Application of metabolomics to plant genotype discrimination using statistics and machine learning

Janet Taylor, Ross D King, Thomas Altmann and Oliver Fiehn (2002). Application of metabolomics to plant genotype discrimination using statistics and machine learning. 1st European Conference on Computational Biology (ECCB). (published as a journal supplement in Bioinformatics 18: S241-S248).

Slow Release Drug Dissolution Profile Prediction in Pharmaceutical Manufacturing: a Multivariate and Machine Learning Approach

Slow release drugs must be manufactured to meet target specifications with respect to dissolution curve profiles. In this paper we consider the problem of identifying the drivers of dissolution curve variability of a drug from historical manufacturing data. Several data sources are considered: raw material parameters, coating data, loss on drying and pellet size statistics. The methodology employed is to develop predictive models using LASSO, a powerful machine learning algorithm for regression with high-dimensional datasets. LASSO provides sparse solutions facilitating the identification of the most important causes of variability in the drug fabrication process. The proposed methodology is illustrated using manufacturing data for a slow release drug.

Machine learning Vasicek model calibration with Gaussian processes

In this article, we calibrate the Vasicek interest rate model under the risk neutral measure by learning the model parameters using Gaussian processes for machine learning regression. The calibration is done by maximizing the likelihood of zero coupon bond log prices, using mean and covariance functions computed analytically, as well as likelihood derivatives with respect to the parameters. The maximization method used is the conjugate gradients. The only prices needed for calibration are zero coupon bond prices and the parameters are directly obtained in the arbitrage free risk neutral measure.

Prediction Of Hydrological Models’ Uncertainty By A Committee Of Machine Learning-Models

This study presents an approach to combine uncertainties of the hydrological model outputs predicted from a number of machine learning models. The machine learning based uncertainty prediction approach is very useful for estimation of hydrological models' uncertainty in particular hydro-metrological situation in real-time application [1]. In this approach the hydrological model realizations from Monte Carlo simulations are used to build different machine learning uncertainty models to predict uncertainty (quantiles of pdf) of the a deterministic output from hydrological model . Uncertainty models are trained using antecedent precipitation and streamflows as inputs. The trained models are then employed to predict the model output uncertainty which is specific for the new input data. We used three machine learning models namely artificial neural networks, model tree, locally weighted regression to predict output uncertainties. These three models produce similar verification results, which can be improved by merging their outputs dynamically. We propose an approach to form a committee of the three models to combine their outputs. The approach is applied to estimate uncertainty of streamflows simulation from a conceptual hydrological model in the Brue catchment in UK and the Bagmati catchment in Nepal. The verification results show that merged output is better than an individual model output. [1] D. L. Shrestha, N. Kayastha, and D. P. Solomatine, and R. Price. Encapsulation of parameteric uncertainty statistics by various predictive machine learning models: MLUE method, Journal of Hydroinformatic, in press, 2013.

Predicting the concentration of residual methanol in industrial formalin using machine learning

In this thesis, a machine learning approach was used to develop a predictive model for residual methanol concentration in industrial formalin produced at the Akzo Nobel factory in Kristinehamn, Sweden. The MATLABTM computational environment supplemented with the Statistics and Machine LearningTM toolbox from the MathWorks were used to test various machine learning algorithms on the formalin production data from Akzo Nobel. As a result, the Gaussian Process Regression algorithm was found to provide the best results and was used to create the predictive model. The model was compiled to a stand-alone application with a graphical user interface using the MATLAB CompilerTM.

Empirical comparison of machine learning algorithms for image texture classification with application to vegetation management in power line corridors

This paper reports on the empirical comparison of seven machine learning algorithms in texture classification with application to vegetation management in power line corridors. Aiming at classifying tree species in power line corridors, object-based method is employed. Individual tree crowns are segmented as the basic classification units and three classic texture features are extracted as the input to the classification algorithms. Several widely used performance metrics are used to evaluate the classification algorithms. The experimental results demonstrate that the classification performance depends on the performance matrix, the characteristics of datasets and the feature used.

