Prediction of protein binding sites in protein structures using hidden Markov support vector machine

<p>Abstract</p> <p>Background</p> <p>Predicting the binding sites between two interacting proteins provides important clues to the function of a protein. Recent research on protein binding site prediction has been mainly based on widely known machine learning techniques, such as artificial neural networks, support vector machines, conditional random field, etc. However, the prediction performance is still too low to be used in practice. It is necessary to explore new algorithms, theories and features to further improve the performance.</p> <p>Results</p> <p>In this study, we introduce a novel machine learning model hidden Markov support vector machine for protein binding site prediction. The model treats the protein binding site prediction as a sequential labelling task based on the maximum margin criterion. Common features derived from protein sequences and structures, including protein sequence profile and residue accessible surface area, are used to train hidden Markov support vector machine. When tested on six data sets, the method based on hidden Markov support vector machine shows better performance than some state-of-the-art methods, including artificial neural networks, support vector machines and conditional random field. Furthermore, its running time is several orders of magnitude shorter than that of the compared methods.</p> <p>Conclusion</p> <p>The improved prediction performance and computational efficiency of the method based on hidden Markov support vector machine can be attributed to the following three factors. Firstly, the relation between labels of neighbouring residues is useful for protein binding site prediction. Secondly, the kernel trick is very advantageous to this field. Thirdly, the complexity of the training step for hidden Markov support vector machine is linear with the number of training samples by using the cutting-plane algorithm.</p

A Multi-Plane Block-Coordinate Frank-Wolfe Algorithm for Training Structural SVMs with a Costly max-Oracle

Structural support vector machines (SSVMs) are amongst the best performing models for structured computer vision tasks, such as semantic image segmentation or human pose estimation. Training SSVMs, however, is computationally costly, because it requires repeated calls to a structured prediction subroutine (called \emph{max-oracle}), which has to solve an optimization problem itself, e.g. a graph cut. In this work, we introduce a new algorithm for SSVM training that is more efficient than earlier techniques when the max-oracle is computationally expensive, as it is frequently the case in computer vision tasks. The main idea is to (i) combine the recent stochastic Block-Coordinate Frank-Wolfe algorithm with efficient hyperplane caching, and (ii) use an automatic selection rule for deciding whether to call the exact max-oracle or to rely on an approximate one based on the cached hyperplanes. We show experimentally that this strategy leads to faster convergence to the optimum with respect to the number of requires oracle calls, and that this translates into faster convergence with respect to the total runtime when the max-oracle is slow compared to the other steps of the algorithm. A publicly available C++ implementation is provided at http://pub.ist.ac.at/~vnk/papers/SVM.html

From Cutting Planes Algorithms to Compression Schemes and Active Learning

Cutting-plane methods are well-studied localization(and optimization) algorithms. We show that they provide a natural framework to perform machinelearning ---and not just to solve optimization problems posed by machinelearning--- in addition to their intended optimization use. In particular, theyallow one to learn sparse classifiers and provide good compression schemes.Moreover, we show that very little effort is required to turn them intoeffective active learning methods. This last property provides a generic way todesign a whole family of active learning algorithms from existing passivemethods. We present numerical simulations testifying of the relevance ofcutting-plane methods for passive and active learning tasks.Comment: IJCNN 2015, Jul 2015, Killarney, Ireland. 2015, \&lt;http://www.ijcnn.org/\&g

Structured Learning of Tree Potentials in CRF for Image Segmentation

We propose a new approach to image segmentation, which exploits the advantages of both conditional random fields (CRFs) and decision trees. In the literature, the potential functions of CRFs are mostly defined as a linear combination of some pre-defined parametric models, and then methods like structured support vector machines (SSVMs) are applied to learn those linear coefficients. We instead formulate the unary and pairwise potentials as nonparametric forests---ensembles of decision trees, and learn the ensemble parameters and the trees in a unified optimization problem within the large-margin framework. In this fashion, we easily achieve nonlinear learning of potential functions on both unary and pairwise terms in CRFs. Moreover, we learn class-wise decision trees for each object that appears in the image. Due to the rich structure and flexibility of decision trees, our approach is powerful in modelling complex data likelihoods and label relationships. The resulting optimization problem is very challenging because it can have exponentially many variables and constraints. We show that this challenging optimization can be efficiently solved by combining a modified column generation and cutting-planes techniques. Experimental results on both binary (Graz-02, Weizmann horse, Oxford flower) and multi-class (MSRC-21, PASCAL VOC 2012) segmentation datasets demonstrate the power of the learned nonlinear nonparametric potentials.Comment: 10 pages. Appearing in IEEE Transactions on Neural Networks and Learning System