nils-herrmann/clean_scirepeval huggingface dataset:
Motif-based protein ranking by network propagation

Sequence similarity often suggests evolutionary relationships between protein sequences that can be important for inferring similarity of structure or function. The most widely-used pairwise sequence comparison algorithms for homology detection, such as BLAST and PSI-BLAST, often fail to detect less conserved remotely-related targets.



In this paper, we propose a new general graph-based propagation algorithm called MotifProp to detect more subtle similarity relationships than pairwise comparison methods. MotifProp is based on a protein-motif network, in which edges connect proteins and the k-mer based motif features that they contain. We show that our new motif-based propagation algorithm can improve the ranking results over a base algorithm, such as PSI-BLAST, that is used to initialize the ranking. Despite the complex structure of the protein-motif network, MotifProp can be easily interpreted using the top-ranked motifs and motif-rich regions induced by the propagation, both of which are helpful for discovering conserved structural components in remote homologies.
Identifying remote protein homologs by network propagation

Perhaps the most widely used applications of bioinformatics are tools such as psi‐blast for searching sequence databases. We describe a recently developed protein database search algorithm called rankprop. rankprop relies upon a precomputed network of pairwise protein similarities. The algorithm performs a diffusion operation from a specified query protein across the protein similarity network. The resulting activation scores, assigned to each database protein, encode information about the global structure of the protein similarity network. This type of algorithm has a rich history in associationist psychology, artificial intelligence and web search. We describe the rankprop algorithm and its relatives, and we provide evidence that the algorithm successfully improves upon the rankings produced by psi‐blast.
A general regression technique for learning transductions

The problem of learning a transduction, that is a string-to-string mapping, is a common problem arising in natural language processing and computational biology. Previous methods proposed for learning such mappings are based on classification techniques. This paper presents a new and general regression technique for learning transductions and reports the results of experiments showing its effectiveness. Our transduction learning consists of two phases: the estimation of a set of regression coefficients and the computation of the pre-image corresponding to this set of coefficients. A novel and conceptually cleaner formulation of kernel dependency estimation provides a simple framework for estimating the regression coefficients, and an efficient algorithm for computing the pre-image from the regression coefficients extends the applicability of kernel dependency estimation to output sequences. We report the results of a series of experiments illustrating the application of our regression technique for learning transductions.
Online (and Offline) on an Even Tighter Budget

We develop a fast online kernel algorithm for classification which can be viewed as an improvement over the one suggested by (Crammer, Kandola and Singer, 2004), titled ”Online Classificaton on a Budget”. In that previous work, the authors introduced an on-the-fly compression of the number of examples used in the prediction function using the size of the margin as a quality measure. Although displaying impressive results on relatively noise-free data we show how their algorithm is susceptible in noisy problems. Utilizing a new quality measure for an included example, namely the error induced on a selected subset of the training data, we gain improved compression rates and insensitivity to noise over the existing approach. Our method is also extendable to the batch training mode case.
Multi-class protein fold recognition using adaptive codes

We develop a novel multi-class classification method based on output codes for the problem of classifying a sequence of amino acids into one of many known protein structural classes, called folds. Our method learns relative weights between one-vs-all classifiers and encodes information about the protein structural hierarchy for multi-class prediction. Our code weighting approach significantly improves on the standard one-vs-all method for the fold recognition problem. In order to compare against widely used methods in protein sequence analysis, we also test nearest neighbor approaches based on the PSI-BLAST algorithm. Our code weight learning algorithm strongly outperforms these PSI-BLAST methods on every structure recognition problem we consider.
Fast Binary and Multi-Output Reduced Set Selection

We propose fast algorithms for reducing the number of kernel evaluations in the testing phase for methods such as Support Vector Machines (SVM) and Ridge Regression (RR). For non-sparse methods such as RR this results in significantly improved prediction time. For binary SVMs, which are already sparse in their expansion, the pay off is mainly in the cases of noisy or large-scale problems. However, we then further develop our method for multi-class problems where, after choosing the expansion to find vectors which describe all the hyperplanes jointly, we again achieve significant gains. TR-132November 29, 2004
Protein ranking: from local to global structure in the protein similarity network.

