arXiv subjects

Thomas Bäck

Publications and source records attributed to Thomas Bäck.

At least 91 records · Page 5Linked to original sources

arXiv2024

Avoiding Redundant Restarts in Multimodal Global Optimization

Naïve restarts of global optimization solvers when operating on multimodal search landscapes may resemble the Coupon's Collector Problem, with a potential to waste significant function evaluations budget on revisiting the same basins of attractions. In this paper, we assess the degree to which such ``duplicate restarts'' occur on standard multimodal benchmark functions, which defines the \textit{redundancy potential} of each particular landscape. We then propose a repelling mechanism to avoid such wasted restarts with the CMA-ES and investigate its efficacy on test cases with high redundancy potential compared to the standard restart mechanism.

cs.NE↗

arXiv2024

Empirical Analysis of the Dynamic Binary Value Problem with IOHprofiler

Optimization problems in dynamic environments have recently been the source of several theoretical studies. One of these problems is the monotonic Dynamic Binary Value problem, which theoretically has high discriminatory power between different Genetic Algorithms. Given this theoretical foundation, we integrate several versions of this problem into the IOHprofiler benchmarking framework. Using this integration, we perform several large-scale benchmarking experiments to both recreate theoretical results on moderate dimensional problems and investigate aspects of GA's performance which have not yet been studied theoretically. Our results highlight some of the many synergies between theory and benchmarking and offer a platform through which further research into dynamic optimization problems can be performed.

cs.NE↗

arXiv2024

Explainable Benchmarking for Iterative Optimization Heuristics

Benchmarking heuristic algorithms is vital to understand under which conditions and on what kind of problems certain algorithms perform well. In most current research into heuristic optimization algorithms, only a very limited number of scenarios, algorithm configurations and hyper-parameter settings are explored, leading to incomplete and often biased insights and results. This paper presents a novel approach we call explainable benchmarking. Introducing the IOH-Xplainer software framework, for analyzing and understanding the performance of various optimization algorithms and the impact of their different components and hyper-parameters. We showcase the framework in the context of two modular optimization frameworks. Through this framework, we examine the impact of different algorithmic components and configurations, offering insights into their performance across diverse scenarios. We provide a systematic method for evaluating and interpreting the behaviour and efficiency of iterative optimization heuristics in a more transparent and comprehensible manner, allowing for better benchmarking and algorithm design.

cs.NE↗

arXiv2024

Large-scale Benchmarking of Metaphor-based Optimization Heuristics

The number of proposed iterative optimization heuristics is growing steadily, and with this growth, there have been many points of discussion within the wider community. One particular criticism that is raised towards many new algorithms is their focus on metaphors used to present the method, rather than emphasizing their potential algorithmic contributions. Several studies into popular metaphor-based algorithms have highlighted these problems, even showcasing algorithms that are functionally equivalent to older existing methods. Unfortunately, this detailed approach is not scalable to the whole set of metaphor-based algorithms. Because of this, we investigate ways in which benchmarking can shed light on these algorithms. To this end, we run a set of 294 algorithm implementations on the BBOB function suite. We investigate how the choice of the budget, the performance measure, or other aspects of experimental design impact the comparison of these algorithms. Our results emphasize why benchmarking is a key step in expanding our understanding of the algorithm space, and what challenges still need to be overcome to fully gauge the potential improvements to the state-of-the-art hiding behind the metaphors.

cs.NE↗

arXiv2024

A Functional Analysis Approach to Symbolic Regression

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.

