Bas van Stein

Aske Plaat, Annie Wong, Suzan Verberne et al.

Large language models (LLMs) with billions of parameters exhibit in-context learning abilities, enabling few-shot learning on tasks that the model was not specifically trained for. Traditional models achieve breakthrough performance on language tasks, but do not perform well on basic reasoning benchmarks. However, a new in-context learning approach, Chain-of-thought, has demonstrated strong multi-step reasoning abilities on these benchmarks. The research on LLM reasoning abilities started with the question whether LLMs can solve grade school math word problems, and has expanded to other tasks in the past few years. This article reviews the field of multi-step reasoning with LLMs. We propose a taxonomy that identifies different ways to generate, evaluate, and control multi-step reasoning. We provide an in-depth coverage of core approaches and open problems, and we propose a research agenda for the near future. We find that multi-step reasoning approaches have progressed beyond math word problems, and can now successfully solve challenges in logic, combinatorial games, and robotics, sometimes by first generating code that is then executed by external tools. Many studies in multi-step methods use reinforcement learning for finetuning, external optimization loops, in-context reinforcement learning, and self-reflection.

Christiaan Lamers, Rene Vidal, Nabil Belbachir et al.

We consider the problem of learning multiple tasks in a continual learning setting in which data from different tasks is presented to the learner in a streaming fashion. A key challenge in this setting is the so-called "catastrophic forgetting problem", in which the performance of the learner in an "old task" decreases when subsequently trained on a "new task". Existing continual learning methods, such as Averaged Gradient Episodic Memory (A-GEM) and Orthogonal Gradient Descent (OGD), address catastrophic forgetting by minimizing the loss for the current task without increasing the loss for previous tasks. However, these methods assume the learner knows when the task changes, which is unrealistic in practice. In this paper, we alleviate the need to provide the algorithm with information about task changes by using an online clustering-based approach on a dynamically updated finite pool of samples or gradients. We thereby successfully counteract catastrophic forgetting in one of the hardest settings, namely: domain-incremental learning, a setting for which the problem was previously unsolved. We showcase the benefits of our approach by applying these ideas to projection-based methods, such as A-GEM and OGD, which lead to task-agnostic versions of them. Experiments on real datasets demonstrate the effectiveness of the proposed strategy and its promising performance compared to state-of-the-art methods.

Bas van Stein, Diederick Vermetten, Fabio Caraffini et al.

Evaluating the performance of heuristic optimisation algorithms is essential to determine how well they perform under various conditions. Recently, the BIAS toolbox was introduced as a behaviour benchmark to detect structural bias (SB) in search algorithms. The toolbox can be used to identify biases in existing algorithms, as well as to test for bias in newly developed algorithms. In this article, we introduce a novel and explainable deep-learning expansion of the BIAS toolbox, called Deep-BIAS. Where the original toolbox uses 39 statistical tests and a Random Forest model to predict the existence and type of SB, the Deep-BIAS method uses a trained deep-learning model to immediately detect the strength and type of SB based on the raw performance distributions. Through a series of experiments with a variety of structurally biased scenarios, we demonstrate the effectiveness of Deep-BIAS. We also present the results of using the toolbox on 336 state-of-the-art optimisation algorithms, which showed the presence of various types of structural bias, particularly towards the centre of the objective space or exhibiting discretisation behaviour. The Deep-BIAS method outperforms the BIAS toolbox both in detecting bias and for classifying the type of SB. Furthermore, explanations can be derived using XAI techniques.

Bas van Stein, Fu Xing Long, Moritz Frenzel et al.

We propose DoE2Vec, a variational autoencoder (VAE)-based methodology to learn optimization landscape characteristics for downstream meta-learning tasks, e.g., automated selection of optimization algorithms. Principally, using large training data sets generated with a random function generator, DoE2Vec self-learns an informative latent representation for any design of experiments (DoE). Unlike the classical exploratory landscape analysis (ELA) method, our approach does not require any feature engineering and is easily applicable for high dimensional search spaces. For validation, we inspect the quality of latent reconstructions and analyze the latent representations using different experiments. The latent representations not only show promising potentials in identifying similar (cheap-to-evaluate) surrogate functions, but also can significantly boost performances when being used complementary to the classical ELA features in classification tasks.

Marios Kefalas, Juan de Santiago Rojo, Asteris Apostolidis et al.