Machine learning techniques to improve software quality

A significant proportion of the cost of software development is due to software testing and maintenance. This is in part the result of the inevitable imperfections due to human error, lack of quality during the design and coding of software, and the increasing need to reduce faults to improve customer satisfaction in a competitive marketplace. Given the cost and importance of removing errors improvements in fault detection and removal can be of significant benefit. The earlier in the development process faults can be found, the less it costs to correct them and the less likely other faults are to develop. This research aims to make the testing process more efficient and effective by identifying those software modules most likely to contain faults, allowing testing efforts to be carefully targeted. This is done with the use of machine learning algorithms which use examples of fault prone and not fault prone modules to develop predictive models of quality. In order to learn the numerical mapping between module and classification, a module is represented in terms of software metrics. A difficulty in this sort of problem is sourcing software engineering data of adequate quality. In this work, data is obtained from two sources, the NASA Metrics Data Program, and the open source Eclipse project. Feature selection before learning is applied, and in this area a number of different feature selection methods are applied to find which work best. Two machine learning algorithms are applied to the data - Naive Bayes and the Support Vector Machine - and predictive results are compared to those of previous efforts and found to be superior on selected data sets and comparable on others. In addition, a new classification method is proposed, Rank Sum, in which a ranking abstraction is laid over bin densities for each class, and a classification is determined based on the sum of ranks over features. A novel extension of this method is also described based on an observed polarising of points by class when rank sum is applied to training data to convert it into 2D rank sum space. SVM is applied to this transformed data to produce models the parameters of which can be set according to trade-off curves to obtain a particular performance trade-off.

Application of machine learning in fault diagnostics of mechanical systems

A diagnostic method based on Bayesian Networks (probabilistic graphical models) is presented. Unlike conventional diagnostic approaches, in this method instead of focusing on system residuals at one or a few operating points, diagnosis is done by analyzing system behavior patterns over a window of operation. It is shown how this approach can loosen the dependency of diagnostic methods on precise system modeling while maintaining the desired characteristics of fault detection and diagnosis (FDD) tools (fault isolation, robustness, adaptability, and scalability) at a satisfactory level. As an example, the method is applied to fault diagnosis in HVAC systems, an area with considerable modeling and sensor network constraints.

Evidence for CRHR1 in multiple sclerosis using supervised machine learning and meta-analysis in 12 566 individuals

The primary genetic risk factor in multiple sclerosis (MS) is the HLA-DRB1*1501 allele; however, much of the remaining genetic contribution to MS has yet to be elucidated. Several lines of evidence support a role for neuroendocrine system involvement in autoimmunity which may, in part, be genetically determined. Here, we comprehensively investigated variation within eight candidate hypothalamic-pituitary-adrenal (HPA) axis genes and susceptibility to MS. A total of 326 SNPs were investigated in a discovery dataset of 1343 MS cases and 1379 healthy controls of European ancestry using a multi-analytical strategy. Random Forests, a supervised machine-learning algorithm, identified eight intronic SNPs within the corticotrophin-releasing hormone receptor 1 or CRHR1 locus on 17q21.31 as important predictors of MS. On the basis of univariate analyses, six CRHR1 variants were associated with decreased risk for disease following a conservative correction for multiple tests. Independent replication was observed for CRHR1 in a large meta-analysis comprising 2624 MS cases and 7220 healthy controls of European ancestry. Results from a combined meta-analysis of all 3967 MS cases and 8599 controls provide strong evidence for the involvement of CRHR1 in MS. The strongest association was observed for rs242936 (OR = 0.82, 95% CI = 0.74-0.90, P = 9.7 × 10-5). Replicated CRHR1 variants appear to exist on a single associated haplotype. Further investigation of mechanisms involved in HPA axis regulation and response to stress in MS pathogenesis is warranted. © The Author 2010. Published by Oxford University Press. All rights reserved.

A comparison of methods for classifying clinical samples based on proteomics data : a case study for statistical and machine learning approaches

The discovery of protein variation is an important strategy in disease diagnosis within the biological sciences. The current benchmark for elucidating information from multiple biological variables is the so called “omics” disciplines of the biological sciences. Such variability is uncovered by implementation of multivariable data mining techniques which come under two primary categories, machine learning strategies and statistical based approaches. Typically proteomic studies can produce hundreds or thousands of variables, p, per observation, n, depending on the analytical platform or method employed to generate the data. Many classification methods are limited by an n≪p constraint, and as such, require pre-treatment to reduce the dimensionality prior to classification. Recently machine learning techniques have gained popularity in the field for their ability to successfully classify unknown samples. One limitation of such methods is the lack of a functional model allowing meaningful interpretation of results in terms of the features used for classification. This is a problem that might be solved using a statistical model-based approach where not only is the importance of the individual protein explicit, they are combined into a readily interpretable classification rule without relying on a black box approach. Here we incorporate statistical dimension reduction techniques Partial Least Squares (PLS) and Principal Components Analysis (PCA) followed by both statistical and machine learning classification methods, and compared them to a popular machine learning technique, Support Vector Machines (SVM). Both PLS and SVM demonstrate strong utility for proteomic classification problems.