Sašo Džeroski

Hector Zenil, Jesper Tegnér, Felipe S. Abrahão et al. · cambridge

Recent advances in machine learning and AI, including Generative AI and LLMs, are disrupting technological innovation, product development, and society as a whole. AI's contribution to technology can come from multiple approaches that require access to large training data sets and clear performance evaluation criteria, ranging from pattern recognition and classification to generative models. Yet, AI has contributed less to fundamental science in part because large data sets of high-quality data for scientific practice and model discovery are more difficult to access. Generative AI, in general, and Large Language Models in particular, may represent an opportunity to augment and accelerate the scientific discovery of fundamental deep science with quantitative models. Here we explore and investigate aspects of an AI-driven, automated, closed-loop approach to scientific discovery, including self-driven hypothesis generation and open-ended autonomous exploration of the hypothesis space. Integrating AI-driven automation into the practice of science would mitigate current problems, including the replication of findings, systematic production of data, and ultimately democratisation of the scientific process. Realising these possibilities requires a vision for augmented AI coupled with a diversity of AI approaches able to deal with fundamental aspects of causality analysis and model discovery while enabling unbiased search across the space of putative explanations. These advances hold the promise to unleash AI's potential for searching and discovering the fundamental structure of our world beyond what human scientists have been able to achieve. Such a vision would push the boundaries of new fundamental science rather than automatize current workflows and instead open doors for technological innovation to tackle some of the greatest challenges facing humanity today.

Matej Martinc, Goran Dražič, Anton Kokalj et al.

Four-dimensional scanning transmission electron microscopy (4D-STEM) provides rich, atomic-scale insights into materials structures. However, extracting specific physical properties - such as polarization directions essential for understanding functional properties of ferroelectrics - remains a significant challenge. In this study, we systematically benchmark multiple machine learning models, namely ResNet, VGG, a custom convolutional neural network, and PCA-informed k-Nearest Neighbors, to automate the detection of polarization directions from 4D-STEM diffraction patterns in ferroelectric potassium sodium niobate. While models trained on synthetic data achieve high accuracy on idealized synthetic diffraction patterns of equivalent thickness, the domain gap between simulation and experiment remains a critical barrier to real-world deployment. In this context, a custom made prototype representation training regime and PCA-based methods, combined with data augmentation and filtering, can better bridge this gap. Error analysis reveals periodic missclassification patterns, indicating that not all diffraction patterns carry enough information for a successful classification. Additionally, our qualitative analysis demonstrates that irregularities in the model's prediction patterns correlate with defects in the crystal structure, suggesting that supervised models could be used for detecting structural defects. These findings guide the development of robust, transferable machine learning tools for electron microscopy analysis.

Sebastian Mežnar, Sašo Džeroski, Ljupčo Todorovski

We propose an approach to symbolic regression based on a novel variational autoencoder for generating hierarchical structures, HVAE. It combines simple atomic units with shared weights to recursively encode and decode the individual nodes in the hierarchy. Encoding is performed bottom-up and decoding top-down. We empirically show that HVAE can be trained efficiently with small corpora of mathematical expressions and can accurately encode expressions into a smooth low-dimensional latent space. The latter can be efficiently explored with various optimization methods to address the task of symbolic regression. Indeed, random search through the latent space of HVAE performs better than random search through expressions generated by manually crafted probabilistic grammars for mathematical expressions. Finally, EDHiE system for symbolic regression, which applies an evolutionary algorithm to the latent space of HVAE, reconstructs equations from a standard symbolic regression benchmark better than a state-of-the-art system based on a similar combination of deep learning and evolutionary algorithms.ž

Ana Kostovska, Diederick Vermetten, Sašo Džeroski et al.