Biologists regularly search databases of DNA or protein sequences for evolutionary or functional relationships to a given query sequence. We describe a ranking algorithm that exploits the entire network structure of similarity relationships among proteins in a sequence database by performing a diffusion operation on a precomputed, weighted network. The resulting ranking algorithm, evaluated by using a human-curated database of protein structures, is efficient and provides significantly better rankings than a local network search algorithm such as psi-blast.
Breaking SVM Complexity with Cross-Training

We propose to selectively remove examples from the training set using probabilistic estimates related to editing algorithms (Devijver and Kittler, 1982). This heuristic procedure aims at creating a separable distribution of training examples with minimal impact on the position of the decision boundary. It breaks the linear dependency between the number of SVs and the number of training examples, and sharply reduces the complexity of SVMs during both the training and prediction stages.
Support vector channel selection in BCI

Designing a brain computer interface (BCI) system one can choose from a variety of features that may be useful for classifying brain activity during a mental task. For the special case of classifying electroencephalogram (EEG) signals we propose the usage of the state of the art feature selection algorithms Recursive Feature Elimination and Zero-Norm Optimization which are based on the training of support vector machines (SVM) . These algorithms can provide more accurate solutions than standard filter methods for feature selection . We adapt the methods for the purpose of selecting EEG channels. For a motor imagery paradigm we show that the number of used channels can be reduced significantly without increasing the classification error. The resulting best channels agree well with the expected underlying cortical activity patterns during the mental tasks. Furthermore we show how time dependent task specific information can be visualized.
Mismatch string kernels for discriminative protein classification

Classification of proteins sequences into functional and structural families based on sequence homology is a central problem in computational biology. Discriminative supervised machine learning approaches provide good performance, but simplicity and computational efficiency of training and prediction are also important concerns.



We introduce a class of string kernels, called mismatch kernels, for use with support vector machines (SVMs) in a discriminative approach to the problem of protein classification and remote homology detection. These kernels measure sequence similarity based on shared occurrences of fixed-length patterns in the data, allowing for mutations between patterns. Thus, the kernels provide a biologically well-motivated way to compare protein sequences without relying on family-based generative models such as hidden Markov models. We compute the kernels efficiently using a mismatch tree data structure, allowing us to calculate the contributions of all patterns occurring in the data in one pass while traversing the tree. When used with an SVM, the kernels enable fast prediction on test sequences. We report experiments on two benchmark SCOP datasets, where we show that the mismatch kernel used with an SVM classifier performs competitively with state-of-the-art methods for homology detection, particularly when very few training examples are available. Examination of the highest-weighted patterns learned by the SVM classifier recovers biologically important motifs in protein families and superfamilies.
Gene Selection for Cancer Classification using Support Vector Machines

DNA micro-arrays now permit scientists to screen thousands of genes simultaneously and determine whether those genes are active, hyperactive or silent in normal or cancerous tissue. Because these new micro-array devices generate bewildering amounts of raw data, new analytical methods must be developed to sort out whether cancer tissues have distinctive signatures of gene expression over normal tissues or other types of cancer tissues.In this paper, we address the problem of selection of a small subset of genes from broad patterns of gene expression data, recorded on DNA micro-arrays. Using available training examples from cancer and normal patients, we build a classifier suitable for genetic diagnosis, as well as drug discovery. Previous attempts to address this problem select genes with correlation techniques. We propose a new method of gene selection utilizing Support Vector Machine methods based on Recursive Feature Elimination (RFE). We demonstrate experimentally that the genes selected by our techniques yield better classification performance and are biologically relevant to cancer.In contrast with the baseline method, our method eliminates gene redundancy automatically and yields better and more compact gene subsets. In patients with leukemia our method discovered 2 genes that yield zero leave-one-out error, while 64 genes are necessary for the baseline method to get the best result (one leave-one-out error). In the colon cancer database, using only 4 genes our method is 98% accurate, while the baseline method is only 86% accurate.
Semi-supervised Learning by Maximizing Smoothness

We consider the general problem of learning from labeled and unlabeled data. Given a set of points, some of them are labeled, and the remaining points are unlabeled. The goal is to predict the labels of the unlabeled points. Any supervised learning algorithm can be applied to this problem, for instances, Support Vector Machines (SVMs). The problem of our interest is if we can implement a classier which uses the unlabeled data information in some way and has higher accuracy than the classiers which use the labeled data only. Here we propose a simple algorithm to utilize the unlabeled data. The basic idea is to construct the classifying function which sucien tly smooth with respect to the intrinsic global structure collectively revealed by known labeled and unlabeled points. The method yields encouraging experimental results on a number of classication problems and demonstrates eectiv e use of unlabeled data.
Ranking on Data Manifolds

