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arxiv 1910.02594 v1 pith:VTYEBAU7 submitted 2019-10-07 stat.ML cs.LGq-bio.BM

Weighted graphlets and deep neural networks for protein structure classification

classification stat.ML cs.LGq-bio.BM
keywords proteinclassificationnetworksstructuresweightedmeasurestructureapproach
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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As proteins with similar structures often have similar functions, analysis of protein structures can help predict protein functions and is thus important. We consider the problem of protein structure classification, which computationally classifies the structures of proteins into pre-defined groups. We develop a weighted network that depicts the protein structures, and more importantly, we propose the first graphlet-based measure that applies to weighted networks. Further, we develop a deep neural network (DNN) composed of both convolutional and recurrent layers to use this measure for classification. Put together, our approach shows dramatic improvements in performance over existing graphlet-based approaches on 36 real datasets. Even comparing with the state-of-the-art approach, it almost halves the classification error. In addition to protein structure networks, our weighted-graphlet measure and DNN classifier can potentially be applied to classification of other weighted networks in computational biology as well as in other domains.

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  1. Traditional machine learning vs. deep learning from dynamic graph representations of proteins' 3D folds in the task of protein structure classification

    cs.LG 2026-05 unverdicted novelty 6.0

    Traditional ML and deep learning are tied in accuracy on 72 dynamic PSN datasets for protein structure classification, with DL over 10 times slower.