Selecting the most suitable algorithm and determining its hyperparameters for a given optimization problem is a challenging task. Accurately predicting how well a certain algorithm could solve the problem is hence desirable. Recent studies in single-objective numerical optimization show that supervised machine learning methods can predict algorithm performance using landscape features extracted from the problem instances. Existing approaches typically treat the algorithms as black-boxes, without consideration of their characteristics. To investigate in this work if a selection of landscape features that depends on algorithms properties could further improve regression accuracy, we regard the modular CMA-ES framework and estimate how much each landscape feature contributes to the best algorithm performance regression models. Exploratory data analysis performed on this data indicate that the set of most relevant features does not depend on the configuration of individual modules, but the influence that these features have on regression accuracy does. In addition, we have shown that by using classifiers that take the features relevance on the model accuracy, we are able to predict the status of individual modules in the CMA-ES configurations.

Ana Kostovska, Diederick Vermetten, Carola Doerr et al.

Many optimization algorithm benchmarking platforms allow users to share their experimental data to promote reproducible and reusable research. However, different platforms use different data models and formats, which drastically complicates the identification of relevant datasets, their interpretation, and their interoperability. Therefore, a semantically rich, ontology-based, machine-readable data model that can be used by different platforms is highly desirable. In this paper, we report on the development of such an ontology, which we call OPTION (OPTImization algorithm benchmarking ONtology). Our ontology provides the vocabulary needed for semantic annotation of the core entities involved in the benchmarking process, such as algorithms, problems, and evaluation measures. It also provides means for automatic data integration, improved interoperability, and powerful querying capabilities, thereby increasing the value of the benchmarking data. We demonstrate the utility of OPTION, by annotating and querying a corpus of benchmark performance data from the BBOB collection of the COCO framework and from the Yet Another Black-Box Optimization Benchmark (YABBOB) family of the Nevergrad environment. In addition, we integrate features of the BBOB functional performance landscape into the OPTION knowledge base using publicly available datasets with exploratory landscape analysis. Finally, we integrate the OPTION knowledge base into the IOHprofiler environment and provide users with the ability to perform meta-analysis of performance data.

Ana Kostovska, Diederick Vermetten, Sašo Džeroski et al.

Empirical data plays an important role in evolutionary computation research. To make better use of the available data, ontologies have been proposed in the literature to organize their storage in a structured way. However, the full potential of these formal methods to capture our domain knowledge has yet to be demonstrated. In this work, we evaluate a performance prediction model built on top of the extension of the recently proposed OPTION ontology. More specifically, we first extend the OPTION ontology with the vocabulary needed to represent modular black-box optimization algorithms. Then, we use the extended OPTION ontology, to create knowledge graphs with fixed-budget performance data for two modular algorithm frameworks, modCMA, and modDE, for the 24 noiseless BBOB benchmark functions. We build the performance prediction model using a knowledge graph embedding-based methodology. Using a number of different evaluation scenarios, we show that a triple classification approach, a fairly standard predictive modeling task in the context of knowledge graphs, can correctly predict whether a given algorithm instance will be able to achieve a certain target precision for a given problem instance. This approach requires feature representation of algorithms and problems. While the latter is already well developed, we hope that our work will motivate the community to collaborate on appropriate algorithm representations.

Jurica Levatić, Michelangelo Ceci, Dragi Kocev et al.

Semi-supervised learning (SSL) is a common approach to learning predictive models using not only labeled examples, but also unlabeled examples. While SSL for the simple tasks of classification and regression has received a lot of attention from the research community, this is not properly investigated for complex prediction tasks with structurally dependent variables. This is the case of multi-label classification and hierarchical multi-label classification tasks, which may require additional information, possibly coming from the underlying distribution in the descriptive space provided by unlabeled examples, to better face the challenging task of predicting simultaneously multiple class labels. In this paper, we investigate this aspect and propose a (hierarchical) multi-label classification method based on semi-supervised learning of predictive clustering trees. We also extend the method towards ensemble learning and propose a method based on the random forest approach. Extensive experimental evaluation conducted on 23 datasets shows significant advantages of the proposed method and its extension with respect to their supervised counterparts. Moreover, the method preserves interpretability and reduces the time complexity of classical tree-based models.

Jure Brence, Dragan Mihailović, Viktor Kabanov et al.

