Upgrade to Pro — share decks privately, control downloads, hide ads and more …

MD-DSC研究会講演資料:『機械学習コンペティションの実際とその意義』/ Practice ...

m_mochizuki
January 22, 2019

MD-DSC研究会講演資料:『機械学習コンペティションの実際とその意義』/ Practice on ML competition and its significance

2019年1月22日 医療・創薬 データサイエンスコンソーシアム研究会 講演資料

m_mochizuki

January 22, 2019
Tweet

More Decks by m_mochizuki

Other Decks in Science

Transcript

  1. -) M S C AI : a 01 /01 21

    ( c 9 ( A C D 9 9
  2. h a ( 21 1- 40 o( c A 76:

    6:7 ) ) M 7 r ( z ( k I i u 7 s
  3.       0 S 234 43

    1 S e 1 S e 1 S e 7 T 1 S e An J 6 DS GECJ 5A J AI o BE C P DS
  4. 7 n G l e n 11 y G n

    s rt ce H S 7f R e o S n 7 l g 2 1 R7 g p S l n A f S 1 0 10R d 7 n Q i S G
  5. n A B I 4 n 4 O ( )

    ONP4 Virtual screening … +(&,' !  !1 !2 !3 $  +(&,' " %!* # ) screening * # virtual screening
  6. n K  967 ( #  &).0 *! "%*@

    =1;=>*  *(400) 4?:<A5).0 “”* */$, 862?3'  +(-OK
  7. I T n 0,.. BD C7B99 icf [ L ?

    1 20 N R ( ? F ,. 7 )7 0: : 0 . 0 R ( ] YSe y [ af ] ] : 9B B D ultm h s ui gi frns ui I ] ] [ vp [d [ Mg I 1 DC ? 2 C 8 ( ) ) ( 5
  8. ( 7 2 Extended Connectivity Fingerprint Functional Connectivity Fingerprint Topological

    Torsions Atom Pairs Fingerprint RDKit Fingerprint Avalon fingerprint  !fingerprint (6) 70 Random Forest Extremely Randomized Trees Gradient Boosted Trees Multilayer perceptron Support Vector Regression  ! $)%(&' (5) 65 = 30# Elastic Net Pfinal Level 0 Level 1 "  #  1 2 ) ):
  9.  Fingerprint ECFP FCFP TT AP RDK AVLN F-Stacking RF

    0.848 0.855 0.816 0.686 0.652 0.722 0.892 ERT 0.869 0.889 0.844 0.798 0.671 0.768 0.907 GBT 0.852 0.864 0.835 0.808 0.733 0.758 0.891 MLP 0.802 0.777 0.623 0.814 0.651 0.712 0.895 SVR 0.856 0.852 0.688 0.763 0.662 0.693 0.877 L-Stacking 0.890 0.911 0.870 0.881 0.799 0.846 0.930 FL-Stacking   Level0 ROC-AUC  (3 )1)072 n 0 3 0 0
  10. 1 n o y mls))(,D ipF e n )- JA

    H DN TB a e a n AB a e R )-0 1 18 2 6 1 - 6 1 0 1 r tqR ni +*,  )('!  #% )('!  " $&    +*,
  11. 1 5 n C ( 2 N3 8B? T DG

    1 ) ) )1 1 ) ) ) ) 1 1 ) ) ) ) )1 1 1 1 1 1 1 6 A B 0 T DG 1 ) ) ) ) ) 1 1 ) ) ) 1 1 ) ) ) ) ) )1 1 1 1 1 1 1 0 J J :
  12. )1 ( 6 1 3 n WR N TF.::A, c

    n TF 22 a .2 32 iJ M eb gd h , A .: 1 5: B D8 , 0 /B: 2 CDB: C:8 ) (
  13. B (A N 7 /: 7 n 5,-* 3/ %'

    0)!(%'23/"1470)6 .#$+#  &  ) D 7 /: 7 7 /: 7J 1
  14. 1 8 B F J D n 0. 1 1

    F : D B A 1 0 0 0 0.00 0.00 C 0 1 0 0 1.00 0.00 T 0 0 0 1 0.99 0.00 T 0 0 0 1 0.99 0.00 … G 0 0 1 0 0.41 0.00 A 1 0 0 0 0.00 0.00 ()
  15. 1 ( : 2 DJ B ) 9 n t

    i D c Ai D A A he N D ? ? rs Aam n t ul o u Ai ? n D ( ( ) A Aam
  16. : B 2 n A- U O10 26 . 0

    n 2 . 8 0 ( J D : ) : (0)2 : 4 C A R
  17. 9B 00.1 5 AB: D 6 O C D J

    C D C D ia k S 98 32 -4 ) ( n C - D n cg 3 ia k n B e N d n
  18.        n - 2

    i I a v L ( we IT s I . 0 228 8 c n ) ) uhn yp n c bD I n log P r c bD t I d k( : ( . 0 .8 / 11 . 1 2
  19. 4 2 n 3 t 1 o r ru 2

    a i 1 o ru ) 2 l1 ru 1es 2 1 r f K2 n (( h g g K2
  20. 1 2 6 1 3 .(2 n 0 n 0

    3 ) 2 n 0 0 1 1 3 n n 0 1 2