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
2
1.5k
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
Tweet
Share
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
10k
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
9.1k
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
1.1k
Other Decks in Research
See All in Research
情報処理学会関西支部2024年度定期講演会「自然言語処理と大規模言語モデルの基礎」
ksudoh
10
2.6k
Human-Informed Machine Learning Models and Interactions
hiromu1996
2
580
打率7割を実現する、プロダクトディスカバリーの7つの極意(pmconf2024)
geshi0820
0
360
20241226_くまもと公共交通新時代シンポジウム
trafficbrain
0
430
Retrieval of Hurricane Rain Rate From SAR Images Based on Artificial Neural Network
satai
3
140
Leveraging LLMs for Unsupervised Dense Retriever Ranking (SIGIR 2024)
kampersanda
2
310
コミュニティドライブプロジェクト
smartfukushilab1
0
210
資産間の相関関係を頑健に評価する指標を用いたファクターアローケーション戦略の構築
nomamist
0
140
한국어 오픈소스 거대 언어 모델의 가능성: 새로운 시대의 언어 이해와 생성
inureyes
PRO
0
230
CUNY DHI_Lightning Talks_2024
digitalfellow
0
520
PetiteSRE_GenAIEraにおけるインフラのあり方観察
ichichi
0
270
Weekly AI Agents News! 11月号 プロダクト/ニュースのアーカイブ
masatoto
0
310
Featured
See All Featured
Embracing the Ebb and Flow
colly
84
4.6k
VelocityConf: Rendering Performance Case Studies
addyosmani
328
24k
Making Projects Easy
brettharned
116
6k
How to Ace a Technical Interview
jacobian
276
23k
Visualizing Your Data: Incorporating Mongo into Loggly Infrastructure
mongodb
45
9.4k
Statistics for Hackers
jakevdp
797
220k
Refactoring Trust on Your Teams (GOTO; Chicago 2020)
rmw
33
2.8k
Measuring & Analyzing Core Web Vitals
bluesmoon
6
260
CSS Pre-Processors: Stylus, Less & Sass
bermonpainter
356
29k
Raft: Consensus for Rubyists
vanstee
137
6.8k
A Modern Web Designer's Workflow
chriscoyier
693
190k
A better future with KSS
kneath
238
17k
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