4,764 research outputs found
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization
Undetected overfitting can occur when there are significant redundancies
between training and validation data. We describe AVE, a new measure of
training-validation redundancy for ligand-based classification problems that
accounts for the similarity amongst inactive molecules as well as active. We
investigated seven widely-used benchmarks for virtual screening and
classification, and show that the amount of AVE bias strongly correlates with
the performance of ligand-based predictive methods irrespective of the
predicted property, chemical fingerprint, similarity measure, or
previously-applied unbiasing techniques. Therefore, it may be that the
previously-reported performance of most ligand-based methods can be explained
by overfitting to benchmarks rather than good prospective accuracy
DSL: Discriminative Subgraph Learning via Sparse Self-Representation
The goal in network state prediction (NSP) is to classify the global state
(label) associated with features embedded in a graph. This graph structure
encoding feature relationships is the key distinctive aspect of NSP compared to
classical supervised learning. NSP arises in various applications: gene
expression samples embedded in a protein-protein interaction (PPI) network,
temporal snapshots of infrastructure or sensor networks, and fMRI coherence
network samples from multiple subjects to name a few. Instances from these
domains are typically ``wide'' (more features than samples), and thus, feature
sub-selection is required for robust and generalizable prediction. How to best
employ the network structure in order to learn succinct connected subgraphs
encompassing the most discriminative features becomes a central challenge in
NSP. Prior work employs connected subgraph sampling or graph smoothing within
optimization frameworks, resulting in either large variance of quality or weak
control over the connectivity of selected subgraphs.
In this work we propose an optimization framework for discriminative subgraph
learning (DSL) which simultaneously enforces (i) sparsity, (ii) connectivity
and (iii) high discriminative power of the resulting subgraphs of features. Our
optimization algorithm is a single-step solution for the NSP and the associated
feature selection problem. It is rooted in the rich literature on
maximal-margin optimization, spectral graph methods and sparse subspace
self-representation. DSL simultaneously ensures solution interpretability and
superior predictive power (up to 16% improvement in challenging instances
compared to baselines), with execution times up to an hour for large instances.Comment: 9 page
A machine learning approach to pedestrian detection for autonomous vehicles using High-Definition 3D Range Data
This article describes an automated sensor-based system to detect pedestrians in an autonomous vehicle application. Although the vehicle is equipped with a broad set of sensors, the article focuses on the processing of the information generated by a Velodyne HDL-64E LIDAR sensor. The cloud of points generated by the sensor (more than 1 million points per revolution) is processed to detect pedestrians, by selecting cubic shapes and applying machine vision and machine learning algorithms to the XY, XZ, and YZ projections of the points contained in the cube. The work relates an exhaustive analysis of the performance of three different machine learning algorithms: k-Nearest Neighbours (kNN), Naïve Bayes classifier (NBC), and Support Vector Machine (SVM). These algorithms have been trained with 1931 samples. The final performance of the method, measured a real traffic scenery, which contained 16 pedestrians and 469 samples of non-pedestrians, shows sensitivity (81.2%), accuracy (96.2%) and specificity (96.8%).This work was partially supported by ViSelTR (ref. TIN2012-39279) and cDrone (ref. TIN2013-45920-R) projects of the Spanish Government, and the “Research Programme for Groups of Scientific Excellence at Region of Murcia” of the Seneca Foundation (Agency for Science and Technology of the Region of Murcia—19895/GERM/15). 3D LIDAR has been funded by UPCA13-3E-1929 infrastructure projects of the Spanish Government. Diego Alonso wishes to thank the Spanish Ministerio de Educación, Cultura y Deporte, Subprograma Estatal de Movilidad, Plan Estatal de Investigación Científica y Técnica y de Innovación 2013–2016 for grant CAS14/00238
Inverse Projection Representation and Category Contribution Rate for Robust Tumor Recognition
Sparse representation based classification (SRC) methods have achieved
remarkable results. SRC, however, still suffer from requiring enough training
samples, insufficient use of test samples and instability of representation. In
this paper, a stable inverse projection representation based classification
(IPRC) is presented to tackle these problems by effectively using test samples.
An IPR is firstly proposed and its feasibility and stability are analyzed. A
classification criterion named category contribution rate is constructed to
match the IPR and complete classification. Moreover, a statistical measure is
introduced to quantify the stability of representation-based classification
methods. Based on the IPRC technique, a robust tumor recognition framework is
presented by interpreting microarray gene expression data, where a two-stage
hybrid gene selection method is introduced to select informative genes.
Finally, the functional analysis of candidate's pathogenicity-related genes is
given. Extensive experiments on six public tumor microarray gene expression
datasets demonstrate the proposed technique is competitive with
state-of-the-art methods.Comment: 14 pages, 19 figures, 10 table
Regularization and Kernelization of the Maximin Correlation Approach
Robust classification becomes challenging when each class consists of
multiple subclasses. Examples include multi-font optical character recognition
and automated protein function prediction. In correlation-based
nearest-neighbor classification, the maximin correlation approach (MCA)
provides the worst-case optimal solution by minimizing the maximum
misclassification risk through an iterative procedure. Despite the optimality,
the original MCA has drawbacks that have limited its wide applicability in
practice. That is, the MCA tends to be sensitive to outliers, cannot
effectively handle nonlinearities in datasets, and suffers from having high
computational complexity. To address these limitations, we propose an improved
solution, named regularized maximin correlation approach (R-MCA). We first
reformulate MCA as a quadratically constrained linear programming (QCLP)
problem, incorporate regularization by introducing slack variables in the
primal problem of the QCLP, and derive the corresponding Lagrangian dual. The
dual formulation enables us to apply the kernel trick to R-MCA so that it can
better handle nonlinearities. Our experimental results demonstrate that the
regularization and kernelization make the proposed R-MCA more robust and
accurate for various classification tasks than the original MCA. Furthermore,
when the data size or dimensionality grows, R-MCA runs substantially faster by
solving either the primal or dual (whichever has a smaller variable dimension)
of the QCLP.Comment: Submitted to IEEE Acces
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