Noisy intermediate-scale quantum (NISQ) devices are spearheading the second quantum revolution. Of these, quantum annealers are the only ones currently offering real world, commercial applications on as many as 5000 qubits. The size of problems that can be solved by quantum annealers is limited mainly by errors caused by environmental noise and intrinsic imperfections of the processor. We address the issue of intrinsic imperfections with a novel error correction approach, based on machine learning methods. Our approach adjusts the input Hamiltonian to maximize the probability of finding the solution. In our experiments, the proposed error correction method improved the performance of annealing by up to three orders of magnitude and enabled the solving of a previously intractable, maximally complex problem.

Ana Kostovska, Carola Doerr, Sašo Džeroski et al.

Multi-label classification (MLC) is an ML task of predictive modeling in which a data instance can simultaneously belong to multiple classes. MLC is increasingly gaining interest in different application domains such as text mining, computer vision, and bioinformatics. Several MLC algorithms have been proposed in the literature, resulting in a meta-optimization problem that the user needs to address: which MLC approach to select for a given dataset? To address this algorithm selection problem, we investigate in this work the quality of an automated approach that uses characteristics of the datasets - so-called features - and a trained algorithm selector to choose which algorithm to apply for a given task. For our empirical evaluation, we use a portfolio of 38 datasets. We consider eight MLC algorithms, whose quality we evaluate using six different performance metrics. We show that our automated algorithm selector outperforms any of the single MLC algorithms, and this is for all evaluated performance measures. Our selection approach is explainable, a characteristic that we exploit to investigate which meta-features have the largest influence on the decisions made by the algorithm selector. Finally, we also quantify the importance of the most significant meta-features for various domains.

Marko Djukanović, Nikola Balaban, Christian Blum et al.

This paper addresses the Variable Gapped Longest Common Subsequence (VGLCS) problem, a generalization of the classical LCS problem involving flexible gap constraints between consecutive solutions' characters. The problem arises in molecular sequence comparison, where structural distance constraints between residues must be respected, and in time-series analysis where events are required to occur within specified temporal delays. We propose a search framework based on the root-based state graph representation, in which the state space comprises a generally large number of rooted state subgraphs. To cope with the resulting combinatorial explosion, an iterative beam search strategy is employed, dynamically maintaining a global pool of promising candidate root nodes, enabling effective control of diversification across iterations. To exploit the search for high-quality solutions, several known heuristics from the LCS literature are utilized into the standalone beam search procedure. To the best of our knowledge, this is the first comprehensive computational study on the VGLCS problem comprising 320 synthetic instances with up to 10 input sequences and up to 500 characters. Experimental results show robustness of the designed approach over the baseline beam search in comparable runtimes.

Ana Kostovska, Jasmin Bogatinovski, Andrej Treven et al.

The multi-label classification (MLC) task has increasingly been receiving interest from the machine learning (ML) community, as evidenced by the growing number of papers and methods that appear in the literature. Hence, ensuring proper, correct, robust, and trustworthy benchmarking is of utmost importance for the further development of the field. We believe that this can be achieved by adhering to the recently emerged data management standards, such as the FAIR (Findable, Accessible, Interoperable, and Reusable) and TRUST (Transparency, Responsibility, User focus, Sustainability, and Technology) principles. To FAIRify the MLC datasets, we introduce an ontology-based online catalogue of MLC datasets that follow these principles. The catalogue extensively describes many MLC datasets with comprehensible meta-features, MLC-specific semantic descriptions, and different data provenance information. The MLC data catalogue is extensively described in our recent publication in Nature Scientific Reports, Kostovska & Bogatinovski et al., and available at: http://semantichub.ijs.si/MLCdatasets. In addition, we provide an ontology-based system for easy access and querying of performance/benchmark data obtained from a comprehensive MLC benchmark study. The system is available at: http://semantichub.ijs.si/MLCbenchmark.