Data-driven modeling is an imperative tool in various industrial applications, including many applications in the sectors of aeronautics and commercial aviation. These models are in charge of providing key insights, such as which parameters are important on a specific measured outcome or which parameter values we should expect to observe given a set of input parameters. At the same time, however, these models rely heavily on assumptions (e.g., stationarity) or are "black box" (e.g., deep neural networks), meaning that they lack interpretability of their internal working and can be viewed only in terms of their inputs and outputs. An interpretable alternative to the "black box" models and with considerably less assumptions is symbolic regression (SR). SR searches for the optimal model structure while simultaneously optimizing the model's parameters without relying on an a-priori model structure. In this work, we apply SR on real-life exhaust gas temperature (EGT) data, collected at high frequencies through the entire flight, in order to uncover meaningful algebraic relationships between the EGT and other measurable engine parameters. The experimental results exhibit promising model accuracy, as well as explainability returning an absolute difference of 3°C compared to the ground truth and demonstrating consistency from an engineering perspective.

Qi Huang, Sofoklis Kitharidis, Thomas Bäck et al.

In time-series classification, understanding model decisions is crucial for their application in high-stakes domains such as healthcare and finance. Counterfactual explanations, which provide insights by presenting alternative inputs that change model predictions, offer a promising solution. However, existing methods for generating counterfactual explanations for time-series data often struggle with balancing key objectives like proximity, sparsity, and validity. In this paper, we introduce TX-Gen, a novel algorithm for generating counterfactual explanations based on the Non-dominated Sorting Genetic Algorithm II (NSGA-II). TX-Gen leverages evolutionary multi-objective optimization to find a diverse set of counterfactuals that are both sparse and valid, while maintaining minimal dissimilarity to the original time series. By incorporating a flexible reference-guided mechanism, our method improves the plausibility and interpretability of the counterfactuals without relying on predefined assumptions. Extensive experiments on benchmark datasets demonstrate that TX-Gen outperforms existing methods in generating high-quality counterfactuals, making time-series models more transparent and interpretable.

Alexander Zeiser, Bas van Stein, Thomas Bäck

Anomaly detection describes methods of finding abnormal states, instances or data points that differ from a normal value space. Industrial processes are a domain where predicitve models are needed for finding anomalous data instances for quality enhancement. A main challenge, however, is absence of labels in this environment. This paper contributes to a data-centric way of approaching artificial intelligence in industrial production. With a use case from additive manufacturing for automotive components we present a deep-learning-based image processing pipeline. Additionally, we integrate the concept of domain randomisation and synthetic data in the loop that shows promising results for bridging advances in deep learning and its application to real-world, industrial production processes.

Fu Xing Long, Moritz Frenzel, Peter Krause et al.

In landscape-aware algorithm selection problem, the effectiveness of feature-based predictive models strongly depends on the representativeness of training data for practical applications. In this work, we investigate the potential of randomly generated functions (RGF) for the model training, which cover a much more diverse set of optimization problem classes compared to the widely-used black-box optimization benchmarking (BBOB) suite. Correspondingly, we focus on automated algorithm configuration (AAC), that is, selecting the best suited algorithm and fine-tuning its hyperparameters based on the landscape features of problem instances. Precisely, we analyze the performance of dense neural network (NN) models in handling the multi-output mixed regression and classification tasks using different training data sets, such as RGF and many-affine BBOB (MA-BBOB) functions. Based on our results on the BBOB functions in 5d and 20d, near optimal configurations can be identified using the proposed approach, which can most of the time outperform the off-the-shelf default configuration considered by practitioners with limited knowledge about AAC. Furthermore, the predicted configurations are competitive against the single best solver in many cases. Overall, configurations with better performance can be best identified by using NN models trained on a combination of RGF and MA-BBOB functions.

Qi Huang, Emanuele Mezzi, Osman Mutlu et al.

We introduce a novel metric for measuring semantic continuity in Explainable AI methods and machine learning models. We posit that for models to be truly interpretable and trustworthy, similar inputs should yield similar explanations, reflecting a consistent semantic understanding. By leveraging XAI techniques, we assess semantic continuity in the task of image recognition. We conduct experiments to observe how incremental changes in input affect the explanations provided by different XAI methods. Through this approach, we aim to evaluate the models' capability to generalize and abstract semantic concepts accurately and to evaluate different XAI methods in correctly capturing the model behaviour. This paper contributes to the broader discourse on AI interpretability by proposing a quantitative measure for semantic continuity for XAI methods, offering insights into the models' and explainers' internal reasoning processes, and promoting more reliable and transparent AI systems.