The Google search engine has enjoyed huge success with its web page ranking algorithm, which exploits global, rather than local, hyperlink structure of the web using random walks. Here we propose a simple universal ranking algorithm for data lying in the Euclidean space, such as text or image data. The core idea of our method is to rank the data with respect to the intrinsic manifold structure collectively revealed by a great amount of data. Encouraging experimental results from synthetic, image, and text data illustrate the validity of our method.
Learning with Local and Global Consistency

We consider the general problem of learning from labeled and unlabeled data, which is often called semi-supervised learning or transductive inference. A principled approach to semi-supervised learning is to design a classifying function which is sufficiently smooth with respect to the intrinsic structure collectively revealed by known labeled and unlabeled points. We present a simple algorithm to obtain such a smooth solution. Our method yields encouraging experimental results on a number of classification problems and demonstrates effective use of unlabeled data.
Dealing with large diagonals in kernel matrices : New trends in statistical information processing

In kernel methods, all the information about the training data is contained in the Gram matrix. If this matrix has large diagonal values, which arises for many types of kernels, then kernel methods do not perform well. We propose and test several methods for dealing with this problem by reducing the dynamic range of the matrix while preserving the positive definiteness of the Hessian of the quadratic programming problem that one has to solve when training a Support Vector Machine, which is a common kernel approach for pattern recognition.
Semi-supervised Protein Classification Using Cluster Kernels

Building an accurate protein classification system depends critically upon choosing a good representation of the input sequences of amino acids. Recent work using string kernels for protein data has achieved state-of-the-art classification performance. However, such representations are based only on labeled data--examples with known 3D structures, organized into structural classes--whereas in practice, unlabeled data are far more plentiful.



In this work, we develop simple and scalable cluster kernel techniques for incorporating unlabeled data into the representation of protein sequences. We show that our methods greatly improve the classification performance of string kernels and outperform standard approaches for using unlabeled data, such as adding close homologs of the positive examples to the training data. We achieve equal or superior performance to previously presented cluster kernel methods and at the same time achieving far greater computational efficiency.


AVAILABILITY
Source code is available at www.kyb.tuebingen.mpg.de/bs/people/weston/semiprot. The Spider matlab package is available at www.kyb.tuebingen.mpg.de/bs/people/spider.



www.kyb.tuebingen.mpg.de/bs/people/weston/semiprot.
Use of the Zero-Norm with Linear Models and Kernel Methods

A blow-molded thermoplastic can has front and side walls and a nozzle integral therewith. The nozzle leads into a quarter-moon-shaped, force-absorbing protuberance in the wall of the can directed away from the can handle, which, under force, snaps inward into the can, thereby altering the position of the geometrical longitudinal axis of the nozzle.
Learning to Find Pre-Images

We consider the problem of reconstructing patterns from a feature map. Learning algorithms using kernels to operate in a reproducing kernel Hilbert space (RKHS) express their solutions in terms of input points mapped into the RKHS. We introduce a technique based on kernel principal component analysis and regression to reconstruct corresponding patterns in the input space (aka pre-images) and review its performance in several applications requiring the construction of pre-images. The introduced technique avoids difficult and/or unstable numerical optimization, is easy to implement and, unlike previous methods, permits the computation of pre-images in discrete input spaces.
Feature selection and transduction for prediction of molecular bioactivity for drug design

In drug discovery a key task is to identify characteristics that separate active (binding) compounds from inactive (non-binding) ones. An automated prediction system can help reduce resources necessary to carry out this task.



Two methods for prediction of molecular bioactivity for drug design are introduced and shown to perform well in a data set previously studied as part of the KDD (Knowledge Discovery and Data Mining) Cup 2001. The data is characterized by very few positive examples, a very large number of features (describing three-dimensional properties of the molecules) and rather different distributions between training and test data. Two techniques are introduced specifically to tackle these problems: a feature selection method for unbalanced data and a classifier which adapts to the distribution of the the unlabeled test data (a so-called transductive method). We show both techniques improve identification performance and in conjunction provide an improvement over using only one of the techniques. Our results suggest the importance of taking into account the characteristics in this data which may also be relevant in other problems of a similar type.
Semi-Supervised Learning through Principal Directions Estimation

