Decomposition-based multi-objective evolutionary algorithms (MOEAs) are widely used for solving multi-objective optimisation problems. However, their effectiveness depends on the consistency between the problems Pareto front shape and the weight distribution. Decomposition-based MOEAs, with uniformly distributed weights (in a simplex), perform well on problems with a regular (simplex-like) Pareto front, but not on those with an irregular Pareto front. Previous studies have focused on adapting the weights to approximate the irregular Pareto front during the evolutionary process. However, these adaptations can actually harm the performance on the regular Pareto front via changing the weights during the search process that are eventually the best fit for the Pareto front. In this paper, we propose an algorithm called the weight adaptation trigger mechanism for decomposition-based MOEAs (ATM-MOEA/D) to tackle this issue. ATM-MOEA/D uses an archive to gradually approximate the shape of the Pareto front during the search. When the algorithm detects evolution stagnation (meaning the population no longer improves significantly), it compares the distribution of the population with that of the archive to distinguish between regular and irregular Pareto fronts. Only when an irregular Pareto front is identified, the weights are adapted. Our experimental results show that the proposed algorithm not only performs generally better than seven state-of-the-art weight-adapting methods on irregular Pareto fronts but also is able to achieve the same results as fixed-weight methods like MOEA/D on regular Pareto fronts.
To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-guided generation have been recently proposed due to their significance, current approaches predominantly focus on single-shot generation, transitioning from fully noised to denoised states. We propose a novel framework for inference-time reward optimization with diffusion models inspired by evolutionary algorithms. Our approach employs an iterative refinement process consisting of two steps in each iteration: noising and reward-guided denoising. This sequential refinement allows for the gradual correction of errors introduced during reward optimization. Besides, we provide a theoretical guarantee for our framework. Finally, we demonstrate its superior empirical performance in protein and cell-type-specific regulatory DNA design. The code is available at \href{https://github.com/masa-ue/ProDifEvo-Refinement}{https://github.com/masa-ue/ProDifEvo-Refinement}.
Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have greatly accelerated the design of new materials. Among these approaches, inverse design has shown great promise in designing materials that meet specific property requirements. In this mini-review, we summarize key computational advancements for materials design over the past few decades. We follow the evolution of relevant materials design techniques, from high-throughput forward machine learning (ML) methods and evolutionary algorithms, to advanced AI strategies like reinforcement learning (RL) and deep generative models. We highlight the paradigm shift from conventional screening approaches to inverse generation driven by deep generative models. Finally, we discuss current challenges and future perspectives of materials inverse design. This review may serve as a brief guide to the approaches, progress, and outlook of designing future functional materials with technological relevance.
Quality-Diversity has emerged as a powerful family of evolutionary algorithms that generate diverse populations of high-performing solutions by implementing local competition principles inspired by biological evolution. While these algorithms successfully foster diversity and innovation, their specific mechanisms rely on heuristics, such as grid-based competition in MAP-Elites or nearest-neighbor competition in unstructured archives. In this work, we propose a fundamentally different approach: using meta-learning to automatically discover novel Quality-Diversity algorithms. By parameterizing the competition rules using attention-based neural architectures, we evolve new algorithms that capture complex relationships between individuals in the descriptor space. Our discovered algorithms demonstrate competitive or superior performance compared to established Quality-Diversity baselines while exhibiting strong generalization to higher dimensions, larger populations, and out-of-distribution domains like robot control. Notably, even when optimized solely for fitness, these algorithms naturally maintain diverse populations, suggesting meta-learning rediscovers that diversity is fundamental to effective optimization.