Zhong Li, Qi Huang, Lincen Yang et al.

In recent years, generative models have achieved remarkable performance across diverse applications, including image generation, text synthesis, audio creation, video generation, and data augmentation. Diffusion models have emerged as superior alternatives to Generative Adversarial Networks (GANs) and Variational Autoencoders (VAEs) by addressing their limitations, such as training instability, mode collapse, and poor representation of multimodal distributions. This success has spurred widespread research interest. In the domain of tabular data, diffusion models have begun to showcase similar advantages over GANs and VAEs, achieving significant performance breakthroughs and demonstrating their potential for addressing unique challenges in tabular data modeling. However, while domains like images and time series have numerous surveys summarizing advancements in diffusion models, there remains a notable gap in the literature for tabular data. Despite the increasing interest in diffusion models for tabular data, there has been little effort to systematically review and summarize these developments. This lack of a dedicated survey limits a clear understanding of the challenges, progress, and future directions in this critical area. This survey addresses this gap by providing a comprehensive review of diffusion models for tabular data. Covering works from June 2015, when diffusion models emerged, to December 2024, we analyze nearly all relevant studies, with updates maintained in a \href{https://github.com/Diffusion-Model-Leiden/awesome-diffusion-models-for-tabular-data}{GitHub repository}. Assuming readers possess foundational knowledge of statistics and diffusion models, we employ mathematical formulations to deliver a rigorous and detailed review, aiming to promote developments in this emerging and exciting area.

Matīss Kalnāre, Sofoklis Kitharidis, Thomas Bäck et al.

Transformer-based models have become state-of-the-art tools in various machine learning tasks, including time series classification, yet their complexity makes understanding their internal decision-making challenging. Existing explainability methods often focus on input-output attributions, leaving the internal mechanisms largely opaque. This paper addresses this gap by adapting various Mechanistic Interpretability techniques; activation patching, attention saliency, and sparse autoencoders, from NLP to transformer architectures designed explicitly for time series classification. We systematically probe the internal causal roles of individual attention heads and timesteps, revealing causal structures within these models. Through experimentation on a benchmark time series dataset, we construct causal graphs illustrating how information propagates internally, highlighting key attention heads and temporal positions driving correct classifications. Additionally, we demonstrate the potential of sparse autoencoders for uncovering interpretable latent features. Our findings provide both methodological contributions to transformer interpretability and novel insights into the functional mechanics underlying transformer performance in time series classification tasks.

Annie Wong, Thomas Bäck, Aske Plaat et al.

Large language models excel on static benchmarks, but their ability as self-learning agents in dynamic environments remains unclear. We evaluate three prompting strategies: self-reflection, heuristic mutation, and planning across dynamic tasks with open-source models. We find that larger models generally outperform smaller ones, but that strategic prompting can close this performance gap. Second, an overly long prompt can negatively impact smaller models on basic reactive tasks, while larger models show more robust behaviour. Third, advanced prompting techniques primarily benefit smaller models on complex games, but offer less improvement for already high-performing large language models. Yet, we find that advanced reasoning methods yield highly variable outcomes: while capable of significantly improving performance when reasoning and decision-making align, they also introduce instability and can lead to big performance drops. Compared to human performance, our findings reveal little evidence of true emergent reasoning. Instead, large language model performance exhibits persistent limitations in areas like planning and spatial coordination, suggesting that large language models still suffer fundamental shortcomings that may not be fully overcome through self-reflective prompting alone. Reasoning is a multi-faceted task, and while methods like Chain-of-thought improve multi-step reasoning on math word problems, our findings using dynamic benchmarks highlight important shortcomings in general reasoning capabilities, indicating a need to move beyond static benchmarks to capture the complexity of reasoning.

Koen Ponse, Aske Plaat, Niki van Stein et al.

