IPSJ SIG Technical Report Vol.2015-BIO-44 No /12/7 1,a) 1,b) 1,c) ( ) CATH CATH BLAST PSI-BLAST LSA 1. DNA DNA 4 A( ) T( ) G( ) C( ) 20 A( ) E(
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1 1,a) 1,b) 1,c) ( ) CATH CATH BLAST PSI-BLAST LSA 1. DNA DNA 4 A( ) T() G( ) C( ) 20 A( ) E() F( ) KEPEQL...AVS α- β- apple, gravitation, formulate, by Newton was inspired to formulate gravitation by watching the fall of an apple from a tree. 1 Nara Institute of Science and Technology, Takayama, Ikoma, Nara , Japan a) masashi-t@is.naist.jp b) shimbo@is.naist.jp c) matsu@is.naist.jp [2], [3], [4], [5] [6] DNA DNA 1
2 Learning of n-gram amino acid vectors p1 p2 pc Protein corpus MNIFEMLRIDEGLRLKI VLSEGEWQLVLHVWA ADGIQDKICIGYLSNN Amino acid sequence of protein Word representation learning methods Split into n-gram LSA Word2vec GloVe Composition of a protein representation from n-gram amino acid vectors GRISMTVKK DIEQEK 1 d-dimensional n-gram amino acid vectors (d=3, n=3 in this example) DEG = WQL = SNN = Compositional function Protein vector GRI RIS QEK n-gram n-gram 1 n-gram Word2vec [4] Global Vectors [5] n-gram CATH 3 ( 1 ) ( 2 ) BLAST ( 3 ) Skip-gram Continuous bag-of-words Word2vec [4] Skip-gram d T w 1, w 2, w 3,..., w T 1 T T t=1 c j c,j 0 log p(w t+j w t ) (1) c w t () Skip-gram w t w t+j p(w t+j w t ) p(w t+j w t ) = exp(v w t+j v wt ) W w=1 exp(v w v wt ). (2) W () v w w d (2) word2vec W () word2vec 2. W (2) (2) (w, c) (w, c ) ( ) Skip-gram word2vec Continuous bag-of-words Skip-gram ( 3 ) 2.2 Global Vectors Global Vectors [5] Global Log-bilinear Regression (GLR) word2vec w i i w i w i d c j j, c j c j d Global Vectors J W J = f(#(w i, c j ))(wi c j + b i + b j log(#(w i, c j )) 2. i,j=1 2
3 Words of proteins and Corpus An amino acid is a word M N I F E M L R I Skip-Gram Output MNI NIF FEM EML 2 Original protein sequence MNIFEMLRIDEG n-gram non-overlap split MNI FEM LRI DEG LRL n-gram overlap split MNI NIF IFE FEM MLR n-gram overlap Input Continuous Bag-of-Words Output IFE IFE W #(w, c) c w b i b j w c f(x) Pennington [5] f (x/x max ) α x < x max f(x) = (3) 1 otherwise. α Pennington [5] 0.75 Global Vectors AdaGrad [7] 3. n-gram n-gram 3.1 n-gram n-gram n n-gram overlap ( 2 )Dong [8] n-gram overlap [9] [10] 3.2 n-gram 2 word2vec Skip-Gram 3 Input MNI NIF Sum FEM EML Skip-gram Continuous bag-of-words Continuous bag-of-words Global Vector 3 3 n-gram overlap word2vec n-gram 3.3 S d d(s) R d S n-gram d(s) = 1 d(a ngram ). (4) S a ngram S S S n-gram a ngram n-gram d(a ngram ) R d a ngram d n-gram bag-of-words n-gram CATH *1 CATH (C: ) (A: SCOP fold ) (T: *1 3
4 情報処理学会研究報告 Sequence Structure GSHMA GIDPF Method Hierarchical labels of CATH C: 1 Mainly Alpha A: 1.10 Orthogonal Bundle T: Arc Repressor Mutant, subunit A H: "winged helix" repressor DNA C: 2 Mainly Beta A: 2.30 Roll T: SH3 type barrels H: SH3 Domains Accuracy (%) PSI-BLAST 47.6 スペクトラムカーネル (Leslie et al. 2002) 63.0 LSA (Dong et al. 2006) 53.6 CBOW 68.3 SG 69.8 GloVe 71.2 表 1 様々な既存法と提案法の精度の比較 LSA word2vec GloVe の次元数はすべて 500 次元とした GRISM C: 3 Alpha Beta A: Layer Sandwich T: Metallo-beta-lactamase; Chain A H: Metallo-beta-lactamase, chain A には scikit-learn*4 による実装のサポートベクターマシン