Sebastian Mežnar, Sašo Džeroski, Ljupčo Todorovski

Quantifying the similarity between mathematical expressions is a fundamental problem in computational mathematics, symbolic reasoning, and scientific discovery. While behavioral notions of similarity have previously been explored in the context of software and program analysis, existing measures for mathematical expressions rely primarily on syntactic form, assessing similarity through symbolic structure rather than actual behavior. Yet syntactically distinct expressions can exhibit nearly identical outputs, while structurally similar ones may behave very differently-especially when the expressions contain free parameters that define families of functions. To address these limitations, we introduce Behavior-aware Expression Dissimilarity (BED), a principled framework for quantifying behavioral distance between mathematical expressions with free parameters. BED represents expressions as joint probability distributions over their input-output pairs and applies the Wasserstein distance to measure behavioral dissimilarity. A computationally efficient stochastic approximation is proposed and shown to be consistent, robust, and capable of inducing a smoother, more meaningful structure over the space of expressions than syntax-based measures. The approach provides a foundation for behavior-based comparison, clustering, and learning of mathematical expressions, with potential direct applications in equation discovery, symbolic regression, and neuro-symbolic modeling.

Yanbo Zhang, Sumeer A. Khan, Adnan Mahmud et al.

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design, data analysis, and workflows, particularly in chemistry and biology. However, challenges such as hallucinations and reliability persist. In this contribution, we review how Large Language Models (LLMs) are redefining the scientific method and explore their potential applications across different stages of the scientific cycle, from hypothesis testing to discovery. We conclude that, for LLMs to serve as relevant and effective creative engines and productivity enhancers, their deep integration into all steps of the scientific process should be pursued in collaboration and alignment with human scientific goals, with clear evaluation metrics. The transition to AI-driven science raises ethical questions about creativity, oversight, and responsibility. With careful guidance, LLMs could evolve into creative engines, driving transformative breakthroughs across scientific disciplines responsibly and effectively. However, the scientific community must also decide how much it leaves to LLMs to drive science, even when associations with 'reasoning', mostly currently undeserved, are made in exchange for the potential to explore hypothesis and solution regions that might otherwise remain unexplored by human exploration alone.

Ana Kostovska, Carola Doerr, Sašo Džeroski et al.

Automated algorithm performance prediction in numerical blackbox optimization often relies on problem characterizations, such as exploratory landscape analysis features. These features are typically used as inputs to machine learning models and are represented in a tabular format. However, such approaches often overlook algorithm configurations, a key factor influencing performance. The relationships between algorithm operators, parameters, problem characteristics, and performance outcomes form a complex structure best represented as a graph. This work explores the use of heterogeneous graph data structures and graph neural networks to predict the performance of optimization algorithms by capturing the complex dependencies between problems, algorithm configurations, and performance outcomes. We focus on two modular frameworks, modCMA-ES and modDE, which decompose two widely used derivative-free optimization algorithms: the covariance matrix adaptation evolution strategy (CMA-ES) and differential evolution (DE). We evaluate 324 modCMA-ES and 576 modDE variants on 24 BBOB problems across six runtime budgets and two problem dimensions. Achieving up to 36.6% improvement in MSE over traditional tabular-based methods, this work highlights the potential of geometric learning in black-box optimization.

Devis Tuia, Konrad Schindler, Begüm Demir et al.

Earth observation (EO) is a prime instrument for monitoring land and ocean processes, studying the dynamics at work, and taking the pulse of our planet. This article gives a bird's eye view of the essential scientific tools and approaches informing and supporting the transition from raw EO data to usable EO-based information. The promises, as well as the current challenges of these developments, are highlighted under dedicated sections. Specifically, we cover the impact of (i) Computer vision; (ii) Machine learning; (iii) Advanced processing and computing; (iv) Knowledge-based AI; (v) Explainable AI and causal inference; (vi) Physics-aware models; (vii) User-centric approaches; and (viii) the much-needed discussion of ethical and societal issues related to the massive use of ML technologies in EO.

Stefan Kramer, Mattia Cerrato, Jannis Brugger et al.