Accurate economic simulations often require many experimental runs, particularly when combined with reinforcement learning. Unfortunately, training reinforcement learning agents in multi-agent economic environments can be slow. This paper introduces EconoJax, a fast simulated economy, based on the AI economist. EconoJax, and its training pipeline, are completely written in JAX. This allows EconoJax to scale to large population sizes and perform large experiments, while keeping training times within minutes. Through experiments with populations of 100 agents, we show how real-world economic behavior emerges through training within 15 minutes, in contrast to previous work that required several days. We additionally perform experiments in varying sized action spaces to test if some multi-agent methods produce more diverse behavior compared to others. Here, our findings indicate no notable differences in produced behavior with different methods as is sometimes suggested in earlier works. To aid further research, we open-source EconoJax on Github.

Zhong Li, Qi Huang, Yuxuan Zhu et al.

We introduce Time-Conditioned Contraction Matching (TCCM), a novel method for semi-supervised anomaly detection in tabular data. TCCM is inspired by flow matching, a recent generative modeling framework that learns velocity fields between probability distributions and has shown strong performance compared to diffusion models and generative adversarial networks. Instead of directly applying flow matching as originally formulated, TCCM builds on its core idea -- learning velocity fields between distributions -- but simplifies the framework by predicting a time-conditioned contraction vector toward a fixed target (the origin) at each sampled time step. This design offers three key advantages: (1) a lightweight and scalable training objective that removes the need for solving ordinary differential equations during training and inference; (2) an efficient scoring strategy called one time-step deviation, which quantifies deviation from expected contraction behavior in a single forward pass, addressing the inference bottleneck of existing continuous-time models such as DTE (a diffusion-based model with leading anomaly detection accuracy but heavy inference cost); and (3) explainability and provable robustness, as the learned velocity field operates directly in input space, making the anomaly score inherently feature-wise attributable; moreover, the score function is Lipschitz-continuous with respect to the input, providing theoretical guarantees under small perturbations. Extensive experiments on the ADBench benchmark show that TCCM strikes a favorable balance between detection accuracy and inference cost, outperforming state-of-the-art methods -- especially on high-dimensional and large-scale datasets. The source code is available at our GitHub repository.

Aske Plaat, Max van Duijn, Niki van Stein et al.

There is great interest in agentic LLMs, large language models that act as agents. We review the growing body of work in this area and provide a research agenda. Agentic LLMs are LLMs that (1) reason, (2) act, and (3) interact. We organize the literature according to these three categories. The research in the first category focuses on reasoning, reflection, and retrieval, aiming to improve decision making; the second category focuses on action models, robots, and tools, aiming for agents that act as useful assistants; the third category focuses on multi-agent systems, aiming for collaborative task solving and simulating interaction to study emergent social behavior. We find that works mutually benefit from results in other categories: retrieval enables tool use, reflection improves multi-agent collaboration, and reasoning benefits all categories. We discuss applications of agentic LLMs and provide an agenda for further research. Important applications are in medical diagnosis, logistics and financial market analysis. Meanwhile, self-reflective agents playing roles and interacting with one another augment the process of scientific research itself. Further, agentic LLMs may provide a solution for the problem of LLMs running out of training data: inference-time behavior generates new training states, such that LLMs can keep learning without needing ever larger datasets. We note that there is risk associated with LLM assistants taking action in the real world, while agentic LLMs are also likely to benefit society.

Niki van Stein, Anna V. Kononova, Lars Kotthoff et al.

Large Language Models (LLMs) have demonstrated great promise in generating code, especially when used inside an evolutionary computation framework to iteratively optimize the generated algorithms. However, in some cases they fail to generate competitive algorithms or the code optimization stalls, and we are left with no recourse because of a lack of understanding of the generation process and generated codes. We present a novel approach to mitigate this problem by enabling users to analyze the generated codes inside the evolutionary process and how they evolve over repeated prompting of the LLM. We show results for three benchmark problem classes and demonstrate novel insights. In particular, LLMs tend to generate more complex code with repeated prompting, but additional complexity can hurt algorithmic performance in some cases. Different LLMs have different coding ``styles'' and generated code tends to be dissimilar to other LLMs. These two findings suggest that using different LLMs inside the code evolution frameworks might produce higher performing code than using only one LLM.

Niki van Stein, Anna V. Kononova, Haoran Yin et al.

