1,174 research outputs found
Machine Learning for Neuroimaging with Scikit-Learn
Statistical machine learning methods are increasingly used for neuroimaging
data analysis. Their main virtue is their ability to model high-dimensional
datasets, e.g. multivariate analysis of activation images or resting-state time
series. Supervised learning is typically used in decoding or encoding settings
to relate brain images to behavioral or clinical observations, while
unsupervised learning can uncover hidden structures in sets of images (e.g.
resting state functional MRI) or find sub-populations in large cohorts. By
considering different functional neuroimaging applications, we illustrate how
scikit-learn, a Python machine learning library, can be used to perform some
key analysis steps. Scikit-learn contains a very large set of statistical
learning algorithms, both supervised and unsupervised, and its application to
neuroimaging data provides a versatile tool to study the brain.Comment: Frontiers in neuroscience, Frontiers Research Foundation, 2013, pp.1
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Preparing sparse solvers for exascale computing.
Sparse solvers provide essential functionality for a wide variety of scientific applications. Highly parallel sparse solvers are essential for continuing advances in high-fidelity, multi-physics and multi-scale simulations, especially as we target exascale platforms. This paper describes the challenges, strategies and progress of the US Department of Energy Exascale Computing project towards providing sparse solvers for exascale computing platforms. We address the demands of systems with thousands of high-performance node devices where exposing concurrency, hiding latency and creating alternative algorithms become essential. The efforts described here are works in progress, highlighting current success and upcoming challenges. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'
Tensor Networks for Dimensionality Reduction and Large-Scale Optimizations. Part 2 Applications and Future Perspectives
Part 2 of this monograph builds on the introduction to tensor networks and
their operations presented in Part 1. It focuses on tensor network models for
super-compressed higher-order representation of data/parameters and related
cost functions, while providing an outline of their applications in machine
learning and data analytics. A particular emphasis is on the tensor train (TT)
and Hierarchical Tucker (HT) decompositions, and their physically meaningful
interpretations which reflect the scalability of the tensor network approach.
Through a graphical approach, we also elucidate how, by virtue of the
underlying low-rank tensor approximations and sophisticated contractions of
core tensors, tensor networks have the ability to perform distributed
computations on otherwise prohibitively large volumes of data/parameters,
thereby alleviating or even eliminating the curse of dimensionality. The
usefulness of this concept is illustrated over a number of applied areas,
including generalized regression and classification (support tensor machines,
canonical correlation analysis, higher order partial least squares),
generalized eigenvalue decomposition, Riemannian optimization, and in the
optimization of deep neural networks. Part 1 and Part 2 of this work can be
used either as stand-alone separate texts, or indeed as a conjoint
comprehensive review of the exciting field of low-rank tensor networks and
tensor decompositions.Comment: 232 page
Tensor Networks for Dimensionality Reduction and Large-Scale Optimizations. Part 2 Applications and Future Perspectives
Part 2 of this monograph builds on the introduction to tensor networks and
their operations presented in Part 1. It focuses on tensor network models for
super-compressed higher-order representation of data/parameters and related
cost functions, while providing an outline of their applications in machine
learning and data analytics. A particular emphasis is on the tensor train (TT)
and Hierarchical Tucker (HT) decompositions, and their physically meaningful
interpretations which reflect the scalability of the tensor network approach.
Through a graphical approach, we also elucidate how, by virtue of the
underlying low-rank tensor approximations and sophisticated contractions of
core tensors, tensor networks have the ability to perform distributed
computations on otherwise prohibitively large volumes of data/parameters,
thereby alleviating or even eliminating the curse of dimensionality. The
usefulness of this concept is illustrated over a number of applied areas,
including generalized regression and classification (support tensor machines,
canonical correlation analysis, higher order partial least squares),
generalized eigenvalue decomposition, Riemannian optimization, and in the
optimization of deep neural networks. Part 1 and Part 2 of this work can be
used either as stand-alone separate texts, or indeed as a conjoint
comprehensive review of the exciting field of low-rank tensor networks and
tensor decompositions.Comment: 232 page
Multilevel Weighted Support Vector Machine for Classification on Healthcare Data with Missing Values
This work is motivated by the needs of predictive analytics on healthcare
data as represented by Electronic Medical Records. Such data is invariably
problematic: noisy, with missing entries, with imbalance in classes of
interests, leading to serious bias in predictive modeling. Since standard data
mining methods often produce poor performance measures, we argue for
development of specialized techniques of data-preprocessing and classification.
In this paper, we propose a new method to simultaneously classify large
datasets and reduce the effects of missing values. It is based on a multilevel
framework of the cost-sensitive SVM and the expected maximization imputation
method for missing values, which relies on iterated regression analyses. We
compare classification results of multilevel SVM-based algorithms on public
benchmark datasets with imbalanced classes and missing values as well as real
data in health applications, and show that our multilevel SVM-based method
produces fast, and more accurate and robust classification results.Comment: arXiv admin note: substantial text overlap with arXiv:1503.0625
Training very large scale nonlinear SVMs using Alternating Direction Method of Multipliers coupled with the Hierarchically Semi-Separable kernel approximations
Typically, nonlinear Support Vector Machines (SVMs) produce significantly
higher classification quality when compared to linear ones but, at the same
time, their computational complexity is prohibitive for large-scale datasets:
this drawback is essentially related to the necessity to store and manipulate
large, dense and unstructured kernel matrices. Despite the fact that at the
core of training a SVM there is a \textit{simple} convex optimization problem,
the presence of kernel matrices is responsible for dramatic performance
reduction, making SVMs unworkably slow for large problems. Aiming to an
efficient solution of large-scale nonlinear SVM problems, we propose the use of
the \textit{Alternating Direction Method of Multipliers} coupled with
\textit{Hierarchically Semi-Separable} (HSS) kernel approximations. As shown in
this work, the detailed analysis of the interaction among their algorithmic
components unveils a particularly efficient framework and indeed, the presented
experimental results demonstrate a significant speed-up when compared to the
\textit{state-of-the-art} nonlinear SVM libraries (without significantly
affecting the classification accuracy)
Artificial Intelligence-Based Drug Design and Discovery
The drug discovery process from hit-to-lead has been a challenging task that requires simultaneously optimizing numerous factors from maximizing compound activity, efficacy to minimizing toxicity and adverse reactions. Recently, the advance of artificial intelligence technique enables drugs to be efficiently purposed in silico prior to chemical synthesis and experimental evaluation. In this chapter, we present fundamental concepts of artificial intelligence and their application in drug design and discovery. The emphasis will be on machine learning and deep learning, which demonstrated extensive utility in many branches of computer-aided drug discovery including de novo drug design, QSAR (Quantitative Structure–Activity Relationship) analysis, drug repurposing and chemical space visualization. We will demonstrate how artificial intelligence techniques can be leveraged for developing chemoinformatics pipelines and presented with real-world case studies and practical applications in drug design and discovery. Finally, we will discuss limitations and future direction to guide this rapidly evolving field
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