We describe methods for taking into account unlabeled data in the training of a kernel-based classifier, such as a Support Vector Machines (SVM). We propose two approaches utilizing unlabeled points in the vicinity of labeled ones. Both of the approaches effectively modify the metric of the pattern space, either by using nonspherical Gaussian density estimates which are determined using EM, or by modifying the kernel function using displacement vectors computed from pairs of unlabeled and labeled points. The latter is linked to techniques for training invariant SVMs. We present experimental results indicating that the proposed technique can lead to substantial improvements of classification accuracy.
No . 120 Support Vector Channel Selection in BCI

Designing a Brain Computer Interface (BCI) system one can choose from a variety of features that may be useful for classifying brain activity during a mental task. For the special case of classifying EEG signals we propose the usage of the state of the art feature selection algorithms Recursive Feature Elimination  and Zero-Norm Optimization  which are based on the training of Support Vector Machines (SVM) . These algorithms can provide more accurate solutions than standard filter methods for feature selection . We adapt the methods for the purpose of selecting EEG channels. For a motor imagery paradigm we show that the number of used channels can be reduced significantly without increasing the classification error. The resulting best channels agree well with the expected underlying cortical activity patterns during the mental tasks. Furthermore we show how time dependent task specific information can be visualized.
Mismatch String Kernels for SVM Protein Classification

We introduce a class of string kernels, called mismatch kernels, for use with support vector machines (SVMs) in a discriminative approach to the protein classification problem. These kernels measure sequence similarity based on shared occurrences of -length subsequences, counted with up to mismatches, and do not rely on any generative model for the positive training sequences. We compute the kernels efficiently using a mismatch tree data structure and report experiments on a benchmark SCOP dataset, where we show that the mismatch kernel used with an SVM classifier performs as well as the Fisher kernel, the most successful method for remote homology detection, while achieving considerable computational savings.
Kernel Dependency Estimation

We consider the learning problem of finding a dependency between a general class of objects and another, possibly different, general class of objects. The objects can be for example: vectors, images, strings, trees or graphs. Such a task is made possible by employing similarity measures in both input and output spaces using kernel functions, thus embedding the objects into vector spaces. We experimentally validate our approach on several tasks: mapping strings to strings, pattern recognition, and reconstruction from partial images.
A Kernel Approach for Learning from almost Orthogonal Patterns

In kernel methods, all the information about the training data is contained in the Gram matrix. If this matrix has large diagonal values, which arises for many types of kernels, then kernel methods do not perform well. We propose and test several methods for dealing with this problem by reducing the dynamic range of the matrix while preserving the positive definiteness of the Hessian of the quadratic programming problem that one has to solve when training a Support Vector Machine.
Dealing with large diagonals in kernel matrices

In kernel methods, all the information about the training data is contained in the Gram matrix. If this matrix has large diagonal values, which arises for many types of kernels, then kernel methods do not perform well: We propose and test several methods for dealing with this problem by reducing the dynamic range of the matrix while preserving the positive definiteness of the Hessian of the quadratic programming problem that one has to solve when training a Support Vector Machine, which is a common kernel approach for pattern recognition.
Learning Gene Functional Classifications from Multiple Data Types

In our attempts to understand cellular function at the molecular level, we must be able to synthesize information from disparate types of genomic data. We consider the problem of inferring gene functional classifications from a heterogeneous data set consisting of DNA microarray expression measurements and phylogenetic profiles from whole-genome sequence comparisons. We demonstrate the application of the support vector machine (SVM) learning algorithm to this functional inference task. Our results suggest the importance of exploiting prior information about the heterogeneity of the data. In particular, we propose an SVM kernel function that is explicitly heterogeneous. In addition, we describe feature scaling methods for further exploiting prior knowledge of heterogeneity by giving each data type different weights.
A kernel method for multi-labelled classification

This article presents a Support Vector Machine (SVM) like learning system to handle multi-label problems. Such problems are usually decomposed into many two-class problems but the expressive power of such a system can be weak [5, 7]. We explore a new direct approach. It is based on a large margin ranking system that shares a lot of common properties with SVMs. We tested it on a Yeast gene functional classification problem with positive results.
Gene functional classification from heterogeneous data

In our attempts to understand cellular function at the molecular level, we must be able to synthesize information from disparate types of genomic data. We consider the problem of inferring gene functional classifications from a heterogeneous data set consisting of DNA microarray expression measurements and phylogenetic profiles from whole-genome sequence comparisons. We demonstrate the application of the support vector machine (SVM) learning algorithm to this functional inference task. Our results suggest the importance of exploiting prior information about the heterogeneity of the data. In particular, we propose an SVM kernel function that is explicitly heterogeneous. We also show how to use knowledge about heterogeneity to aid in feature selection.