The application of Large Language Models (LLMs) for Automated Algorithm Discovery (AAD), particularly for optimisation heuristics, is an emerging field of research. This emergence necessitates robust, standardised benchmarking practices to rigorously evaluate the capabilities and limitations of LLM-driven AAD methods and the resulting generated algorithms, especially given the opacity of their design process and known issues with existing benchmarks. To address this need, we introduce BLADE (Benchmark suite for LLM-driven Automated Design and Evolution), a modular and extensible framework specifically designed for benchmarking LLM-driven AAD methods in a continuous black-box optimisation context. BLADE integrates collections of benchmark problems (including MA-BBOB and SBOX-COST among others) with instance generators and textual descriptions aimed at capability-focused testing, such as generalisation, specialisation and information exploitation. It offers flexible experimental setup options, standardised logging for reproducibility and fair comparison, incorporates methods for analysing the AAD process (e.g., Code Evolution Graphs and various visualisation approaches) and facilitates comparison against human-designed baselines through integration with established tools like IOHanalyser and IOHexplainer. BLADE provides an `out-of-the-box' solution to systematically evaluate LLM-driven AAD approaches. The framework is demonstrated through two distinct use cases exploring mutation prompt strategies and function specialisation.

Qi Huang, Wei Chen, Thomas Bäck et al.

In this work, we propose a model-agnostic instance-based post-hoc explainability method for time series classification. The proposed algorithm, namely Time-CF, leverages shapelets and TimeGAN to provide counterfactual explanations for arbitrary time series classifiers. We validate the proposed method on several real-world univariate time series classification tasks from the UCR Time Series Archive. The results indicate that the counterfactual instances generated by Time-CF when compared to state-of-the-art methods, demonstrate better performance in terms of four explainability metrics: closeness, sensibility, plausibility, and sparsity.

Dikshit Chauhan, Bapi Dutta, Indu Bala et al.

Integrating Large Language Models (LLMs) and Evolutionary Computation (EC) represents a promising avenue for advancing artificial intelligence by combining powerful natural language understanding with optimization and search capabilities. This manuscript explores the synergistic potential of LLMs and EC, reviewing their intersections, complementary strengths, and emerging applications. We identify key opportunities where EC can enhance LLM training, fine-tuning, prompt engineering, and architecture search, while LLMs can, in turn, aid in automating the design, analysis, and interpretation of ECs. The manuscript explores the synergistic integration of EC and LLMs, highlighting their bidirectional contributions to advancing artificial intelligence. It first examines how EC techniques enhance LLMs by optimizing key components such as prompt engineering, hyperparameter tuning, and architecture search, demonstrating how evolutionary methods automate and refine these processes. Secondly, the survey investigates how LLMs improve EC by automating metaheuristic design, tuning evolutionary algorithms, and generating adaptive heuristics, thereby increasing efficiency and scalability. Emerging co-evolutionary frameworks are discussed, showcasing applications across diverse fields while acknowledging challenges like computational costs, interpretability, and algorithmic convergence. The survey concludes by identifying open research questions and advocating for hybrid approaches that combine the strengths of EC and LLMs.

Xi Chen, Aske Plaat, Niki van Stein

Chain-of-thought (CoT) prompting boosts Large Language Models accuracy on multi-step tasks, yet whether the generated "thoughts" reflect the true internal reasoning process is unresolved. We present the first feature-level causal study of CoT faithfulness. Combining sparse autoencoders with activation patching, we extract monosemantic features from Pythia-70M and Pythia-2.8B while they tackle GSM8K math problems under CoT and plain (noCoT) prompting. Swapping a small set of CoT-reasoning features into a noCoT run raises answer log-probabilities significantly in the 2.8B model, but has no reliable effect in 70M, revealing a clear scale threshold. CoT also leads to significantly higher activation sparsity and feature interpretability scores in the larger model, signalling more modular internal computation. For example, the model's confidence in generating correct answers improves from 1.2 to 4.3. We introduce patch-curves and random-feature patching baselines, showing that useful CoT information is not only present in the top-K patches but widely distributed. Overall, our results indicate that CoT can induce more interpretable internal structures in high-capacity LLMs, validating its role as a structured prompting method.

Christian Internò, Elena Raponi, Niki van Stein et al.