The paper surveys automated scientific discovery, from equation discovery and symbolic regression to autonomous discovery systems and agents. It discusses the individual approaches from a "big picture" perspective and in context, but also discusses open issues and recent topics like the various roles of deep neural networks in this area, aiding in the discovery of human-interpretable knowledge. Further, we will present closed-loop scientific discovery systems, starting with the pioneering work on the Adam system up to current efforts in fields from material science to astronomy. Finally, we will elaborate on autonomy from a machine learning perspective, but also in analogy to the autonomy levels in autonomous driving. The maximal level, level five, is defined to require no human intervention at all in the production of scientific knowledge. Achieving this is one step towards solving the Nobel Turing Grand Challenge to develop AI Scientists: AI systems capable of making Nobel-quality scientific discoveries highly autonomously at a level comparable, and possibly superior, to the best human scientists by 2050.

Urh Primožič, Blaž Škrlj, Sašo Džeroski et al.

The need for learning from unlabeled data is increasing in contemporary machine learning. Methods for unsupervised feature ranking, which identify the most important features in such data are thus gaining attention, and so are their applications in studying high throughput biological experiments or user bases for recommender systems. We propose FRANe (Feature Ranking via Attribute Networks), an unsupervised algorithm capable of finding key features in given unlabeled data set. FRANe is based on ideas from network reconstruction and network analysis. FRANe performs better than state-of-the-art competitors, as we empirically demonstrate on a large collection of benchmarks. Moreover, we provide the time complexity analysis of FRANe further demonstrating its scalability. Finally, FRANe offers as the result the interpretable relational structures used to derive the feature importances.

Ana Kostovska, Matej Petković, Tomaž Stepišnik et al.

We present GalaxAI - a versatile machine learning toolbox for efficient and interpretable end-to-end analysis of spacecraft telemetry data. GalaxAI employs various machine learning algorithms for multivariate time series analyses, classification, regression and structured output prediction, capable of handling high-throughput heterogeneous data. These methods allow for the construction of robust and accurate predictive models, that are in turn applied to different tasks of spacecraft monitoring and operations planning. More importantly, besides the accurate building of models, GalaxAI implements a visualisation layer, providing mission specialists and operators with a full, detailed and interpretable view of the data analysis process. We show the utility and versatility of GalaxAI on two use-cases concerning two different spacecraft: i) analysis and planning of Mars Express thermal power consumption and ii) predicting of INTEGRAL's crossings through Van Allen belts.

Jasmin Bogatinovski, Ljupčo Todorovski, Sašo Džeroski et al.

Meta learning generalizes the empirical experience with different learning tasks and holds promise for providing important empirical insight into the behaviour of machine learning algorithms. In this paper, we present a comprehensive meta-learning study of data sets and methods for multi-label classification (MLC). MLC is a practically relevant machine learning task where each example is labelled with multiple labels simultaneously. Here, we analyze 40 MLC data sets by using 50 meta features describing different properties of the data. The main findings of this study are as follows. First, the most prominent meta features that describe the space of MLC data sets are the ones assessing different aspects of the label space. Second, the meta models show that the most important meta features describe the label space, and, the meta features describing the relationships among the labels tend to occur a bit more often than the meta features describing the distributions between and within the individual labels. Third, the optimization of the hyperparameters can improve the predictive performance, however, quite often the extent of the improvements does not always justify the resource utilization.

Jasmin Bogatinovski, Ljupčo Todorovski, Sašo Džeroski et al.

Multi-label classification (MLC) has recently received increasing interest from the machine learning community. Several studies provide reviews of methods and datasets for MLC and a few provide empirical comparisons of MLC methods. However, they are limited in the number of methods and datasets considered. This work provides a comprehensive empirical study of a wide range of MLC methods on a plethora of datasets from various domains. More specifically, our study evaluates 26 methods on 42 benchmark datasets using 20 evaluation measures. The adopted evaluation methodology adheres to the highest literature standards for designing and executing large scale, time-budgeted experimental studies. First, the methods are selected based on their usage by the community, assuring representation of methods across the MLC taxonomy of methods and different base learners. Second, the datasets cover a wide range of complexity and domains of application. The selected evaluation measures assess the predictive performance and the efficiency of the methods. The results of the analysis identify RFPCT, RFDTBR, ECCJ48, EBRJ48 and AdaBoostMH as best performing methods across the spectrum of performance measures. Whenever a new method is introduced, it should be compared to different subsets of MLC methods, determined on the basis of the different evaluation criteria.