を用いる モデルのハイパーパラメータは 開発データを用いて 図 4 CATH に登録されているタンパク質のアミノ酸配列とその構 造 そして階層的なラベル (C, A, T, H) の例を示す いることに基づく分類) ホモロジー (H: 配列相同性 構造 類似性を考慮し共通祖先の存在が認められるもの SCOP の superfamily に相当) の 4 つから構成されている (図 4 参照) また我々は この CATH を用いて実験の評価データセッ トを作成し 構造クラス分類タスクを設定する 本稿で は BLAST を用いて相同性の低いタンパク質のみのデー タセットを作成する CATH に登録されている約 9 万の タンパク質から BLAST の E-value が 10 3 以上のタンパ ク質のみをフィルタリングする その条件で得られたタン チューニングする Word2vec や GloVe には多くのハイ パーパラメータが存在するが 本稿では 3-gram アミノ酸 をタンパク質の単語とした上で その単語ベクトルの次元 の違いによる性能を比較するに留める その他のハイパー パラメータの違いが及ぼす影響の調査については 今後の 課題とする 5. 結果と考察 5.1 既存法と提案法の予測精度 表 1 に 様々な既存法と提案法の結果を示す 以下 考 察である ( 1 ) 最も基本のベースラインである PSI-BLAST が 最も 低い精度となった これは E-value が高く相同性の パク質の数は 8718 であり それを 4:1:5 に分割し それぞ 低いタンパク質のみからデータセットを作ったこと れを訓練データ (3923) 開発データ (436) テストデータ (4359) とする 我々の目標は 相同性の低いタンパク質に 対して 高精度にその構造クラスを予測することである で 適切なアライメントが取れなかったためである ( 2 ) スペクトラムカーネル [12] では 精度が 60%を越え る結果となった スペクトラムカーネルでは その特 本稿では 最も単純なクラス C の予測のみを行う 徴ベクトルが陽には計算されないが 陽に考えると n-gram アミノ酸の頻度ベクトルがタンパク質ベクト 4.2 実装の詳細 ルとなっている このことから 頻度の情報は相同性 提案法と比較する既存手法には 相同性検索に広く用い の低いタンパク質の構造クラス分類においても 有効 られる PIS-BLAST バイオインフォマティクスにおいて 機械学習を用いた代表的な手法の一つであるスペクトラム カーネル そして Deerwester [11] の潜在意味解析 (Latent な特徴量であることが示唆される ( 3 ) LSA については 精度が低い結果となった LSA は スペクトラムカーネルとは異なり n-gram アミノ酸 Semantic Analysis (LSA)) の 3 つとする スペクトラム の頻度ベクトルを次元圧縮している これによって失 カーネルと LSA の実装は Python numpy そして scipy われる情報が原因で 分類精度が低下したと考えられ の巨大疎行列に対する効率的な分解アルゴリズムを用い る このことは 次元圧縮によって得られる潜在的な る 特に LSA は 自然言語処理研究において古くから単 情報を用いるよりもむしろ 共起頻度の情報をそのま 語ベクトル表現として用いられているものであり Dong ま用いるスペクトラムカーネルの方が良い場合もある ら [8] によってバイオインフォマティクスに適用されてい る また我々は 単語ベクトル表現学習である Skip-gram (SG) Continuous bag-of-words (CBOW) そして Global ことを示している ( 4 ) 提案法である CBOW SG そして GloVe は すべて において精度が 65%を越える高い性能を示した 特に Vectors (GloVe) の実装について それぞれのツールキッ GloVe は 70%を超えており 相同性の低いタンパク質 トである word2vec*2 と Glove*3 を用いる そして分類器 *2 * Information Processing Society of Japan であっても その構造を高精度に予測することができ *4 4
5 5 6 GloVe word2vec ( 1 ) 5 CBOW SG GloVe ( 2 ) sec 6. [2], [3], [5], [11], [13], [14], [15], [16] [6], [17], [18]. [19], [20], [21] [12], [22], [23] [8] Deep Learning [24], [25] 7. CATH PSI-BLAST LSA [1] Searls, D. B.: The language of genes, Nature, Vol. 420, No. 6912, pp (2002). [2] Bengio, Y., Ducharme, R., Vincent, P. and Janvin, C.: A neural probabilistic language model, Journal of Machine Learning Research (JMLR) (2003). [3] Collobert, R., Weston, J., Bottou, L., Karlen, M., 5
6 Kavukcuoglu, K. and Kuksa, P.: Natural Language Processing (Almost) from Scratch, The Journal of Machine Learning Research (JMLR) (2011). [4] Mikolov, T., Chen, K., Corrado, G. and Dean, J.: Efficient estimation of word representations in vector space, arxiv preprint arxiv: (2013). [5] Pennington, J., Socher, R. and Manning, C. D.: Glove: Global vectors for word representation, Proceedings of the Conference on Empirical Methods on Natural Language Processing (EMNLP) (2014). [6] Mitchell, J. and Lapata, M.: Composition in Distributional Models of Semantics, Cognitive Science, Vol. 34, No. 8, pp (2010). [7] Duchi, J., Hazan, E. and Singer, Y.: Adaptive subgradient methods for online learning and stochastic optimization, JMLR (2011). [8] Dong, Q.-W., Wang, X.