arXiv subjects

Sašo Džeroski

Publications and source records attributed to Sašo Džeroski.

At least 19 recordsLinked to original sources

arXiv2026

Design Choices That Matter: A Functional ANOVA Analysis for Remote Sensing Multi-Label Classification

Benchmarking deep learning (DL) models for multi-label classification (MLC) of remote sensing images (RSI) typically yields rankings that do not generalize beyond the evaluated datasets. In this work, we move beyond rankings by employing functional analysis of variance (fANOVA) to systematically quantify the contributions of individual design choices and their interactions to performance variability. We conduct two empirical analyses covering 48 and 20 DL models, respectively, spanning design choices such as network architecture, fine-tuning strategy, learning strategy, and initialization. By applying fANOVA across seven MLC RSI datasets, we construct dataset meta-representations that capture design-choice sensitivity profiles. Hierarchical clustering of these meta-representations reveals that datasets naturally group according to how they respond to design decisions, with patterns strongly linked to intrinsic dataset properties such as scale, spatial resolution, and label space complexity. Our findings show that for large-scale datasets, fine-tuning strategy and architecture are dominant factors, while in data-limited regimes, initialization becomes decisive. For intermediate regimes, the interaction between architecture and learning strategy governs performance.

cs.LG↗

arXiv2026

Graph Instance Landscapes: When Structural Similarity Does (Not) Reflect Shortest-Path Performance

Benchmarking shortest-path algorithms is commonly based on aggregate performance over heterogeneous graph sets, which limits insight into how different search paradigms react to instance structure. We adopt an instance-landscape view of graph benchmarking by embedding graphs into a low-cost structural feature space and clustering them into regions of similar structure. Three benchmark suites are studied: weighted Erdős--Rényi graphs, random geometric (wireless) graphs, and real-world road networks. We evaluate four representative shortest-path solvers spanning uninformed exact search (Dijkstra), bidirectional exact search (bidirectional Dijkstra), heuristic-guided exact search (A$^{*}$), and deque-based strategies (DEQ). Clustering robustness is analyzed under multiple feature-selection schemes, and runtime distributions are compared across landscape regions using non-parametric tests. While generator parameters induce stable structural regions, we find that feature-space similarity does not necessarily imply performance similarity: significant runtime shifts are frequently observed even within the same landscape region. A merged-suite analysis further shows that different benchmark families occupy largely disjoint regions. These results highlight both the potential and the limits of structural landscapes for the structure-aware benchmarking of shortest-path algorithms.

cs.SI↗

arXiv2026

On Solving the Multiple Variable Gapped Longest Common Subsequence Problem

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.

cs.AI↗

arXiv2026

MAPLE: Multi-Path Adaptive Propagation with Level-Aware Embeddings for Hierarchical Multi-Label Image Classification

Hierarchical multi-label classification (HMLC) is essential for modeling structured label dependencies in remote sensing. Yet existing approaches struggle in multi-path settings, where images may activate multiple taxonomic branches, leading to underuse of hierarchical information. We propose MAPLE (Multi-Path Adaptive Propagation with Level-Aware Embeddings), a framework that integrates (i) hierarchical semantic initialization from graph-aware textual descriptions, (ii) graph-based structure encoding via graph convolutional networks (GCNs), and (iii) adaptive multi-modal fusion that dynamically balances semantic priors and visual evidence. An adaptive level-aware objective automatically selects appropriate losses per hierarchy level. Evaluations on CORINE-aligned remote sensing datasets (AID, DFC-15, and MLRSNet) show consistent improvements of up to +42% in few-shot regimes while adding only 2.6% parameter overhead, demonstrating that MAPLE effectively and efficiently models hierarchical semantics for Earth observation (EO).

cs.CV↗

arXiv2026

Benchmarking Machine Learning Approaches for Polarization Mapping in Ferroelectrics Using 4D-STEM

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.

cond-mat.mtrl-sci↗

arXiv2026

HELM: Hierarchical and Explicit Label Modeling with Graph Learning for Multi-Label Image Classification

Hierarchical multi-label classification (HMLC) is essential for modeling complex label dependencies in remote sensing. Existing methods, however, struggle with multi-path hierarchies where instances belong to multiple branches, and they rarely exploit unlabeled data. We introduce HELM (\textit{Hierarchical and Explicit Label Modeling}), a novel framework that overcomes these limitations. HELM: (i) uses hierarchy-specific class tokens within a Vision Transformer to capture nuanced label interactions; (ii) employs graph convolutional networks to explicitly encode the hierarchical structure and generate hierarchy-aware embeddings; and (iii) integrates a self-supervised branch to effectively leverage unlabeled imagery. We perform a comprehensive evaluation on four remote sensing image (RSI) datasets (UCM, AID, DFC-15, MLRSNet). HELM achieves state-of-the-art performance, consistently outperforming strong baselines in both supervised and semi-supervised settings, demonstrating particular strength in low-label scenarios.

cs.CV↗

arXiv2026

Uncertainty-Aware Extrapolation in Bayesian Oblique Trees

Decision trees are widely used due to their interpretability and efficiency, but they struggle in regression tasks that require reliable extrapolation and well-calibrated uncertainty. Piecewise-constant leaf predictions are bounded by the training targets and often become overconfident under distribution shift. We propose a single-tree Bayesian model that extends VSPYCT by equipping each leaf with a GP predictor. Bayesian oblique splits provide uncertainty-aware partitioning of the input space, while GP leaves model local functional behaviour and enable principled extrapolation beyond the observed target range. We present an efficient inference and prediction scheme that combines posterior sampling of split parameters with \gls{gp} posterior predictions, and a gating mechanism that activates GP-based extrapolation when inputs fall outside the training support of a leaf. Experiments on benchmark regression tasks show improvements in the predictive performance compared to standard variational oblique trees, and substantial performance gains in extrapolation scenarios.

