Daniel Peralta

Germán González-Almagro, Daniel Peralta, Eli De Poorter et al.

Clustering is a well-known unsupervised machine learning approach capable of automatically grouping discrete sets of instances with similar characteristics. Constrained clustering is a semi-supervised extension to this process that can be used when expert knowledge is available to indicate constraints that can be exploited. Well-known examples of such constraints are must-link (indicating that two instances belong to the same group) and cannot-link (two instances definitely do not belong together). The research area of constrained clustering has grown significantly over the years with a large variety of new algorithms and more advanced types of constraints being proposed. However, no unifying overview is available to easily understand the wide variety of available methods, constraints and benchmarks. To remedy this, this study presents in-detail the background of constrained clustering and provides a novel ranked taxonomy of the types of constraints that can be used in constrained clustering. In addition, it focuses on the instance-level pairwise constraints, and gives an overview of its applications and its historical context. Finally, it presents a statistical analysis covering 307 constrained clustering methods, categorizes them according to their features, and provides a ranking score indicating which methods have the most potential based on their popularity and validation quality. Finally, based upon this analysis, potential pitfalls and future research directions are provided.

Christoph Bergmeir, Frits de Nijs, Evgenii Genov et al.

Predict+Optimize frameworks integrate forecasting and optimization to address real-world challenges such as renewable energy scheduling, where variability and uncertainty are critical factors. This paper benchmarks solutions from the IEEE-CIS Technical Challenge on Predict+Optimize for Renewable Energy Scheduling, focusing on forecasting renewable production and demand and optimizing energy cost. The competition attracted 49 participants in total. The top-ranked method employed stochastic optimization using LightGBM ensembles, and achieved at least a 2% reduction in energy costs compared to deterministic approaches, demonstrating that the most accurate point forecast does not necessarily guarantee the best performance in downstream optimization. The published data and problem setting establish a benchmark for further research into integrated forecasting-optimization methods for energy systems, highlighting the importance of considering forecast uncertainty in optimization models to achieve cost-effective and reliable energy management. The novelty of this work lies in its comprehensive evaluation of Predict+Optimize methodologies applied to a real-world renewable energy scheduling problem, providing insights into the scalability, generalizability, and effectiveness of the proposed solutions. Potential applications extend beyond energy systems to any domain requiring integrated forecasting and optimization, such as supply chain management, transportation planning, and financial portfolio optimization.

Oliver Urs Lenz, Daniel Peralta, Chris Cornelis

By filling in missing values in datasets, imputation allows these datasets to be used with algorithms that cannot handle missing values by themselves. However, missing values may in principle contribute useful information that is lost through imputation. The missing-indicator approach can be used in combination with imputation to instead represent this information as a part of the dataset. There are several theoretical considerations why missing-indicators may or may not be beneficial, but there has not been any large-scale practical experiment on real-life datasets to test this question for machine learning predictions. We perform this experiment for three imputation strategies and a range of different classification algorithms, on the basis of twenty real-life datasets. In a follow-up experiment, we determine attribute-specific missingness thresholds for each classifier above which missing-indicators are more likely than not to increase classification performance. And in a second follow-up experiment, we evaluate numerical imputation of one-hot encoded categorical attributes. We reach the following conclusions. Firstly, missing-indicators generally increase classification performance. Secondly, with missing-indicators, nearest neighbour and iterative imputation do not lead to better performance than simple mean/mode imputation. Thirdly, for decision trees, pruning is necessary to prevent overfitting. Fourthly, the thresholds above which missing-indicators are more likely than not to improve performance are lower for categorical attributes than for numerical attributes. Lastly, mean imputation of numerical attributes preserves some of the information from missing values. Consequently, when not using missing-indicators it can be advantageous to apply mean imputation to one-hot encoded categorical attributes instead of mode imputation.

Oliver Urs Lenz, Daniel Peralta, Chris Cornelis

We propose polar encoding, a representation of categorical and numerical $[0,1]$-valued attributes with missing values to be used in a classification context. We argue that this is a good baseline approach, because it can be used with any classification algorithm, preserves missingness information, is very simple to apply and offers good performance. In particular, unlike the existing missing-indicator approach, it does not require imputation, ensures that missing values are equidistant from non-missing values, and lets decision tree algorithms choose how to split missing values, thereby providing a practical realisation of the "missingness incorporated in attributes" (MIA) proposal. Furthermore, we show that categorical and $[0,1]$-valued attributes can be viewed as special cases of a single attribute type, corresponding to the classical concept of barycentric coordinates, and that this offers a natural interpretation of polar encoding as a fuzzified form of one-hot encoding. With an experiment based on twenty real-life datasets with missing values, we show that, in terms of the resulting classification performance, polar encoding performs better than the state-of-the-art strategies "multiple imputation by chained equations" (MICE) and "multiple imputation with denoising autoencoders" (MIDAS) and -- depending on the classifier -- about as well or better than mean/mode imputation with missing-indicators.

