Planning chemical syntheses with deep neural networks and symbolic AI ディープニューラルネットワークと記号的AIを用いた化学合成計画法

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MCTS: Monte Carlo Tree Search
DNN: Deep Neural Network

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BFS: Breadth First Search
UCT: Upper Confidence bound
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MC Neural 89.54 0.59 275.7
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BFS SMILES3/2
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• D. Silver, et al., “Mastering the game of Go with deep neural networks and tree
search,” Nature 529, 2016
• , “ AI ,” , 2017
• Deep Learning
https://kivantium.net/deep-for-chem
• ROC
https://qiita.com/kenmatsu4/items/550b38f4fa31e9af6f4f
• Highway
Networks
http://s0sem0y.hatenablog.com/entry/2017/05/28/230208