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2018/5/4 Journal Club J 1
J
D AI C
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•
• /4 9 . 2 267 6 /9:6 1 6 /4 : 1 4 6
• 04 6 , &
• 8 - 4 6 5 4 95 6 4 6& ,
2018/5/4 Journal Club H 2
2018/5/4 Journal Club 3
•
(retrosynthesis)
•
2 30
+
+
2018/5/4 Journal Club a 4
M. H. S. Segler M. Preuss M. P. Waller
• 2 :2; 7 ( :; T
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2 0 2;1 ; : 1 ; 7
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• M 5
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6 D
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2018/5/4 Journal Club k 5
Lee Sedol
Geoffrey Hinton
2018/5/4 Journal Club 6
MCTS DNN
MCTS: Monte Carlo Tree Search
DNN: Deep Neural Network
2018/5/4 Journal Club 7
Reaxys 1240 2 (
)
:
→ ( )
:
→ ( ; )
• 0 9
U C
• O
• C
2018/5/4 Journal Club A 8
O
O
AUROC: Area Under the Receiver Operation Characteristic curve
ROC R
.
⇔AUROC( ) 1
• I -
2018/5/4 Journal Club 9
2018/5/4 Journal Club 10
• F-E C -4 PC -
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E
In-scope
(-)
2018/5/4 Journal Club 11
(A)
1
(3)
2 (2)
A
(B, C)
( 50 )
(C)
2018/5/4 Journal Club 12
• I
5
• -
0
• 4 6
•
• 5
2018/5/4 Journal Club 13
.
2018/5/4 Journal Club 1 14
• 0
•
• 3
2018/5/4 Journal Club 15
BFS: Breadth First Search
UCT: Upper Confidence bound
applied to Trees
•
• 3 2
0
0
(secs/molecule)
MCTS Neural 95.24   0.09 13.0
MC Neural 89.54   0.59 275.7
UCT Neural 87.12   0.29 30.4
BFS Neural 84.24   0.09 39.1
BFS SMILES3/2
55.53   2.02 422.1
) ( .
2018/5/4 Journal Club M 16
• W Pc 9 C
-) ( 023 6 T
• . S
• = . Pc
C N ;
=
2018/5/4 Journal Club 17
• 7
• 7
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2018/5/4 Journal Club CB 18
• ) - 0
• ( = .0 1
0 3
2018/5/4 Journal Club 19
• ( / )
3N-MCTS
• 2 30
•
( )
•
•
•
2018/5/4 Journal Club 20
•
•
• 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

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  • 1. 2018/5/4 Journal Club J 1 J D AI C @
  • 2. • • /4 9 . 2 267 6 /9:6 1 6 /4 : 1 4 6 • 04 6 , & • 8 - 4 6 5 4 95 6 4 6& , 2018/5/4 Journal Club H 2
  • 3. 2018/5/4 Journal Club 3 • (retrosynthesis) • 2 30 + +
  • 4. 2018/5/4 Journal Club a 4 M. H. S. Segler M. Preuss M. P. Waller • 2 :2; 7 ( :; T • U c M • C)7 : 1 1 1 2 : ;1 :2: 2 0 2;1 ; : 1 ; 7 7 2 2 :
  • 5. • D d n 6 : • 1 - cr tM • 2 M 6 o • M 5 • pi D 6 D • 0 H 6 e o 2018/5/4 Journal Club k 5 Lee Sedol Geoffrey Hinton
  • 6. 2018/5/4 Journal Club 6 MCTS DNN MCTS: Monte Carlo Tree Search DNN: Deep Neural Network
  • 7. 2018/5/4 Journal Club 7 Reaxys 1240 2 ( ) : → ( ) : → ( ; )
  • 8. • 0 9 U C • O • C 2018/5/4 Journal Club A 8 O O AUROC: Area Under the Receiver Operation Characteristic curve ROC R . ⇔AUROC( ) 1
  • 9. • I - 2018/5/4 Journal Club 9
  • 10. 2018/5/4 Journal Club 10 • F-E C -4 PC - I • ) ( E 4I E In-scope
  • 11. (-) 2018/5/4 Journal Club 11 (A) 1 (3) 2 (2) A (B, C) ( 50 ) (C)
  • 12. 2018/5/4 Journal Club 12 • I 5 • - 0
  • 13. • 4 6 • • 5 2018/5/4 Journal Club 13 .
  • 14. 2018/5/4 Journal Club 1 14 • 0 • • 3
  • 15. 2018/5/4 Journal Club 15 BFS: Breadth First Search UCT: Upper Confidence bound applied to Trees • • 3 2 0 0 (secs/molecule) MCTS Neural 95.24   0.09 13.0 MC Neural 89.54   0.59 275.7 UCT Neural 87.12   0.29 30.4 BFS Neural 84.24   0.09 39.1 BFS SMILES3/2 55.53   2.02 422.1
  • 16. ) ( . 2018/5/4 Journal Club M 16 • W Pc 9 C -) ( 023 6 T • . S • = . Pc C N ; =
  • 17. 2018/5/4 Journal Club 17 • 7 • 7
  • 18. () . 2018/5/4 Journal Club CB 18 • ) - 0 • ( = .0 1 0 3
  • 19. 2018/5/4 Journal Club 19 • ( / ) 3N-MCTS • 2 30 • ( ) • • •
  • 20. 2018/5/4 Journal Club 20 • • • 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