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
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
170
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
260624_NLP-colloquium: Hubness
de9uch1
2
210
The story of RefactoringMiner. Slow research, long-term impact
tsantalis
0
130
PGDM: Physically Guided Diffusion Model for L Downscaling
satai
3
450
Google Cloud Next 2026 DM Recap Agentic Data Cloudを添えて / Google Cloud Next 2026 DM Recap
nnaka2992
0
130
Cross-Media Information Spaces and Architectures
signer
PRO
0
360
「AIとWhyを深堀る」をAIと深堀る
iflection
0
600
量子サマースクール2026「量子計算機アーキテクチャ分野の概観」
youten622
1
850
Spatial Active Noise Control Based onSound Field Interpolation Incorporating Physical Constraints
skoyamalab
0
180
LINEヤフー データサイエンス Meetup「三井物産コモディティ予測チャレンジ」の舞台裏-AlpacaTechパート
gamella
1
650
コーディングエージェントとABNを再考
hf149
2
850
SOTAのさらに先へ:厳しい推論制約下での高性能モデルのPost-Training
analokmaus
0
1.5k
医療LLMの現在地〜最新研究から社会実装までを考える〜
kento1109
1
1.7k
Featured
See All Featured
[RailsConf 2023] Rails as a piece of cake
palkan
59
7k
The State of eCommerce SEO: How to Win in Today's Products SERPs - #SEOweek
aleyda
2
11k
AI Search: Implications for SEO and How to Move Forward - #ShenzhenSEOConference
aleyda
1
1.4k
Connecting the Dots Between Site Speed, User Experience & Your Business [WebExpo 2025]
tammyeverts
11
1k
Designing Powerful Visuals for Engaging Learning
tmiket
1
520
Efficient Content Optimization with Google Search Console & Apps Script
katarinadahlin
PRO
1
840
Discover your Explorer Soul
emna__ayadi
2
1.3k
The AI Search Optimization Roadmap by Aleyda Solis
aleyda
1
6.1k
Git: the NoSQL Database
bkeepers
PRO
432
67k
Gemini Prompt Engineering: Practical Techniques for Tangible AI Outcomes
mfonobong
2
510
16th Malabo Montpellier Forum Presentation
akademiya2063
PRO
0
370
Joys of Absence: A Defence of Solitary Play
codingconduct
1
460
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