cs.NE↗

arXiv2024

Reinforcement Learning Assisted Recursive QAOA

Variational quantum algorithms such as the Quantum Approximation Optimization Algorithm (QAOA) in recent years have gained popularity as they provide the hope of using NISQ devices to tackle hard combinatorial optimization problems. It is, however, known that at low depth, certain locality constraints of QAOA limit its performance. To go beyond these limitations, a non-local variant of QAOA, namely recursive QAOA (RQAOA), was proposed to improve the quality of approximate solutions. The RQAOA has been studied comparatively less than QAOA, and it is less understood, for instance, for what family of instances it may fail to provide high quality solutions. However, as we are tackling $\mathsf{NP}$-hard problems (specifically, the Ising spin model), it is expected that RQAOA does fail, raising the question of designing even better quantum algorithms for combinatorial optimization. In this spirit, we identify and analyze cases where RQAOA fails and, based on this, propose a reinforcement learning enhanced RQAOA variant (RL-RQAOA) that improves upon RQAOA. We show that the performance of RL-RQAOA improves over RQAOA: RL-RQAOA is strictly better on these identified instances where RQAOA underperforms, and is similarly performing on instances where RQAOA is near-optimal. Our work exemplifies the potentially beneficial synergy between reinforcement learning and quantum (inspired) optimization in the design of new, even better heuristics for hard problems.

quant-ph↗

arXiv2024

Shapelet-based Model-agnostic Counterfactual Local Explanations for Time Series Classification

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.

cs.LG↗

arXiv2023

MA-BBOB: A Problem Generator for Black-Box Optimization Using Affine Combinations and Shifts

Choosing a set of benchmark problems is often a key component of any empirical evaluation of iterative optimization heuristics. In continuous, single-objective optimization, several sets of problems have become widespread, including the well-established BBOB suite. While this suite is designed to enable rigorous benchmarking, it is also commonly used for testing methods such as algorithm selection, which the suite was never designed around. We present the MA-BBOB function generator, which uses the BBOB suite as component functions in an affine combination. In this work, we describe the full procedure to create these affine combinations and highlight the trade-offs of several design decisions, specifically the choice to place the optimum uniformly at random in the domain. We then illustrate how this generator can be used to gain more low-level insight into the function landscapes through the use of exploratory landscape analysis. Finally, we show a potential use-case of MA-BBOB in generating a wide set of training and testing data for algorithm selectors. Using this setup, we show that the basic scheme of using a set of landscape features to predict the best algorithm does not lead to optimal results, and that an algorithm selector trained purely on the BBOB functions generalizes poorly to the affine combinations.

cs.NE↗

arXiv2023

On the Noise Scheduling for Generating Plausible Designs with Diffusion Models

Deep Generative Models (DGMs) are widely used to create innovative designs across multiple industries, ranging from fashion to the automotive sector. In addition to generating images of high visual quality, the task of structural design generation imposes more stringent constrains on the semantic expression, e.g., no floating material or missing part, which we refer to as plausibility in this work. We delve into the impact of noise schedules of diffusion models on the plausibility of the outcome: there exists a range of noise levels at which the model's performance decides the result plausibility. Also, we propose two techniques to determine such a range for a given image set and devise a novel parametric noise schedule for better plausibility. We apply this noise schedule to the training and sampling of the well-known diffusion model EDM and compare it to its default noise schedule. Compared to EDM, our schedule significantly improves the rate of plausible designs from 83.4% to 93.5% and Fréchet Inception Distance (FID) from 7.84 to 4.87. Further applications of advanced image editing tools demonstrate the model's solid understanding of structure.

cs.CV↗

arXiv2023

MA-BBOB: Many-Affine Combinations of BBOB Functions for Evaluating AutoML Approaches in Noiseless Numerical Black-Box Optimization Contexts

Extending a recent suggestion to generate new instances for numerical black-box optimization benchmarking by interpolating pairs of the well-established BBOB functions from the COmparing COntinuous Optimizers (COCO) platform, we propose in this work a further generalization that allows multiple affine combinations of the original instances and arbitrarily chosen locations of the global optima. We demonstrate that the MA-BBOB generator can help fill the instance space, while overall patterns in algorithm performance are preserved. By combining the landscape features of the problems with the performance data, we pose the question of whether these features are as useful for algorithm selection as previous studies suggested. MA-BBOB is built on the publicly available IOHprofiler platform, which facilitates standardized experimentation routines, provides access to the interactive IOHanalyzer module for performance analysis and visualization, and enables comparisons with the rich and growing data collection available for the (MA-)BBOB functions.