Quality-Diversity is a family of evolutionary algorithms that generate diverse, high-performing solutions through local competition principles inspired by natural evolution. While research has focused on improving specific aspects of Quality-Diversity algorithms, surprisingly little attention has been paid to investigating alternative formulations of local competition itself -- the core mechanism distinguishing Quality-Diversity from traditional evolutionary algorithms. Most approaches implement local competition through explicit collection mechanisms like fixed grids or unstructured archives, imposing artificial constraints that require predefined bounds or hard-to-tune parameters. We show that Quality-Diversity methods can be reformulated as Genetic Algorithms where local competition occurs through fitness transformations rather than explicit collection mechanisms. Building on this insight, we introduce Dominated Novelty Search, a Quality-Diversity algorithm that implements local competition through dynamic fitness transformations, eliminating the need for predefined bounds or parameters. Our experiments show that Dominated Novelty Search significantly outperforms existing approaches across standard Quality-Diversity benchmarks, while maintaining its advantage in challenging scenarios like high-dimensional and unsupervised spaces.
Quality-Diversity optimization comprises a family of evolutionary algorithms aimed at generating a collection of diverse and high-performing solutions. MAP-Elites (ME), a notable example, is used effectively in fields like evolutionary robotics. However, the reliance of ME on random mutations from Genetic Algorithms limits its ability to evolve high-dimensional solutions. Methods proposed to overcome this include using gradient-based operators like policy gradients or natural evolution strategies. While successful at scaling ME for neuroevolution, these methods often suffer from slow training speeds, or difficulties in scaling with massive parallelization due to high computational demands or reliance on centralized actor-critic training. In this work, we introduce a fast, sample-efficient ME based algorithm capable of scaling up with massive parallelization, significantly reducing runtimes without compromising performance. Our method, ASCII-ME, unlike existing policy gradient quality-diversity methods, does not rely on centralized actor-critic training. It performs behavioral variations based on time step performance metrics and maps these variations to solutions using policy gradients. Our experiments show that ASCII-ME can generate a diverse collection of high-performing deep neural network policies in less than 250 seconds on a single GPU. Additionally, it operates on average, five times faster than state-of-the-art algorithms while still maintaining competitive sample efficiency.
Boolean functions with good cryptographic properties like high nonlinearity and algebraic degree play an important in the security of stream and block ciphers. Such functions may be designed, for instance, by algebraic constructions or metaheuristics. This paper investigates the use of Evolutionary Algorithms (EAs) to design homogeneous bent Boolean functions, i.e., functions that are maximally nonlinear and whose algebraic normal form contains only monomials of the same degree. In our work, we evaluate three genotype encodings and four fitness functions. Our results show that while EAs manage to find quadratic homogeneous bent functions (with the best method being a GA leveraging a restricted encoding), none of the approaches result in cubic homogeneous bent functions.
The search for symbolic regression models with genetic programming (GP) has a tendency of revisiting expressions in their original or equivalent forms. Repeatedly evaluating equivalent expressions is inefficient, as it does not immediately lead to better solutions. However, evolutionary algorithms require diversity and should allow the accumulation of inactive building blocks that can play an important role at a later point. The equality graph is a data structure capable of compactly storing expressions and their equivalent forms allowing an efficient verification of whether an expression has been visited in any of their stored equivalent forms. We exploit the e-graph to adapt the subtree operators to reduce the chances of revisiting expressions. Our adaptation, called eggp, stores every visited expression in the e-graph, allowing us to filter out from the available selection of subtrees all the combinations that would create already visited expressions. Results show that, for small expressions, this approach improves the performance of a simple GP algorithm to compete with PySR and Operon without increasing computational cost. As a highlight, eggp was capable of reliably delivering short and at the same time accurate models for a selected set of benchmarks from SRBench and a set of real-world datasets.