Blaž Škrlj, Sašo Džeroski, Nada Lavrač et al.

Feature ranking has been widely adopted in machine learning applications such as high-throughput biology and social sciences. The approaches of the popular Relief family of algorithms assign importances to features by iteratively accounting for nearest relevant and irrelevant instances. Despite their high utility, these algorithms can be computationally expensive and not-well suited for high-dimensional sparse input spaces. In contrast, recent embedding-based methods learn compact, low-dimensional representations, potentially facilitating down-stream learning capabilities of conventional learners. This paper explores how the Relief branch of algorithms can be adapted to benefit from (Riemannian) manifold-based embeddings of instance and target spaces, where a given embedding's dimensionality is intrinsic to the dimensionality of the considered data set. The developed ReliefE algorithm is faster and can result in better feature rankings, as shown by our evaluation on 20 real-life data sets for multi-class and multi-label classification tasks. The utility of ReliefE for high-dimensional data sets is ensured by its implementation that utilizes sparse matrix algebraic operations. Finally, the relation of ReliefE to other ranking algorithms is studied via the Fuzzy Jaccard Index.

Jure Brence, Ljupčo Todorovski, Sašo Džeroski

Equation discovery, also known as symbolic regression, is a type of automated modeling that discovers scientific laws, expressed in the form of equations, from observed data and expert knowledge. Deterministic grammars, such as context-free grammars, have been used to limit the search spaces in equation discovery by providing hard constraints that specify which equations to consider and which not. In this paper, we propose the use of probabilistic context-free grammars in equation discovery. Such grammars encode soft constraints, specifying a prior probability distribution on the space of possible equations. We show that probabilistic grammars can be used to elegantly and flexibly formulate the parsimony principle, that favors simpler equations, through probabilities attached to the rules in the grammars. We demonstrate that the use of probabilistic, rather than deterministic grammars, in the context of a Monte-Carlo algorithm for grammar-based equation discovery, leads to more efficient equation discovery. Finally, by specifying prior probability distributions over equation spaces, the foundations are laid for Bayesian approaches to equation discovery.

Matej Petković, Dragi Kocev, Blaž Škrlj et al.

In this work, we propose two novel (groups of) methods for unsupervised feature ranking and selection. The first group includes feature ranking scores (Genie3 score, RandomForest score) that are computed from ensembles of predictive clustering trees. The second method is URelief, the unsupervised extension of the Relief family of feature ranking algorithms. Using 26 benchmark data sets and 5 baselines, we show that both the Genie3 score (computed from the ensemble of extra trees) and the URelief method outperform the existing methods and that Genie3 performs best overall, in terms of predictive power of the top-ranked features. Additionally, we analyze the influence of the hyper-parameters of the proposed methods on their performance, and show that for the Genie3 score the highest quality is achieved by the most efficient parameter configuration. Finally, we propose a way of discovering the location of the features in the ranking, which are the most relevant in reality.

Matej Petković, Sašo Džeroski, Dragi Kocev

The data made available for analysis are becoming more and more complex along several directions: high dimensionality, number of examples and the amount of labels per example. This poses a variety of challenges for the existing machine learning methods: coping with dataset with a large number of examples that are described in a high-dimensional space and not all examples have labels provided. For example, when investigating the toxicity of chemical compounds there are a lot of compounds available, that can be described with information rich high-dimensional representations, but not all of the compounds have information on their toxicity. To address these challenges, we propose semi-supervised learning of feature ranking. The feature rankings are learned in the context of classification and regression as well as in the context of structured output prediction (multi-label classification, hierarchical multi-label classification and multi-target regression). To the best of our knowledge, this is the first work that treats the task of feature ranking within the semi-supervised structured output prediction context. More specifically, we propose two approaches that are based on tree ensembles and the Relief family of algorithms. The extensive evaluation across 38 benchmark datasets reveals the following: Random Forests perform the best for the classification-like tasks, while for the regression-like tasks Extra-PCTs perform the best, Random Forests are the most efficient method considering induction times across all tasks, and semi-supervised feature rankings outperform their supervised counterpart across a majority of the datasets from the different tasks.