-L. and Lin, L.: Application of latent semantic analysis to protein remote homology detection, Bioinformatics, Vol. 22, No. 3, pp (2006). [9] Dong, Q.-W., Lin, L., Wang, X.-L. and Li, M.-H.: A pattern-based SVM for protein remote homology detection, IEEE (2005). [10] Ben-Hur, A. and Brutlag, D.: Remote homology detection: a motif based approach, Bioinformatics, Vol. 19, No. suppl 1, pp. i26 i33 (2003). [11] Deerwester, S. C., Dumais, S. T., Landauer, T. K., Furnas, G. W. and Harshman, R. A.: Indexing by latent semantic analysis, JASIS (1990). [12] Leslie, C. S., Eskin, E. and Noble, W. S.: The spectrum kernel: A string kernel for SVM protein classification., Pacific symposium on biocomputing, Vol. 7, pp (2002). [13] Brown, P. F., Desouza, P. V., Mercer, R. L., Pietra, V. J. D. and Lai, J. C.: Class-based n-gram models of natural language, Computational linguistics, Vol. 18, No. 4, pp (1992). [14] Blei, D. M., Ng, A. Y. and Jordan, M. I.: Latent dirichlet allocation, the Journal of machine Learning research, Vol. 3, pp (2003). [15] Widdows, D. and Cohen, T.: The semantic vectors package: New algorithms and public tools for distributional semantics, Semantic Computing (ICSC), 2010 IEEE Fourth International Conference on, IEEE (2010). [16] Turney, P. D.: Domain and function: A dual-space model of semantic relations and compositions, Journal of Artificial Intelligence Research (JAIR) (2012). [17] Erk, K.: Vector Space Models of Word Meaning and Phrase Meaning: A Survey, Language and Linguistics Compass, Vol. 6, No. 10, pp (2012). [18] Baroni, M., Bernardi, R. and Zamparelli, R.: Frege in space: A Program for Compositional Distributional Semantics, Linguistic Issues in Language Technologies (2013). [19] Tsubaki, M., Duh, K., Shimbo, M. and Matsumoto, Y.: Modeling and Learning Semantic Co-Compositionality through Prototype Projections and Neural Networks, Proceedings of the Conference on Empirical Methods on Natural Language Processing (EMNLP) (2013). [20] Van de Cruys, T., Poibeau, T. and Korhonen, A.: A Tensor-based Factorization Model of Semantic Compositionality, North American Chapter of the Association for Computational Linguistics: Human Language Technologies (NAACL-HLT) (2013). [21] Socher, R., Perelygin, A., Wu, J. Y., Chuang, J., Manning, C. D., Ng, A. Y. and Potts, C.: Recursive deep models for semantic compositionality over a sentiment treebank, Proceedings of the Conference on Empirical Methods on Natural Language Processing (EMNLP) (2013). [22] Ben-Hur, A. and Noble, W. S.: Kernel methods for predicting protein protein interactions, Bioinformatics, Vol. 21, No. suppl 1, pp. i38 i46 (2005). [23] Holley, L. H. and Karplus, M.: Protein secondary structure prediction with a neural network, Proceedings of the National Academy of Sciences, Vol. 86, No. 1, pp (1989). [24] Di Lena, P., Nagata, K. and Baldi, P.: Deep architectures for protein contact map prediction, Bioinformatics, Vol. 28, No. 19, pp (2012). [25] Lena, P. D., Nagata, K. and Baldi, P. F.: Deep spatiotemporal architectures and learning for protein structure prediction, Advances in Neural Information Processing Systems, pp (2012). 6
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