的构建子以生成新的分子，以达到更好的分子质量以及合适的药物特性。
Abstract
Designing
molecular structures
with desired chemical properties is an essential task in
drug discovery
and
material design
. However, findi
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