We introduce an efficient approach for supervised landmark selection in sparse Nyström approximation of kernel matrices.Our method converts structured non-vectorial input data such as graphs or text into a vectorial dissimilarity representation, enabling class-informed landmark identification through prototype-based learning.Experimental results show competitive approximation quality compared to existing strategies and demonstrate the positive effect of integrating class information into the selection process of Nyström landmarks making our approach an efficient and versatile solution for large-scale kernel learning.

The encounter of large amounts of biological sequence data generated during the last decades and the algorithmic and hardware improvements have offered the possibility to apply machine learning techniques in bioinformatics. While the machine learning community is aware of the necessity to rigorously distinguish data transformation from data comparison and adopt reasonable combinations thereof, this awareness is often lacking in the field of comparative sequence analysis. With realization of the disadvantages of alignments for sequence comparison, some typical applications use more and more so-called alignment-free approaches. In light of this development, we present a conceptual framework for alignment-free sequence comparison, which highlights the delineation of: 1) the sequence data transformation comprising of adequate mathematical sequence coding and feature generation, from 2) the subsequent (dis-)similarity evaluation of the transformed data by means of problem-specific but mathematically consistent proximity measures. We consider coding to be an information-loss free data transformation in order to get an appropriate representation, whereas feature generation is inevitably information-lossy with the intention to extract just the task-relevant information. This distinction sheds light on the plethora of methods available and assists in identifying suitable methods in machine learning and data analysis to compare the sequences under these premises.

We present an approach for generating vectorial representations of graphs for machine learning applications based on a sensoric response principle and multiple graph kernels.The sensor perspective reduces the graph kernel computations significantly.Thus, multiple kernel (relevance) learning can be realized using the interpretable generalized matrix learning vector quantization (GMLVQ) classifier.Results obtained in small molecule classification serve as proof of concept.* K.S.B and M.K. are supported by a grant of the European Social

We present an approach to discriminate SARS-CoV-2 virus types based on their RNA sequence descriptions avoiding a sequence alignment. For that purpose, sequences are preprocessed by feature extraction and the resulting feature vectors are analyzed by prototype-based classification to remain interpretable. In particular, we propose to use variants of learning vector quantization (LVQ) based on dissimilarity measures for RNA sequence data. The respective matrix LVQ provides additional knowledge about the classification decisions like discriminant feature correlations and, additionally, can be equipped with easy to realize reject options for uncertain data. Those options provide self-controlled evidence, i.e., the model refuses to make a classification decision if the model evidence for the presented data is not sufficient. This model is first trained using a GISAID dataset with given virus types detected according to the molecular differences in coronavirus populations by phylogenetic tree clustering. In a second step, we apply the trained model to another but unlabeled SARS-CoV-2 virus dataset. For these data, we can either assign a virus type to the sequences or reject atypical samples. Those rejected sequences allow to speculate about new virus types with respect to nucleotide base mutations in the viral sequences. Moreover, this rejection analysis improves model robustness. Last but not least, the presented approach has lower computational complexity compared to methods based on (multiple) sequence alignment. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00521-021-06018-2.

MOTIVATION: Viruses are the most abundant biological entities and constitute a large reservoir of genetic diversity. In recent years, knowledge about them has increased significantly as a result of dynamic development in life sciences and rapid technological progress. This knowledge is scattered across various data repositories, making a comprehensive analysis of viral data difficult. RESULTS: In response to the need for gathering a comprehensive knowledge of viruses and viral sequences, we developed Virxicon, a lexicon of all experimentally acquired sequences for RNA and DNA viruses. The ability to quickly obtain data for entire viral groups, searching sequences by levels of taxonomic hierarchy-according to the Baltimore classification and ICTV taxonomy-and tracking the distribution of viral data and its growth over time are unique features of our database compared to the other tools. AVAILABILITYAND IMPLEMENTATION: Virxicon is a publicly available resource, updated weekly. It has an intuitive web interface and can be freely accessed at http://virxicon.cs.put.poznan.pl/.