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
1.6k
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
13k
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
9.6k
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
1.2k
Other Decks in Research
See All in Research
生成AIとうまく付き合うためのプロンプトエンジニアリング
yuri_ohashi
0
110
HU Berlin: Industrial-Strength Natural Language Processing with spaCy and Prodigy
inesmontani
PRO
0
120
Mamba-in-Mamba: Centralized Mamba-Cross-Scan in Tokenized Mamba Model for Hyperspectral Image Classification
satai
3
420
データサイエンティストの業務変化
datascientistsociety
PRO
0
120
地域丸ごとデイサービス「Go トレ」の紹介
smartfukushilab1
0
750
一般道の交通量減少と速度低下についての全国分析と熊本市におけるケーススタディ(20251122 土木計画学研究発表会)
trafficbrain
0
110
AWSで実現した大規模日本語VLM学習用データセット "MOMIJI" 構築パイプライン/buiding-momiji
studio_graph
2
1.1k
Time to Cash: The Full Stack Breakdown of Modern ATM Attacks
ratatata
0
180
A History of Approximate Nearest Neighbor Search from an Applications Perspective
matsui_528
1
130
その推薦システムの評価指標、ユーザーの感覚とズレてるかも
kuri8ive
1
300
「リアル×スキマ時間」を活用したUXリサーチ 〜新規事業を前に進めるためのUXリサーチプロセスの設計〜
techtekt
PRO
0
230
自動運転におけるデータ駆動型AIに対する安全性の考え方 / Safety Engineering for Data-Driven AI in Autonomous Driving Systems
ishikawafyu
0
110
Featured
See All Featured
Effective software design: The role of men in debugging patriarchy in IT @ Voxxed Days AMS
baasie
0
190
Documentation Writing (for coders)
carmenintech
77
5.2k
GraphQLの誤解/rethinking-graphql
sonatard
74
11k
The #1 spot is gone: here's how to win anyway
tamaranovitovic
1
880
A brief & incomplete history of UX Design for the World Wide Web: 1989–2019
jct
1
270
KATA
mclloyd
PRO
33
15k
Connecting the Dots Between Site Speed, User Experience & Your Business [WebExpo 2025]
tammyeverts
10
770
Music & Morning Musume
bryan
46
7k
Leveraging Curiosity to Care for An Aging Population
cassininazir
1
140
Bridging the Design Gap: How Collaborative Modelling removes blockers to flow between stakeholders and teams @FastFlow conf
baasie
0
420
Utilizing Notion as your number one productivity tool
mfonobong
2
190
Exploring the Power of Turbo Streams & Action Cable | RailsConf2023
kevinliebholz
37
6.2k
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