As the era of connectivity and unprecedented data generation expands, collaborative intelligence emerges as a key driver for machine learning, encouraging global-scale model development. Federated learning (FL) stands at the heart of this transformation, enabling distributed systems to work collectively on complex tasks while respecting strict constraints on privacy and security. Despite its vast potential, specially in the age of complex models, FL encounters challenges such as elevated communication costs, computational constraints, and the heterogeneous data distributions. In this context, we present AutoFLIP, a novel framework that optimizes FL through an adaptive hybrid pruning approach, grounded in a federated loss exploration phase. By jointly analyzing diverse non-IID client loss landscapes, AutoFLIP efficiently identifies model substructures for pruning both at structured and unstructured levels. This targeted optimization fosters a symbiotic intelligence loop, reducing computational burdens and boosting model performance on resource-limited devices for a more inclusive and democratized model usage. Our extensive experiments across multiple datasets and FL tasks show that AutoFLIP delivers quantifiable benefits: a 48.8% reduction in computational overhead, a 35.5% decrease in communication costs, and a notable improvement in global accuracy. By significantly reducing these overheads, AutoFLIP offer the way for efficient FL deployment in real-world applications for a scalable and broad applicability.

Kirill Antonov, Roman Kalkreuth, Kaifeng Yang et al.

Symbolic regression (SR) poses a significant challenge for randomized search heuristics due to its reliance on the synthesis of expressions for input-output mappings. Although traditional genetic programming (GP) algorithms have achieved success in various domains, they exhibit limited performance when tree-based representations are used for SR. To address these limitations, we introduce a novel SR approach called Fourier Tree Growing (FTG) that draws insights from functional analysis. This new perspective enables us to perform optimization directly in a different space, thus avoiding intricate symbolic expressions. Our proposed algorithm exhibits significant performance improvements over traditional GP methods on a range of classical one-dimensional benchmarking problems. To identify and explain limiting factors of GP and FTG, we perform experiments on a large-scale polynomials benchmark with high-order polynomials up to degree 100. To the best of the authors' knowledge, this work represents the pioneering application of functional analysis in addressing SR problems. The superior performance of the proposed algorithm and insights into the limitations of GP open the way for further advancing GP for SR and related areas of explainable machine learning.

Niki van Stein, Anna V. Kononova, Thomas Bäck

Automated algorithm design is entering a new phase: Large Language Models can now generate full optimisation (meta)heuristics, explore vast design spaces and adapt through iterative feedback. Yet this rapid progress is largely performance-driven and opaque. Current LLM-based approaches rarely reveal why a generated algorithm works, which components matter or how design choices relate to underlying problem structures. This paper argues that the next breakthrough will come not from more automation, but from coupling automation with understanding from systematic benchmarking. We outline a vision for explainable automated algorithm design, built on three pillars: (i) LLM-driven discovery of algorithmic variants, (ii) explainable benchmarking that attributes performance to components and hyperparameters and (iii) problem-class descriptors that connect algorithm behaviour to landscape structure. Together, these elements form a closed knowledge loop in which discovery, explanation and generalisation reinforce each other. We argue that this integration will shift the field from blind search to interpretable, class-specific algorithm design, accelerating progress while producing reusable scientific insight into when and why optimisation strategies succeed.

Peiwen Xing, Aske Plaat, Niki van Stein

Existing AI Music composition tools are limited in generation duration, musical quality, and controllability. We introduce CoComposer, a multi-agent system that consists of five collaborating agents, each with a task based on the traditional music composition workflow. Using the AudioBox-Aesthetics system, we experimentally evaluate CoComposer on four compositional criteria. We test with three LLMs (GPT-4o, DeepSeek-V3-0324, Gemini-2.5-Flash), and find (1) that CoComposer outperforms existing multi-agent LLM-based systems in music quality, and (2) compared to a single-agent system, in production complexity. Compared to non- LLM MusicLM, CoComposer has better interpretability and editability, although MusicLM still produces better music.

Christiaan Lamers, Ahmed Nabil Belbachir, Thomas Bäck et al.

Catastrophic forgetting can be trivially alleviated by keeping all data from previous tasks in memory. Therefore, minimizing the memory footprint while maximizing the amount of relevant information is crucial to the challenge of continual learning. This paper aims to decrease required memory for memory-based continuous learning algorithms. We explore the options of extracting a minimal amount of information, while maximally alleviating forgetting. We propose the usage of lightweight generators based on Singular Value Decomposition to enhance existing continual learning methods, such as A-GEM and Experience Replay. These generators need a minimal amount of memory while being maximally effective. They require no training time, just a single linear-time fitting step, and can capture a distribution effectively from a small number of data samples. Depending on the dataset and network architecture, our results show a significant increase in average accuracy compared to the original methods. Our method shows great potential in minimizing the memory footprint of memory-based continual learning algorithms.