cs.LG↗

arXiv2023

Representation-agnostic distance-driven perturbation for optimizing ill-conditioned problems

Locality is a crucial property for efficiently optimising black-box problems with randomized search heuristics. However, in practical applications, it is not likely to always find such a genotype encoding of candidate solutions that this property is upheld with respect to the Hamming distance. At the same time, it may be possible to use domain-specific knowledge to define a metric with locality property. We propose two mutation operators to solve such optimization problems more efficiently using the metric. The first operator assumes prior knowledge about the distance, the second operator uses the distance as a black box. Those operators apply an estimation of distribution algorithm to find the best mutant according to the defined in the paper function, which employs the given distance. For pseudo-boolean and integer optimization problems, we experimentally show that both mutation operators speed up the search on most of the functions when applied in considered evolutionary algorithms and random local search. Moreover, those operators can be applied in any randomized search heuristic which uses perturbations. However, our mutation operators increase wall-clock time and so are helpful in practice when distance is (much) cheaper to compute than the real objective function.

cs.NE↗

arXiv2023

Challenges of ELA-guided Function Evolution using Genetic Programming

Within the optimization community, the question of how to generate new optimization problems has been gaining traction in recent years. Within topics such as instance space analysis (ISA), the generation of new problems can provide new benchmarks which are not yet explored in existing research. Beyond that, this function generation can also be exploited for solving complex real-world optimization problems. By generating functions with similar properties to the target problem, we can create a robust test set for algorithm selection and configuration. However, the generation of functions with specific target properties remains challenging. While features exist to capture low-level landscape properties, they might not always capture the intended high-level features. We show that a genetic programming (GP) approach guided by these exploratory landscape analysis (ELA) properties is not always able to find satisfying functions. Our results suggest that careful considerations of the weighting of landscape properties, as well as the distance measure used, might be required to evolve functions that are sufficiently representative to the target landscape.

cs.NE↗

arXiv2023

Towards Self-adaptive Mutation in Evolutionary Multi-Objective Algorithms

Parameter control has succeeded in accelerating the convergence process of evolutionary algorithms. While empirical and theoretical studies have shed light on the behavior of algorithms for single-objective optimization, little is known about how self-adaptation influences multi-objective evolutionary algorithms. In this work, we contribute (1) extensive experimental analysis of the Global Simple Evolutionary Multi-objective Algorithm (GSEMO) variants on classic problems, such as OneMinMax, LOTZ, COCZ, and (2) a novel version of GSEMO with self-adaptive mutation. To enable self-adaptation in GSEMO, we explore three self-adaptive mutation techniques from single-objective optimization and use various performance metrics, such as hypervolume and inverted generational distance, to guide the adaptation. Our experiments show that adapting the mutation rate based on single-objective optimization and hypervolume can speed up the convergence of GSEMO. Moreover, we propose a GSEMO with self-adaptive mutation, which considers optimizing for single objectives and adjusts the mutation rate for each solution individually. Our results demonstrate that the proposed method outperforms the GSEMO with static mutation rates across all the tested problems. This work provides a comprehensive benchmarking study for MOEAs and complements existing theoretical runtime analysis. Our proposed algorithm addresses interesting issues for designing MOEAs for future practical applications.

cs.NE↗

arXiv2023

When to be Discrete: Analyzing Algorithm Performance on Discretized Continuous Problems

