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深層学習を使った 新薬の探から創造へ Preferred Networks 岡野原 [email protected] 2017/3/3 IPAB2017(並物情報処イニシアティブ)

IPAB2017 深層学習を使った新薬の探索から創造へ

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  • Preferred Networks

    [email protected]

    2017/3/3IPAB2017

  • l

    l NP

    l QSAR, ,

  • Preferred Networks (PFN)

    l IoT

    l 20143

    l ,

    l 60

    l FANUC, Toyota, NTT

    3

    We are hiring!!

  • l

    l 2012 201420151500*

    l

    l

    4

    201422GoogLeNet [Google 2014]

    *http://memkite.com/deep-learning-bibliography/

  • = end-to-endl l

    5/50

    RFSVM

  • l *

    NN

    l

    A B C

    * c.f. DropOut

  • l NP NumberParameter SNPs

    l

    7/50

  • 2012

    8

    [Dahl+ 14]

  • DNN[Goh+ 17]

    DNN

  • [Goh+ 17]

    LR: RF: ST-NN: DNNMT-DNN: DNN

    /PCBA, MUV, Tox21DNNDNN

  • DNNl 3DNN

    3

    l

    one-shot

  • Diet Network (1/3) [Romero+ 16]

    l NP np n

  • Diet Network (2/3)

    l 1WeDNN(b) XTWeXT>> We

    l X

  • Diet Network (3/3)

    l 1000GenomeDNASNPs 315345SNP, 5% 0.5

    SNP2Vec1/1000

  • l

    l disentanglement PCAICA1

    l

    l

  • (1/2)

    l xzl

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    18/50

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  • l

    19/50

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    11

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    zxc.f. [Lin+ 16]

  • 20/50

    l

  • 21/50

    l

  • VAE2

    784

    1

  • [ 16]x

    P(x)

    VAE

    GAN

    Q(x)/P(x)

    Pixel CNNWaveNet

  • GANChainer-GAN

    24

  • GAN

    25

  • LSGAN [Mao+ 16]

  • GAN

    l

    l

  • [Gomez-Bombarelli+ 17]

    l l z

    SMILESzVAE

    z2

  • l zyy=f(z)

  • DNN (1/2) [Altae-Tran+ 16]

    l

  • l

    l

  • DNN[Thompson+ 16]

    l DNN DNN

  • AlphaChem [Segler+ 17]

    l retrosynthesis

  • AlphaChem: Retrosynthesis

    l 1

    u NPu 20010~20100

    1-10

    l P(a|s) as

    l AlphaGo

  • AlphaChem:

    l MCTS (Monte Carlo Tree Search RollOut

    l vUCT P(a) a N(v) v Q(v) v c 3

    v

  • AlphaChem:

    l 40 2, CPU BFS9000MCTS9000 BFS

    l MCTS

  • microRNAbindingDeep Target [Lee+ 16]

    37/50

    RNA, miRNA

    RNN

  • PFN

  • 0101011100011

    DNN

  • 0101011100011

    DNN

  • AI2016/11/29with , AI

    ,Precision Medicine

    41

  • 90%

    99%

    80%

    microRNA[Shimomura+ Cancer Science 2016]

    +

    Deep Learning

  • l l Grail

    IlluminaGoogleX, IlluminaJeff HuberCEO

    $900millionBLiquid Biopsy

    l iPS++Single Cell+

    l

  • 0101011100011

    DNN

  • 45

    /

    1E100E Flops1 1TB101000, 100

    /

    10P Flops1500010 [Baidu 2015]

    100P 1E Flops10MSNPs100100PFlops11EFlops

    10P) 10E Flops1 100006 [Google 2015]

    /

    1E100E Flops11TB1001

    10PF 100EF100PF 1EF 10EF

    P:Peta E:ExaF:Flops

    1GB11TFlops

    1

  • PFN

    l 2flops200GPU

    10flops1000GPU 10 Flops, 2012

    Baidu Minwa 0.6 Flops (2015GoogleGPU>100PF

    l 20191 DL ops

    11 DL ops, 1 DL ops

    l GPU+HPC

    46

  • 0101011100011

    DNN

  • Chainer as an open-source project

    l https://github.com/pfnet/chainerl 101 contributorsl 2,128 stars & 564 forkl 7,335 commitsl Active development & release

    v1.0.0 (June 2015) to v1.20.1 (January 2017)

    48

    Original developerSeiya Tokui

  • ChainerMN Imagenet204.4

    ChainerMNdeveloperTakuya Akiba

  • 0101011100011

    DNN

  • VAT:[Miyato+ 16]l *

    Takeru Miyato

    * CIFAR-10, SVHN

  • [Hu+ 17]

    IMSAT: VAT

    Hash

    2016 PFN Intern

  • l 110301arXiv

    l

    l GAN

  • l

    l

    l

  • []l [Dahl+14] Multi-task Neural Networks for QSAR Predictions, G. E.

    Dalh, N. Jaitly, R. Salakhutdinov

    l [Goh+ 17] Deep Learning for Computational Chemistry, G. B. Goh, N. O. Hodas, A.Vishnu, arXiv:1701.04503

    l [Romero+ 16] Diet Networks: Thin Parameters for Fat Genomics, A. Romero, and et. al. arxiv:1611.09340

    l [ 16] , IIBMP 2016l [Lin+ 16] Why does deep and cheap learning work so well?, H. W.

    Lin, M. Tegmark

    l [Mao+ 16] Least Squares Generative Adversarial Networks, X. Mao. And et. al. arxiv:1611.04076

    l [Gomez-Bombarelli+ 17] Automatic Chemical Design using a data-driven continous representation ofmolecules, R. Gomez-Bombarelli, and et, al.arxiv:1610.02415

  • l [Tomspson+ 16] Accelerating Eulerian Fluid Simulation with Convolutional Networks, J. Tompson, and et. al. arxiv:1607.03597

    l [Altae-Tran+ 16] Low Data Drug Discovery with One-shot Learning, H. Alatae-Tran, and et. al. arxiv:1611.03199

    l [Segler+ 17] Towards AlphaChem: Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies, M. Segler and et. al. arxiv:1702.00020

    l [Lee+ 17] DeepTarget: End-to-end Learning Framework for microRNA Target Prediction using Deep Recurrent Neural Networks, B. Lee, and et.al, arxiv:1603.09123

    l [Miyato+ 16] Distributional Smoothing with Virtual Adversarial Training, T. Miyato, and et. al. ICLR 2016

    l [Hu+ 17] Learning Discrete Representations via Information Maximization Self Augmented Training, W. Hu and et al. arxiv:1702.08720