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Jan, 2017
迈向AlphaChem：树搜索与深度神经网络策略的化学合成规划
Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies
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Marwin Segler, Mike Preuß, Mark P. Waller
TL;DR
本文提出把反合成建模为马尔可夫决策过程，并结合深度神经网络策略和蒙特卡罗树搜索算法，表现比传统手工启发式算法更好。
Abstract
retrosynthesis
is a technique to plan the chemical synthesis of
organic molecules
, for example drugs, agro- and fine chemicals. In
retrosynthesis
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