Upgrade to Pro
— share decks privately, control downloads, hide ads and more …
Speaker Deck
Sign up for free
Menu
Search
Features
All features
Private URLs
Password Protection
Custom URLS
Scheduled publishing
Remove Branding
Restrict embedding
Deck Collections
Notes
Features
All features
Private URLs
Password Protection
Custom URLS
Scheduled publishing
Remove Branding
Restrict embedding
Deck Collections
Notes
Explore
Featured decks
Featured speakers
Programming
Technology
Storyboards
Explore
Featured decks
Featured speakers
Programming
Technology
Storyboards
Pricing
Search
Sign in
Sign up for free
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
第6回関東kaggler会資料: 時系列コンペのtips / tips of time-series kaggle competition
m_mochizuki
0
230
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
10k
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
長時間動画QAにおけるマルチエージェント推論 ・SVAgent: Storyline-Guided Long Video Understanding via Cross-Modal Multi-Agent Collaboration
murakawatakuya
1
230
A new deal for disabled people
resolutionfoundation
0
320
高性能計算機クラスタを用いた大規模点群処理による森林の単木抽出と構造解析
kentaitakura
1
150
Kunai: Toward a Verifier-Safe Layered DSL for Nested Encapsulation Packet Filtering on eBPF
takehaya
1
170
VLMの推論を高速化する視覚トークン削減の仕組み
tattaka
2
390
PHTalks Bengaluru - SSRF When All Else Fails
dk999
0
1.2k
OWASP AISVS - C7
shiell
2
850
[SNLP2026] Scaling up Test-Time Compute with Latent Reasoning: A Recurrent Depth Approach
wataruuuuu
0
350
ふとした出会いで生まれたSkillが、 社内利用1位になるまで
mikimhk
22
25k
SLAMはどこまで解決されたのか?
tomonom
0
1.6k
Pesée et pointage par imagerie 3D : PHENO3D entre en phase de test terrains
institutdelelevage
PRO
0
130
Hitting the buffers
beale
0
330
Featured
See All Featured
Public Speaking Without Barfing On Your Shoes - THAT 2023
reverentgeek
1
620
The Myth of the Modular Monolith - Day 2 Keynote - Rails World 2024
eileencodes
28
3.7k
We Are The Robots
honzajavorek
0
400
The Mindset for Success: Future Career Progression
greggifford
PRO
0
540
The Cult of Friendly URLs
andyhume
79
7k
sira's awesome portfolio website redesign presentation
elsirapls
0
460
The Director’s Chair: Orchestrating AI for Truly Effective Learning
tmiket
1
330
Principles of Awesome APIs and How to Build Them.
keavy
128
18k
コードの90%をAIが書く世界で何が待っているのか / What awaits us in a world where 90% of the code is written by AI
rkaga
63
47k
Discover your Explorer Soul
emna__ayadi
2
1.3k
Side Projects
sachag
456
43k
Performance Is Good for Brains [We Love Speed 2024]
tammyeverts
12
1.9k
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