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Article
Open AccessScalable variable selection for two-view learning tasks with projection operators
In this paper we propose a novel variable selection method for two-view settings, or for vector-valued supervised learning problems. Our framework is able to handle extremely large scale selection tasks, where...
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Article
Open AccessProtein function prediction through multi-view multi-label latent tensor reconstruction
In last two decades, the use of high-throughput sequencing technologies has accelerated the pace of discovery of proteins. However, due to the time and resource limitations of rigorous experimental functional ...
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Article
Open AccessLearning symmetry-aware atom map** in chemical reactions through deep graph matching
Accurate atom map**, which establishes correspondences between atoms in reactants and products, is a crucial step in analyzing chemical reactions. In this paper, we present a novel end-to-end approach that f...
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Article
Open AccessJoint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data
Structural annotation of small molecules in biological samples remains a key bottleneck in untargeted metabolomics, despite rapid progress in predictive methods and tools during the past decade. Liquid chromat...
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Article
Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra
Metabolomics using nontargeted tandem mass spectrometry can detect thousands of molecules in a biological sample. However, structural molecule annotation is limited to structures present in libraries or databa...
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Open AccessSubstrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods
In this work, deoxyribose-5-phosphate aldolase (Ec DERA, EC 4.1.2.4) from Escherichia coli was chosen as the protein engineering target for improving the substrate preference towards smaller, non-phosphorylated a...
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Article
Open AccessLeveraging multi-way interactions for systematic prediction of pre-clinical drug combination effects
We present comboFM, a machine learning framework for predicting the responses of drug combinations in pre-clinical studies, such as those based on cell lines or patient-derived cells. comboFM models the cell c...
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Article
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
Mass spectrometry is a predominant experimental technique in metabolomics and related fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 (https://bio.informatik.uni-jena....
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Article
Multi-view kernel completion
In this paper, we introduce the first method that (1) can complete kernel matrices with completely missing rows and columns as opposed to individual missing kernel values, with help of information from other i...
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Open AccessCritical Assessment of Small Molecule Identification 2016: automated methods
The fourth round of the Critical Assessment of Small Molecule Identification (CASMI) Contest (www.casmi-contest.org) was held in 2016, with two new cat...
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Open AccessSelected proceedings of Machine Learning in Systems Biology: MLSB 2016
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Open AccessProfiling persistent tubercule bacilli from patient sputa during therapy predicts early drug efficacy
New treatment options are needed to maintain and improve therapy for tuberculosis, which caused the death of 1.5 million people in 2013 despite potential for an 86 % treatment success rate. A greater understan...
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Article
Multilabel classification through random graph ensembles
We present new methods for multilabel classification, relying on ensemble learning on a collection of random output graphs imposed on the multilabel, and a kernel-based structured output learner as the base cl...
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Article
Open AccessInferring branching pathways in genome-scale metabolic networks
A central problem in computational metabolic modelling is how to find biochemically plausible pathways between metabolites in a metabolic network. Two general, complementary frameworks have been utilized to fi...
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Open AccessTowards structured output prediction of enzyme function
In this paper we describe work in progress in develo** kernel methods for enzyme function prediction. Our focus is in develo** so called structured output prediction methods, where the enzymatic reaction i...
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Article
Open AccessAn analytic and systematic framework for estimating metabolic flux ratios from 13C tracer experiments
Metabolic fluxes provide invaluable insight on the integrated response of a cell to environmental stimuli or genetic modifications. Current computational methods for estimating the metabolic fluxes from 13C isoto...
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Open AccessInformation Theoretic Methods for Bioinformatics
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Open AccessProbabilistic modeling and machine learning in structural and systems biology
This supplement contains extended versions of a selected subset of papers presented at the workshop PMSB 2007, Probabilistic Modeling and Machine Learning in Structural and Systems Biology, Tuusula, Finland, f...
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Article
Efficient Multisplitting Revisited: Optima-Preserving Elimination of Partition Candidates
We consider multisplitting of numerical value ranges, a task that is encountered as a discretization step preceding induction and also embedded into learning algorithms. We are interested in finding the partit...
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Necessary and Sufficient Pre-processing in Numerical Range Discretization
The time complexities of class-driven numerical range discretization algorithms depend on the number of cut point candidates. Previous analysis has shown that only a subset of all cut points - the segment bord...