Upgrade to Pro
— share decks privately, control downloads, hide ads and more …
Speaker Deck
Features
Speaker Deck
PRO
Sign in
Sign up for free
Search
Search
コンペティションから見るAI創薬/AI drug discovery in the view ...
Search
m_mochizuki
March 18, 2019
Research
1.6k
2
Share
Embed
Copy iframe code
Copy JS code
Copy link
Start on current slide
コンペティションから見るAI創薬/AI drug discovery in the view of competitions
日本オミックス医学会シンポジウム 発表資料
場所: 東京医科歯科大学
日付: 2019/3/18
2018/3/20 誤記修正
2018/3/21 誤記修正
m_mochizuki
March 18, 2019
More Decks by m_mochizuki
See All by m_mochizuki
SIGNATE: 日本取引所グループ ファンダメンタルズ分析チャレンジ 1位解法 / the 1st place solution of JPX Fundamentals Analysis Challenge on SIGNATE
m_mochizuki
4
14k
SIGNATE: 日本取引所グループ ファンダメンタルズ分析チャレンジ 暫定1位解法 / the provisional 1st place solution of JPX Fundamentals Analysis Challenge on SIGNATE
m_mochizuki
3
9.9k
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
m_mochizuki
1
1.3k
Other Decks in Research
See All in Research
某助成金プロジェクト採択に向けて企業研究所のアウトリーチ専任者がやったこと
afroscript
0
110
JICA QUEST 共創×革新プログラム Impact Report(海ノ向こうコーヒー)
ontheslope
0
190
nlp2026 In-Context Learningに基づく経路案内のための地理的知識の活用方法に関する検討
takashiinui
0
110
多様なデータを許容し学習し続ける模倣学習 / Advanced Imitation Learning for VLA
prinlab
0
240
Language and AI
ayaniwa
0
170
Dual Quadric表現を用いた動的物体追跡とRGB-D・IMU制約の密結合によるオドメトリ推定
nanoshimarobot
0
440
(SIGQS17) Frasco-VS:フラグメントに基づく薬剤候補化合物選抜の量子アニーリングによる実現
keisukeyanagisawa
PRO
0
160
Cross-Media Information Spaces and Architectures
signer
PRO
0
310
言語モデルから言語について語る際に押さえておきたいこと
eumesy
PRO
6
2.5k
Harness Engineering and Al Agent
kzinmr
3
1.8k
COFFEE-Japan PROJECT Impact Report(Uminomukou Coffee)
ontheslope
0
240
機械学習で作った ポケモン対戦bot で 遊ぼう!
fufufukakaka
0
360
Featured
See All Featured
Evolving SEO for Evolving Search Engines
ryanjones
0
240
Technical Leadership for Architectural Decision Making
baasie
3
440
Paper Plane
katiecoart
PRO
2
52k
Connecting the Dots Between Site Speed, User Experience & Your Business [WebExpo 2025]
tammyeverts
11
970
The Organizational Zoo: Understanding Human Behavior Agility Through Metaphoric Constructive Conversations (based on the works of Arthur Shelley, Ph.D)
kimpetersen
PRO
0
390
Bootstrapping a Software Product
garrettdimon
PRO
307
120k
Balancing Empowerment & Direction
lara
6
1.2k
Cheating the UX When There Is Nothing More to Optimize - PixelPioneers
stephaniewalter
287
14k
Test your architecture with Archunit
thirion
1
2.3k
Information Architects: The Missing Link in Design Systems
soysaucechin
0
1k
Visualizing Your Data: Incorporating Mongo into Loggly Infrastructure
mongodb
49
10k
It's Worth the Effort
3n
188
29k
Transcript
a I ( M A M89 :) 3 /21 1
/ 0/ ) ) A c
s ( 21 1- 40 z ( u 76 6
7 ) ) h o 7M M AI( : 7 r a ( k c 7 i
3 IS o J P 123 32 0 J P
T 0 J P T 0 J P T 6 n 0 J P T 4 DJ PG C A 7E5 D4J A C C eB E5
P GI gGI M ci 06?5:
0 65A 4? 5 B C 84 6 76 .?4 8 11ae h M ci 2 3 gM N M ci g T M
6 AI= +.9<*!%;7BG =?4D +.1:/"(&#*
5C0 A, "(&$ = %&' )6F5C=? >@8E3 -23
<; .%7 FC*
'4 <;p53L. + '&(AE!1IBM) DK5=(FC*'40 BH1G .%7D/:36I (-"8$) .%7>@1G JD ↑ # 2?, )9
1
1 0 0 n RAK ) S2 AK K n
g 1 0 Ra Ra 0 5 Q e ( 425 %10/7& (! * , 10/(! $%)+.# # " 425 'Kaggle(063(-
1 n eh a kGn f R / :/ V
Fod eh aFH lm g Sb RHMS A n V . :/ i eh a cS A p 2 / /: / ./: :.
M ,1 42 , 2 , 0 0 9 22
3. n ? n : AC
None
4 1 #)$ ' !%( * $
(Convolutional Neural Network) $ %" & &
1 $)& (" Fingerprint/Descriptor % & (Graph
Convolutional Neural Network) & ! # ' '
n 1 G 6 C n N : Altae-Tran et
al, ACS Cent. Sci.,2017,3(4), pp 283–293
n ( ) P O N B A n I
24 0 2 1 1 Virtual screening… 1 2 3
n N G n K C 967 ( #
&).0 *! "%*@ =1;=>* *(400) 4?:<A5).0 “”* */$, 862?3' +(-OK
7 8 T d fng ] N mi a M
hmi ] C [ Ct ep r a 21 . ? 0 ?9 5 ( ) ) ( )( 02 s y , 9 T u CG ] NaY I
( 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 ) ):
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 ) 1 ) (0( 72 n 0 3 0 0
2 ( 7 )1)0 3 5
IMSBIO () ( ) 1 8 1 Univ-shizuoka 1 PFDrug ()Preferred Networks 1 kiharalab 1 1 Graph CNN
1 0
38 5 120 n 0 u ”Taklbe : () :.
00 1Tcn n s T n p w Th cn dg I I “ L ing n r P v T ng D n T t p o y 2 8: : .2 1 2 - // /: 0:
)0 3 6 ( 2 1 n Lel an f
LN b i - b i -/) - n U N gc d - s n D - b i ( 1) -1- P t ( 1) ) vo el an (
)0 37 ( 2 1 n 24 9: 9 0
4 n 1 9 9 56 8 2 3 W 2 9 4 O O O !!!
9 21 n e l ( g n K n
) a )
20 2 3 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
1 3 n ( ) ) n : )
X 8 T 9 8. A T 9 8. A
T 9 8. A 0 3 T . 9? A 5 2
( • 9) : / 51) 5 • 1 55
5 2 1:023/ 5