cs.LG↗

arXiv2026

Quantifying the Impact of Modules and Their Interactions in the PSO-X Framework

The PSO-X framework incorporates dozens of modules that have been proposed for solving single-objective continuous optimization problems using particle swarm optimization. While modular frameworks enable users to automatically generate and configure algorithms tailored to specific optimization problems, the complexity of this process increases with the number of modules in the framework and the degrees of freedom defined for their interaction. Understanding how modules affect the performance of algorithms for different problems is critical to making the process of finding effective implementations more efficient and identifying promising areas for further investigation. Despite their practical applications and scientific relevance, there is a lack of empirical studies investigating which modules matter most in modular optimization frameworks and how they interact. In this paper, we analyze the performance of 1424 particle swarm optimization algorithms instantiated from the PSO-X framework on the 25 functions in the CEC'05 benchmark suite with 10 and 30 dimensions. We use functional ANOVA to quantify the impact of modules and their combinations on performance in different problem classes. In practice, this allows us to identify which modules have greater influence on PSO-X performance depending on problem features such as multimodality, mathematical transformations and varying dimensionality. We then perform a cluster analysis to identify groups of problem classes that share similar module effect patterns. Our results show low variability in the importance of modules in all problem classes, suggesting that particle swarm optimization performance is driven by a few influential modules.

cs.NE↗

arXiv2025

Quantifying Behavioral Dissimilarity Between Mathematical Expressions

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.

cs.AI↗

arXiv2025

FoodSEM: Large Language Model Specialized in Food Named-Entity Linking

This paper introduces FoodSEM, a state-of-the-art fine-tuned open-source large language model (LLM) for named-entity linking (NEL) to food-related ontologies. To the best of our knowledge, food NEL is a task that cannot be accurately solved by state-of-the-art general-purpose (large) language models or custom domain-specific models/systems. Through an instruction-response (IR) scenario, FoodSEM links food-related entities mentioned in a text to several ontologies, including FoodOn, SNOMED-CT, and the Hansard taxonomy. The FoodSEM model achieves state-of-the-art performance compared to related models/systems, with F1 scores even reaching 98% on some ontologies and datasets. The presented comparative analyses against zero-shot, one-shot, and few-shot LLM prompting baselines further highlight FoodSEM's superior performance over its non-fine-tuned version. By making FoodSEM and its related resources publicly available, the main contributions of this article include (1) publishing a food-annotated corpora into an IR format suitable for LLM fine-tuning/evaluation, (2) publishing a robust model to advance the semantic understanding of text in the food domain, and (3) providing a strong baseline on food NEL for future benchmarking.

cs.CL↗

arXiv2025

Geometric Learning in Black-Box Optimization: A GNN Framework for Algorithm Performance Prediction

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.

cs.AI↗

arXiv2025

Automated Scientific Discovery: From Equation Discovery to Autonomous Discovery Systems

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.

cs.AI↗

arXiv2024

Artificial intelligence to advance Earth observation: : A review of models, recent trends, and pathways forward

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.

cs.CV↗

arXiv2024

Semi-supervised Predictive Clustering Trees for (Hierarchical) Multi-label Classification

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.

cs.LG↗

arXiv2023

Efficient Generator of Mathematical Expressions for Symbolic Regression

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

cs.LG↗

arXiv2023

Comparing Algorithm Selection Approaches on Black-Box Optimization Problems

Performance complementarity of solvers available to tackle black-box optimization problems gives rise to the important task of algorithm selection (AS). Automated AS approaches can help replace tedious and labor-intensive manual selection, and have already shown promising performance in various optimization domains. Automated AS relies on machine learning (ML) techniques to recommend the best algorithm given the information about the problem instance. Unfortunately, there are no clear guidelines for choosing the most appropriate one from a variety of ML techniques. Tree-based models such as Random Forest or XGBoost have consistently demonstrated outstanding performance for automated AS. Transformers and other tabular deep learning models have also been increasingly applied in this context. We investigate in this work the impact of the choice of the ML technique on AS performance. We compare four ML models on the task of predicting the best solver for the BBOB problems for 7 different runtime budgets in 2 dimensions. While our results confirm that a per-instance AS has indeed impressive potential, we also show that the particular choice of the ML technique is of much minor importance.

cs.NE↗

arXiv2023

Algorithm Instance Footprint: Separating Easily Solvable and Challenging Problem Instances

In black-box optimization, it is essential to understand why an algorithm instance works on a set of problem instances while failing on others and provide explanations of its behavior. We propose a methodology for formulating an algorithm instance footprint that consists of a set of problem instances that are easy to be solved and a set of problem instances that are difficult to be solved, for an algorithm instance. This behavior of the algorithm instance is further linked to the landscape properties of the problem instances to provide explanations of which properties make some problem instances easy or challenging. The proposed methodology uses meta-representations that embed the landscape properties of the problem instances and the performance of the algorithm into the same vector space. These meta-representations are obtained by training a supervised machine learning regression model for algorithm performance prediction and applying model explainability techniques to assess the importance of the landscape features to the performance predictions. Next, deterministic clustering of the meta-representations demonstrates that using them captures algorithm performance across the space and detects regions of poor and good algorithm performance, together with an explanation of which landscape properties are leading to it.

cs.NE↗

arXiv2023

Using Knowledge Graphs for Performance Prediction of Modular Optimization Algorithms

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.

cs.NE↗