The domain of an optimization problem is seen as one of its most important characteristics. In particular, the distinction between continuous and discrete optimization is rather impactful. Based on this, the optimizing algorithm, analyzing method, and more are specified. However, in practice, no problem is ever truly continuous. Whether this is caused by computing limits or more tangible properties of the problem, most variables have a finite resolution. In this work, we use the notion of the resolution of continuous variables to discretize problems from the continuous domain. We explore how the resolution impacts the performance of continuous optimization algorithms. Through a mapping to integer space, we are able to compare these continuous optimizers to discrete algorithms on the exact same problems. We show that the standard $(μ_W, λ)$-CMA-ES fails when discretization is added to the problem.

cs.NE↗

arXiv2023

Equivariant quantum circuits for learning on weighted graphs

Variational quantum algorithms are the leading candidate for advantage on near-term quantum hardware. When training a parametrized quantum circuit in this setting to solve a specific problem, the choice of ansatz is one of the most important factors that determines the trainability and performance of the algorithm. In quantum machine learning (QML), however, the literature on ansatzes that are motivated by the training data structure is scarce. In this work, we introduce an ansatz for learning tasks on weighted graphs that respects an important graph symmetry, namely equivariance under node permutations. We evaluate the performance of this ansatz on a complex learning task, namely neural combinatorial optimization, where a machine learning model is used to learn a heuristic for a combinatorial optimization problem. We analytically and numerically study the performance of our model, and our results strengthen the notion that symmetry-preserving ansatzes are a key to success in QML.

quant-ph↗

arXiv2023

Modular Differential Evolution

New contributions in the field of iterative optimisation heuristics are often made in an iterative manner. Novel algorithmic ideas are not proposed in isolation, but usually as an extension of a preexisting algorithm. Although these contributions are often compared to the base algorithm, it is challenging to make fair comparisons between larger sets of algorithm variants. This happens because even small changes in the experimental setup, parameter settings, or implementation details can cause results to become incomparable. Modular algorithms offer a way to overcome these challenges. By implementing the algorithmic modifications into a common framework, many algorithm variants can be compared, while ensuring that implementation details match in all versions. In this work, we propose a version of a modular framework for the popular Differential Evolution (DE) algorithm. We show that this modular approach not only aids in comparison, but also allows for a much more detailed exploration of the space of possible DE variants. This is illustrated by showing that tuning the settings of modular DE vastly outperforms a set of commonly used DE versions which have been recreated in our framework. We then investigate these tuned algorithms in detail, highlighting the relation between modules and performance on particular problems.

cs.NE↗

arXiv2023

DoE2Vec: Deep-learning Based Features for Exploratory Landscape Analysis

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.

math.OC↗

arXiv2023

Performance comparison of optimization methods on variational quantum algorithms

Variational quantum algorithms (VQAs) offer a promising path toward using near-term quantum hardware for applications in academic and industrial research. These algorithms aim to find approximate solutions to quantum problems by optimizing a parametrized quantum circuit using a classical optimization algorithm. A successful VQA requires fast and reliable classical optimization algorithms. Understanding and optimizing how off-the-shelf optimization methods perform in this context is important for the future of the field. In this work, we study the performance of four commonly used gradient-free optimization methods: SLSQP, COBYLA, CMA-ES, and SPSA, at finding ground-state energies of a range of small chemistry and material science problems. We test a telescoping sampling scheme (where the accuracy of the cost-function estimate provided to the optimizer is increased as the optimization converges) on all methods, demonstrating mixed results across our range of optimizers and problems chosen. We further hyperparameter tune two of the four optimizers (CMA-ES and SPSA) across a large range of models and demonstrate that with appropriate hyperparameter tuning, CMA-ES is competitive with and sometimes outperforms SPSA (which is not observed in the absence of hyperparameter tuning). Finally, we investigate the ability of an optimizer to beat the `sampling noise floor' given by the sampling noise on each cost-function estimate provided to the optimizer. Our results demonstrate the necessity for tailoring and hyperparameter-tuning known optimization techniques for inherently-noisy variational quantum algorithms and that the variational landscape that one finds in a VQA is highly problem- and system-dependent. This provides guidance for future implementations of these algorithms in the experiment.

quant-ph↗