Bhanu Angam, Alessandro Beretta, Eli De Poorter et al.

Vaccine supply chain optimization can benefit from hierarchical time series forecasting, when grouping the vaccines by type or location. However, forecasts of different hierarchy levels become incoherent when higher levels do not match the sum of the lower levels forecasts, which can be addressed by reconciliation methods. In this paper, we tackle the vaccine sale forecasting problem by modeling sales data from GSK between 2010 and 2021 as a hierarchical time series. After forecasting future values with several ARIMA models, we systematically compare the performance of various reconciliation methods, using statistical tests. We also compare the performance of the forecast before and after COVID. The results highlight Minimum Trace and Weighted Least Squares with Structural scaling as the best performing methods, which provided a coherent forecast while reducing the forecast error of the baseline ARIMA.

Oliver Urs Lenz, Daniel Peralta, Chris Cornelis

We provide a thorough treatment of one-class classification with hyperparameter optimisation for five data descriptors: Support Vector Machine (SVM), Nearest Neighbour Distance (NND), Localised Nearest Neighbour Distance (LNND), Local Outlier Factor (LOF) and Average Localised Proximity (ALP). The hyperparameters of SVM and LOF have to be optimised through cross-validation, while NND, LNND and ALP allow an efficient form of leave-one-out validation and the reuse of a single nearest-neighbour query. We experimentally evaluate the effect of hyperparameter optimisation with 246 classification problems drawn from 50 datasets. From a selection of optimisation algorithms, the recent Malherbe-Powell proposal optimises the hyperparameters of all data descriptors most efficiently. We calculate the increase in test AUROC and the amount of overfitting as a function of the number of hyperparameter evaluations. After 50 evaluations, ALP and SVM significantly outperform LOF, NND and LNND, and LOF and NND outperform LNND. The performance of ALP and SVM is comparable, but ALP can be optimised more efficiently so constitutes a good default choice. Alternatively, using validation AUROC as a selection criterion between ALP or SVM gives the best overall result, and NND is the least computationally demanding option. We thus end up with a clear trade-off between three choices, allowing practitioners to make an informed decision.

Oliver Urs Lenz, Daniel Peralta, Chris Cornelis

One-class classification is a challenging subfield of machine learning in which so-called data descriptors are used to predict membership of a class based solely on positive examples of that class, and no counter-examples. A number of data descriptors that have been shown to perform well in previous studies of one-class classification, like the Support Vector Machine (SVM), require setting one or more hyperparameters. There has been no systematic attempt to date to determine optimal default values for these hyperparameters, which limits their ease of use, especially in comparison with hyperparameter-free proposals like the Isolation Forest (IF). We address this issue by determining optimal default hyperparameter values across a collection of 246 one-class classification problems derived from 50 different real-world datasets. In addition, we propose a new data descriptor, Average Localised Proximity (ALP) to address certain issues with existing approaches based on nearest neighbour distances. Finally, we evaluate classification performance using a leave-one-dataset-out procedure, and find strong evidence that ALP outperforms IF and a number of other data descriptors, as well as weak evidence that it outperforms SVM, making ALP a good default choice.

Daniel Peralta, Isaac Triguero, Salvador García et al.

Fingerprint classification is one of the most common approaches to accelerate the identification in large databases of fingerprints. Fingerprints are grouped into disjoint classes, so that an input fingerprint is compared only with those belonging to the predicted class, reducing the penetration rate of the search. The classification procedure usually starts by the extraction of features from the fingerprint image, frequently based on visual characteristics. In this work, we propose an approach to fingerprint classification using convolutional neural networks, which avoid the necessity of an explicit feature extraction process by incorporating the image processing within the training of the classifier. Furthermore, such an approach is able to predict a class even for low-quality fingerprints that are rejected by commonly used algorithms, such as FingerCode. The study gives special importance to the robustness of the classification for different impressions of the same fingerprint, aiming to minimize the penetration in the database. In our experiments, convolutional neural networks yielded better accuracy and penetration rate than state-of-the-art classifiers based on explicit feature extraction. The tested networks also improved on the runtime, as a result of the joint optimization of both feature extraction and classification.