Evolutionary algorithms (EAs) have been widely applied to multi-objective optimization, due to their nature of population-based search. Population update, a key component in multi-objective EAs (MOEAs), is usually performed in a greedy, deterministic manner. However, recent studies have questioned this practice and shown that stochastic population update (SPU), which allows inferior solutions have a chance to be preserved, can help MOEAs jump out of local optima more easily. While introducing randomness in the population update process boosts the exploration of MOEAs, there is a drawback that the population may not always preserve the very best solutions found, thus entailing a large population. Intuitively, a possible solution to this issue is to introduce an archive that stores the best solutions ever found. In this paper, we theoretically show that using an archive can allow a small population and accelerate the search of SPU-based MOEAs substantially. Specifically, we analyze the expected running time of two well-established MOEAs, SMS-EMOA and NSGA-II, with SPU for solving a commonly studied bi-objective problem OneJumpZeroJump, and prove that using an archive can bring (even exponential) speedups. The comparison between SMS-EMOA and NSGA-II also suggests that the $(\mu+\mu)$ update mode may be more suitable for SPU than the $(\mu+1)$ update mode. Furthermore, our derived running time bounds for using SPU alone are significantly tighter than previously known ones. Our theoretical findings are also empirically validated on a well-known practical problem, the multi-objective traveling salesperson problem. We hope this work may provide theoretical support to explore different ideas of designing algorithms in evolutionary multi-objective optimization.
In scenarios where multiple decision-makers operate within a common decision space, each focusing on their own multi-objective optimization problem (e.g., bargaining games), the problem can be modeled as a multi-party multi-objective optimization problem (MPMOP). While numerous evolutionary algorithms have been proposed to solve MPMOPs, most results remain empirical. This paper presents the first theoretical analysis of the expected runtime of evolutionary algorithms on bi-party multi-objective optimization problems (BPMOPs). Our findings demonstrate that employing traditional multi-objective optimization algorithms to solve MPMOPs is both time-consuming and inefficient, as the resulting population contains many solutions that fail to achieve consensus among decision-makers. An alternative approach involves decision-makers individually solving their respective optimization problems and seeking consensus only in the final stage. While feasible for pseudo-Boolean optimization problems, this method may fail to guarantee approximate performance for one party in NP-hard problems. Finally, We propose coevolutionary multi-party multi-objective optimizers (CoEMPMO) for pseudo-Boolean optimization and shortest path problems within a multi-party multi-objective context, which maintains a common solution set among all parties through coevolution. Theoretical and experimental results demonstrate that the proposed \( \text{CoEMPMO}_{\text{random}} \) outperforms previous algorithms in terms of the expected lower bound on runtime for pseudo-Boolean optimization problems. Additionally, \( \text{CoEMPMO}_{\text{cons}}^{\text{SP}} \) achieves better efficiency and precision in solving shortest path problems compared to existing algorithms.
In Production Scheduling, the Flexible Job Shop Scheduling Problem (FJSSP) aims to optimize a sequence of operations and assign each to an eligible machine with varying processing times. For integration of the workforce, each machine also requires a worker to be present to process an operation which additionally affects the processing times. The resulting problem is called Flexible Job Shop Scheduling Problem with Worker Flexibility (FJSSP-W). The FJSSP has been approached with various problem representations, including Mixed Integer Linear Programming (MILP), Constrained Programming (CP), and Simulation-based Optimization (SBO). In the latter area in particular, there exists a large number of specialized Evolutionary Algorithms (EA) like Particle Swarm Optimization (PSO) or Genetic Algorithms (GA). Yet, the solvers are often developed for single use cases only, and validated on a few selected test instances, let alone compared with results from solvers using other problem representations. While suitable approaches do also exist, the design of the FJSSP-W instances is not standardized and the algorithms are hardly comparable. This calls for a systematic benchmarking environment that provides a comprehensive set of FJSSP(-W) instances and supports targeted algorithm development. It will facilitate the comparison of algorithmic performance in the face of different problem characteristics. The present paper presents a collection of 402 commonly accepted FJSSP instances and proposes an approach to extend these with worker flexibility. In addition, we present a detailed procedure for the evaluation of scheduling algorithms on these problem sets and provide suitable model representations for this purpose. We provide complexity characteristics for all presented instances as well as baseline results of common commercial solvers to facilitate the validation of new algorithmic developments.