Tobias Preintner, Weixuan Yuan, Qi Huang et al.

Combining natural language and geometric shapes is an emerging research area with multiple applications in robotics and language-assisted design. A crucial task in this domain is object referent identification, which involves selecting a 3D object given a textual description of the target. Variability in language descriptions and spatial relationships of 3D objects makes this a complex task, increasing the need to better understand the behavior of neural network models in this domain. However, limited research has been conducted in this area. Specifically, when a model makes an incorrect prediction despite being provided with a seemingly correct object description, practitioners are left wondering: "Why is the model wrong?". In this work, we present a method answering this question by generating counterfactual examples. Our method takes a misclassified sample, which includes two objects and a text description, and generates an alternative yet similar formulation that would have resulted in a correct prediction by the model. We have evaluated our approach with data from the ShapeTalk dataset along with three distinct models. Our counterfactual examples maintain the structure of the original description, are semantically similar and meaningful. They reveal weaknesses in the description, model bias and enhance the understanding of the models behavior. Theses insights help practitioners to better interact with systems as well as engineers to improve models.

Ryan Zhou, Jaume Bacardit, Alexander Brownlee et al.

Artificial intelligence methods are being increasingly applied across various domains, but their often opaque nature has raised concerns about accountability and trust. In response, the field of explainable AI (XAI) has emerged to address the need for human-understandable AI systems. Evolutionary computation (EC), a family of powerful optimization and learning algorithms, offers significant potential to contribute to XAI, and vice versa. This paper provides an introduction to XAI and reviews current techniques for explaining machine learning models. We then explore how EC can be leveraged in XAI and examine existing XAI approaches that incorporate EC techniques. Furthermore, we discuss the application of XAI principles within EC itself, investigating how these principles can illuminate the behavior and outcomes of EC algorithms, their (automatic) configuration, and the underlying problem landscapes they optimize. Finally, we discuss open challenges in XAI and highlight opportunities for future research at the intersection of XAI and EC. Our goal is to demonstrate EC's suitability for addressing current explainability challenges and to encourage further exploration of these methods, ultimately contributing to the development of more understandable and trustworthy ML models and EC algorithms.

Gjorgjina Cenikj, Ana Nikolikj, Gašper Petelin et al.

The selection of the most appropriate algorithm to solve a given problem instance, known as algorithm selection, is driven by the potential to capitalize on the complementary performance of different algorithms across sets of problem instances. However, determining the optimal algorithm for an unseen problem instance has been shown to be a challenging task, which has garnered significant attention from researchers in recent years. In this survey, we conduct an overview of the key contributions to algorithm selection in the field of single-objective continuous black-box optimization. We present ongoing work in representation learning of meta-features for optimization problem instances, algorithm instances, and their interactions. We also study machine learning models for automated algorithm selection, configuration, and performance prediction. Through this analysis, we identify gaps in the state of the art, based on which we present ideas for further development of meta-feature representations.

Niki van Stein, Sarah L. Thomson, Anna V. Kononova

To guide the design of better iterative optimisation heuristics, it is imperative to understand how inherent structural biases within algorithm components affect the performance on a wide variety of search landscapes. This study explores the impact of structural bias in the modular Covariance Matrix Adaptation Evolution Strategy (modCMA), focusing on the roles of various modulars within the algorithm. Through an extensive investigation involving 435,456 configurations of modCMA, we identified key modules that significantly influence structural bias of various classes. Our analysis utilized the Deep-BIAS toolbox for structural bias detection and classification, complemented by SHAP analysis for quantifying module contributions. The performance of these configurations was tested on a sequence of affine-recombined functions, maintaining fixed optimum locations while gradually varying the landscape features. Our results demonstrate an interplay between module-induced structural bias and algorithm performance across different landscape characteristics.

Koen Ponse, Anna V. Kononova, Maria Loleyt et al.

Automated symmetry detection is still a difficult task in 2021. However, it has applications in computer vision, and it also plays an important part in understanding art. This paper focuses on aiding the latter by comparing different state-of-the-art automated symmetry detection algorithms. For one of such algorithms aimed at reflectional symmetries, we propose post-processing improvements to find localised symmetries in images, improve the selection of detected symmetries and identify another symmetry type (rotational). In order to detect rotational symmetries, we contribute a machine learning model which detects rotational symmetries based on provided reflection symmetry axis pairs. We demonstrate and analyze the performance of the extended algorithm to detect localised symmetries and the machine learning model to classify rotational symmetries.

