Validation of Soft Classification Models using Partial Class Memberships: An Extended Concept of Sensitivity & Co. applied to the Grading of Astrocytoma Tissues

We use partial class memberships in soft classification to model uncertain labelling and mixtures of classes. Partial class memberships are not restricted to predictions, but may also occur in reference labels (ground truth, gold standard diagnosis) for training and validation data. Classifier performance is usually expressed as fractions of the confusion matrix, such as sensitivity, specificity, negative and positive predictive values. We extend this concept to soft classification and discuss the bias and variance properties of the extended performance measures. Ambiguity in reference labels translates to differences between best-case, expected and worst-case performance. We show a second set of measures comparing expected and ideal performance which is closely related to regression performance, namely the root mean squared error RMSE and the mean absolute error MAE. All calculations apply to classical crisp classification as well as to soft classification (partial class memberships and/or one-class classifiers). The proposed performance measures allow to test classifiers with actual borderline cases. In addition, hardening of e.g. posterior probabilities into class labels is not necessary, avoiding the corresponding information loss and increase in variance. We implement the proposed performance measures in the R package "softclassval", which is available from CRAN and at http://softclassval.r-forge.r-project.org. Our reasoning as well as the importance of partial memberships for chemometric classification is illustrated by a real-word application: astrocytoma brain tumor tissue grading (80 patients, 37000 spectra) for finding surgical excision borders. As borderline cases are the actual target of the analytical technique, samples which are diagnosed to be borderline cases must be included in the validation.Comment: The manuscript is accepted for publication in Chemometrics and Intelligent Laboratory Systems. Supplementary figures and tables are at the end of the pd

Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method.

We report an evaluation of a semi-empirical quantum chemical method PM7 from the perspective of uncertainty quantification. Specifically, we apply Bound-to-Bound Data Collaboration, an uncertainty quantification framework, to characterize (a) variability of PM7 model parameter values consistent with the uncertainty in the training data and (b) uncertainty propagation from the training data to the model predictions. Experimental heats of formation of a homologous series of linear alkanes are used as the property of interest. The training data are chemically accurate, i.e., they have very low uncertainty by the standards of computational chemistry. The analysis does not find evidence of PM7 consistency with the entire data set considered as no single set of parameter values is found that captures the experimental uncertainties of all training data. A set of parameter values for PM7 was able to capture the training data within ±1 kcal/mol, but not to the smaller level of uncertainty in the reported data. Nevertheless, PM7 was found to be consistent for subsets of the training data. In such cases, uncertainty propagation from the chemically accurate training data to the predicted values preserves error within bounds of chemical accuracy if predictions are made for the molecules of comparable size. Otherwise, the error grows linearly with the relative size of the molecules

Robust Classification for Imprecise Environments

In real-world environments it usually is difficult to specify target operating conditions precisely, for example, target misclassification costs. This uncertainty makes building robust classification systems problematic. We show that it is possible to build a hybrid classifier that will perform at least as well as the best available classifier for any target conditions. In some cases, the performance of the hybrid actually can surpass that of the best known classifier. This robust performance extends across a wide variety of comparison frameworks, including the optimization of metrics such as accuracy, expected cost, lift, precision, recall, and workforce utilization. The hybrid also is efficient to build, to store, and to update. The hybrid is based on a method for the comparison of classifier performance that is robust to imprecise class distributions and misclassification costs. The ROC convex hull (ROCCH) method combines techniques from ROC analysis, decision analysis and computational geometry, and adapts them to the particulars of analyzing learned classifiers. The method is efficient and incremental, minimizes the management of classifier performance data, and allows for clear visual comparisons and sensitivity analyses. Finally, we point to empirical evidence that a robust hybrid classifier indeed is needed for many real-world problems.Comment: 24 pages, 12 figures. To be published in Machine Learning Journal. For related papers, see http://www.hpl.hp.com/personal/Tom_Fawcett/ROCCH

One-Class Classification: Taxonomy of Study and Review of Techniques

One-class classification (OCC) algorithms aim to build classification models when the negative class is either absent, poorly sampled or not well defined. This unique situation constrains the learning of efficient classifiers by defining class boundary just with the knowledge of positive class. The OCC problem has been considered and applied under many research themes, such as outlier/novelty detection and concept learning. In this paper we present a unified view of the general problem of OCC by presenting a taxonomy of study for OCC problems, which is based on the availability of training data, algorithms used and the application domains applied. We further delve into each of the categories of the proposed taxonomy and present a comprehensive literature review of the OCC algorithms, techniques and methodologies with a focus on their significance, limitations and applications. We conclude our paper by discussing some open research problems in the field of OCC and present our vision for future research.Comment: 24 pages + 11 pages of references, 8 figure

Automated reliability assessment for spectroscopic redshift measurements

We present a new approach to automate the spectroscopic redshift reliability assessment based on machine learning (ML) and characteristics of the redshift probability density function (PDF). We propose to rephrase the spectroscopic redshift estimation into a Bayesian framework, in order to incorporate all sources of information and uncertainties related to the redshift estimation process, and produce a redshift posterior PDF that will be the starting-point for ML algorithms to provide an automated assessment of a redshift reliability. As a use case, public data from the VIMOS VLT Deep Survey is exploited to present and test this new methodology. We first tried to reproduce the existing reliability flags using supervised classification to describe different types of redshift PDFs, but due to the subjective definition of these flags, soon opted for a new homogeneous partitioning of the data into distinct clusters via unsupervised classification. After assessing the accuracy of the new clusters via resubstitution and test predictions, unlabelled data from preliminary mock simulations for the Euclid space mission are projected into this mapping to predict their redshift reliability labels.Comment: Submitted on 02 June 2017 (v1). Revised on 08 September 2017 (v2). Latest version 28 September 2017 (this version v3

Time-Sensitive Bayesian Information Aggregation for Crowdsourcing Systems

Crowdsourcing systems commonly face the problem of aggregating multiple judgments provided by potentially unreliable workers. In addition, several aspects of the design of efficient crowdsourcing processes, such as defining worker's bonuses, fair prices and time limits of the tasks, involve knowledge of the likely duration of the task at hand. Bringing this together, in this work we introduce a new time--sensitive Bayesian aggregation method that simultaneously estimates a task's duration and obtains reliable aggregations of crowdsourced judgments. Our method, called BCCTime, builds on the key insight that the time taken by a worker to perform a task is an important indicator of the likely quality of the produced judgment. To capture this, BCCTime uses latent variables to represent the uncertainty about the workers' completion time, the tasks' duration and the workers' accuracy. To relate the quality of a judgment to the time a worker spends on a task, our model assumes that each task is completed within a latent time window within which all workers with a propensity to genuinely attempt the labelling task (i.e., no spammers) are expected to submit their judgments. In contrast, workers with a lower propensity to valid labeling, such as spammers, bots or lazy labelers, are assumed to perform tasks considerably faster or slower than the time required by normal workers. Specifically, we use efficient message-passing Bayesian inference to learn approximate posterior probabilities of (i) the confusion matrix of each worker, (ii) the propensity to valid labeling of each worker, (iii) the unbiased duration of each task and (iv) the true label of each task. Using two real-world public datasets for entity linking tasks, we show that BCCTime produces up to 11% more accurate classifications and up to 100% more informative estimates of a task's duration compared to state-of-the-art methods