Blaž Škrlj, Sašo Džeroski, Nada Lavrač et al.

Black-box neural network models are widely used in industry and science, yet are hard to understand and interpret. Recently, the attention mechanism was introduced, offering insights into the inner workings of neural language models. This paper explores the use of attention-based neural networks mechanism for estimating feature importance, as means for explaining the models learned from propositional (tabular) data. Feature importance estimates, assessed by the proposed Self-Attention Network (SAN) architecture, are compared with the established ReliefF, Mutual Information and Random Forest-based estimates, which are widely used in practice for model interpretation. For the first time we conduct scale-free comparisons of feature importance estimates across algorithms on ten real and synthetic data sets to study the similarities and differences of the resulting feature importance estimates, showing that SANs identify similar high-ranked features as the other methods. We demonstrate that SANs identify feature interactions which in some cases yield better predictive performance than the baselines, suggesting that attention extends beyond interactions of just a few key features and detects larger feature subsets relevant for the considered learning task.

Nikola Simidjievski, Ljupčo Todorovski, Juš Kocijan et al.

Equation discovery methods enable modelers to combine domain-specific knowledge and system identification to construct models most suitable for a selected modeling task. The method described and evaluated in this paper can be used as a nonlinear system identification method for gray-box modeling. It consists of two interlaced parts of modeling that are computer-aided. The first performs computer-aided identification of a model structure composed of elements selected from user-specified domain-specific modeling knowledge, while the second part performs parameter estimation. In this paper, recent developments of the equation discovery method called process-based modeling, suited for nonlinear system identification, are elaborated and illustrated on two continuous-time case studies. The first case study illustrates the use of the process-based modeling on synthetic data while the second case-study evaluates on measured data for a standard system-identification benchmark. The experimental results clearly demonstrate the ability of process-based modeling to reconstruct both model structure and parameters from measured data.

Žiga Lukšič, Jovan Tanevski, Sašo Džeroski et al.

The central task in modeling complex dynamical systems is parameter estimation. This task involves numerous evaluations of a computationally expensive objective function. Surrogate-based optimization introduces a computationally efficient predictive model that approximates the value of the objective function. The standard approach involves learning a surrogate from training examples that correspond to past evaluations of the objective function. Current surrogate-based optimization methods use static, predefined substitution strategies that decide when to use the surrogate and when the true objective. We introduce a meta-model framework where the substitution strategy is dynamically adapted to the solution space of the given optimization problem. The meta model encapsulates the objective function, the surrogate model and the model of the substitution strategy, as well as components for learning them. The framework can be seamlessly coupled with an arbitrary optimization algorithm without any modification: it replaces the objective function and autonomously decides how to evaluate a given candidate solution. We test the utility of the framework on three tasks of estimating parameters of real-world models of dynamical systems. The results show that the meta model significantly improves the efficiency of optimization, reducing the total number of evaluations of the objective function up to an average of 77%.

Matej Petković, Redouane Boumghar, Martin Breskvar et al.

The thermal subsystem of the Mars Express (MEX) spacecraft keeps the on-board equipment within its pre-defined operating temperatures range. To plan and optimize the scientific operations of MEX, its operators need to estimate in advance, as accurately as possible, the power consumption of the thermal subsystem. The remaining power can then be allocated for scientific purposes. We present a machine learning pipeline for efficiently constructing accurate predictive models for predicting the power of the thermal subsystem on board MEX. In particular, we employ state-of-the-art feature engineering approaches for transforming raw telemetry data, in turn used for constructing accurate models with different state-of-the-art machine learning methods. We show that the proposed pipeline considerably improve our previous (competition-winning) work in terms of time efficiency and predictive performance. Moreover, while achieving superior predictive performance, the constructed models also provide important insight into the spacecraft's behavior, allowing for further analyses and optimal planning of MEX's operation.