Bas van Stein, Hao Wang, Thomas Bäck

Neural Architecture Search (NAS) aims to optimize deep neural networks' architecture for better accuracy or smaller computational cost and has recently gained more research interests. Despite various successful approaches proposed to solve the NAS task, the landscape of it, along with its properties, are rarely investigated. In this paper, we argue for the necessity of studying the landscape property thereof and propose to use the so-called Exploratory Landscape Analysis (ELA) techniques for this goal. Taking a broad set of designs of the deep convolutional network, we conduct extensive experimentation to obtain their performance. Based on our analysis of the experimental results, we observed high similarities between well-performing architecture designs, which is then used to significantly narrow the search space to improve the efficiency of any NAS algorithm. Moreover, we extract the ELA features over the NAS landscapes on three common image classification data sets, MNIST, Fashion, and CIFAR-10, which shows that the NAS landscape can be distinguished for those three data sets. Also, when comparing to the ELA features of the well-known Black-Box Optimization Benchmarking (BBOB) problem set, we found out that the NAS landscapes surprisingly form a new problem class on its own, which can be separated from all $24$ BBOB problems. Given this interesting observation, we, therefore, state the importance of further investigation on selecting an efficient optimizer for the NAS landscape as well as the necessity of augmenting the current benchmark problem set.

Yali Wang, Bas van Stein, Michael T. M. Emmerich et al.

A customized multi-objective evolutionary algorithm (MOEA) is proposed for the multi-objective flexible job shop scheduling problem (FJSP). It uses smart initialization approaches to enrich the first generated population, and proposes various crossover operators to create a better diversity of offspring. Especially, the MIP-EGO configurator, which can tune algorithm parameters, is adopted to automatically tune operator probabilities. Furthermore, different local search strategies are employed to explore the neighborhood for better solutions. In general, the algorithm enhancement strategy can be integrated with any standard EMO algorithm. In this paper, it has been combined with NSGA-III to solve benchmark multi-objective FJSPs, whereas an off-the-shelf implementation of NSGA-III is not capable of solving the FJSP. The experimental results show excellent performance with less computing budget.

Bas van Stein, Hao Wang, Thomas Bäck

Designing the architecture for an artificial neural network is a cumbersome task because of the numerous parameters to configure, including activation functions, layer types, and hyper-parameters. With the large number of parameters for most networks nowadays, it is intractable to find a good configuration for a given task by hand. In this paper an Efficient Global Optimization (EGO) algorithm is adapted to automatically optimize and configure convolutional neural network architectures. A configurable neural network architecture based solely on convolutional layers is proposed for the optimization. Without using any knowledge on the target problem and not using any data augmentation techniques, it is shown that on several image classification tasks this approach is able to find competitive network architectures in terms of prediction accuracy, compared to the best hand-crafted ones in literature. In addition, a very small training budget (200 evaluations and 10 epochs in training) is spent on each optimized architectures in contrast to the usual long training time of hand-crafted networks. Moreover, instead of the standard sequential evaluation in EGO, several candidate architectures are proposed and evaluated in parallel, which saves the execution overheads significantly and leads to an efficient automation for deep neural network design.

Bas van Stein, Hao Wang, Wojtek Kowalczyk et al.

Kriging or Gaussian Process Regression is applied in many fields as a non-linear regression model as well as a surrogate model in the field of evolutionary computation. However, the computational and space complexity of Kriging, that is cubic and quadratic in the number of data points respectively, becomes a major bottleneck with more and more data available nowadays. In this paper, we propose a general methodology for the complexity reduction, called cluster Kriging, where the whole data set is partitioned into smaller clusters and multiple Kriging models are built on top of them. In addition, four Kriging approximation algorithms are proposed as candidate algorithms within the new framework. Each of these algorithms can be applied to much larger data sets while maintaining the advantages and power of Kriging. The proposed algorithms are explained in detail and compared empirically against a broad set of existing state-of-the-art Kriging approximation methods on a well-defined testing framework. According to the empirical study, the proposed algorithms consistently outperform the existing algorithms. Moreover, some practical suggestions are provided for using the proposed algorithms.