Jihed Khiari, Luis Moreira-Matias, Ammar Shaker et al.

Ensembles are popular methods for solving practical supervised learning problems. They reduce the risk of having underperforming models in production-grade software. Although critical, methods for learning heterogeneous regression ensembles have not been proposed at large scale, whereas in classical ML literature, stacking, cascading and voting are mostly restricted to classification problems. Regression poses distinct learning challenges that may result in poor performance, even when using well established homogeneous ensemble schemas such as bagging or boosting. In this paper, we introduce MetaBags, a novel, practically useful stacking framework for regression. MetaBags is a meta-learning algorithm that learns a set of meta-decision trees designed to select one base model (i.e. expert) for each query, and focuses on inductive bias reduction. A set of meta-decision trees are learned using different types of meta-features, specially created for this purpose - to then be bagged at meta-level. This procedure is designed to learn a model with a fair bias-variance trade-off, and its improvement over base model performance is correlated with the prediction diversity of different experts on specific input space subregions. The proposed method and meta-features are designed in such a way that they enable good predictive performance even in subregions of space which are not adequately represented in the available training data. An exhaustive empirical testing of the method was performed, evaluating both generalization error and scalability of the approach on synthetic, open and real-world application datasets. The obtained results show that our method significantly outperforms existing state-of-the-art approaches.

Matej Mihelčić, Goran Šimić, Mirjana Babić Leko et al.

We used redescription mining to find interpretable rules revealing associations between those determinants that provide insights about the Alzheimer's disease (AD). We extended the CLUS-RM redescription mining algorithm to a constraint-based redescription mining (CBRM) setting, which enables several modes of targeted exploration of specific, user-constrained associations. Redescription mining enabled finding specific constructs of clinical and biological attributes that describe many groups of subjects of different size, homogeneity and levels of cognitive impairment. We confirmed some previously known findings. However, in some instances, as with the attributes: testosterone, the imaging attribute Spatial Pattern of Abnormalities for Recognition of Early AD, as well as the levels of leptin and angiopoietin-2 in plasma, we corroborated previously debatable findings or provided additional information about these variables and their association with AD pathogenesis. Applying redescription mining on ADNI data resulted with the discovery of one largely unknown attribute: the Pregnancy-Associated Protein-A (PAPP-A), which we found highly associated with cognitive impairment in AD. Statistically significant correlations (p <= 0.01) were found between PAPP-A and various different clinical tests. The high importance of this finding lies in the fact that PAPP-A is a metalloproteinase, known to cleave insulin-like growth factor binding proteins. Since it also shares similar substrates with A Disintegrin and the Metalloproteinase family of enzymes that act as α-secretase to physiologically cleave amyloid precursor protein (APP) in the non-amyloidogenic pathway, it could be directly involved in the metabolism of APP very early during the disease course. Therefore, further studies should investigate the role of PAPP-A in the development of AD more thoroughly.

Matej Mihelčić, Sašo Džeroski, Nada Lavrač et al.

Redescription mining is a field of knowledge discovery that aims at finding different descriptions of similar subsets of instances in the data. These descriptions are represented as rules inferred from one or more disjoint sets of attributes, called views. As such, they support knowledge discovery process and help domain experts in formulating new hypotheses or constructing new knowledge bases and decision support systems. In contrast to previous approaches that typically create one smaller set of redescriptions satisfying a pre-defined set of constraints, we introduce a framework that creates large and heterogeneous redescription set from which user/expert can extract compact sets of differing properties, according to its own preferences. Construction of large and heterogeneous redescription set relies on CLUS-RM algorithm and a novel, conjunctive refinement procedure that facilitates generation of larger and more accurate redescription sets. The work also introduces the variability of redescription accuracy when missing values are present in the data, which significantly extends applicability of the method. Crucial part of the framework is the redescription set extraction based on heuristic multi-objective optimization procedure that allows user to define importance levels towards one or more redescription quality criteria. We provide both theoretical and empirical comparison of the novel framework against current state of the art redescription mining algorithms and show that it represents more efficient and versatile approach for mining redescriptions from data.