Evolutionary Reinforcement Learning (EvoRL) has emerged as a promising approach to overcoming the limitations of traditional reinforcement learning (RL) by integrating the Evolutionary Computation (EC) paradigm with RL. However, the population-based nature of EC significantly increases computational costs, thereby restricting the exploration of algorithmic design choices and scalability in large-scale settings. To address this challenge, we introduce $\texttt{$\textbf{EvoRL}$}$, the first end-to-end EvoRL framework optimized for GPU acceleration. The framework executes the entire training pipeline on accelerators, including environment simulations and EC processes, leveraging hierarchical parallelism through vectorization and compilation techniques to achieve superior speed and scalability. This design enables the efficient training of large populations on a single machine. In addition to its performance-oriented design, $\texttt{$\textbf{EvoRL}$}$ offers a comprehensive platform for EvoRL research, encompassing implementations of traditional RL algorithms (e.g., A2C, PPO, DDPG, TD3, SAC), Evolutionary Algorithms (e.g., CMA-ES, OpenES, ARS), and hybrid EvoRL paradigms such as Evolutionary-guided RL (e.g., ERL, CEM-RL) and Population-Based AutoRL (e.g., PBT). The framework's modular architecture and user-friendly interface allow researchers to seamlessly integrate new components, customize algorithms, and conduct fair benchmarking and ablation studies. The project is open-source and available at: https://github.com/EMI-Group/evorl.
Vision systems in nature show remarkable diversity, from simple light-sensitive patches to complex camera eyes with lenses. While natural selection has produced these eyes through countless mutations over millions of years, they represent just one set of realized evolutionary paths. Testing hypotheses about how environmental pressures shaped eye evolution remains challenging since we cannot experimentally isolate individual factors. Computational evolution offers a way to systematically explore alternative trajectories. Here we show how environmental demands drive three fundamental aspects of visual evolution through an artificial evolution framework that co-evolves both physical eye structure and neural processing in embodied agents. First, we demonstrate computational evidence that task specific selection drives bifurcation in eye evolution - orientation tasks like navigation in a maze leads to distributed compound-type eyes while an object discrimination task leads to the emergence of high-acuity camera-type eyes. Second, we reveal how optical innovations like lenses naturally emerge to resolve fundamental tradeoffs between light collection and spatial precision. Third, we uncover systematic scaling laws between visual acuity and neural processing, showing how task complexity drives coordinated evolution of sensory and computational capabilities. Our work introduces a novel paradigm that illuminates evolutionary principles shaping vision by creating targeted single-player games where embodied agents must simultaneously evolve visual systems and learn complex behaviors. Through our unified genetic encoding framework, these embodied agents serve as next-generation hypothesis testing machines while providing a foundation for designing manufacturable bio-inspired vision systems. Website: http://eyes.mit.edu/
Differential evolution (DE) algorithm is recognized as one of the most effective evolutionary algorithms, demonstrating remarkable efficacy in black-box optimization due to its derivative-free nature. Numerous enhancements to the fundamental DE have been proposed, incorporating innovative mutation strategies and sophisticated parameter tuning techniques to improve performance. However, no single variant has proven universally superior across all problems. To address this challenge, we introduce a novel framework that employs reinforcement learning (RL) to automatically design DE for black-box optimization through meta-learning. RL acts as an advanced meta-optimizer, generating a customized DE configuration that includes an optimal initialization strategy, update rule, and hyperparameters tailored to a specific black-box optimization problem. This process is informed by a detailed analysis of the problem characteristics. In this proof-of-concept study, we utilize a double deep Q-network for implementation, considering a subset of 40 possible strategy combinations and parameter optimizations simultaneously. The framework's performance is evaluated against black-box optimization benchmarks and compared with state-of-the-art algorithms. The experimental results highlight the promising potential of our proposed framework.
Coupling Large Language Models (LLMs) with Evolutionary Algorithms has recently shown significant promise as a technique to design new heuristics that outperform existing methods, particularly in the field of combinatorial optimisation. An escalating arms race is both rapidly producing new heuristics and improving the efficiency of the processes evolving them. However, driven by the desire to quickly demonstrate the superiority of new approaches, evaluation of the new heuristics produced for a specific domain is often cursory: testing on very few datasets in which instances all belong to a specific class from the domain, and on few instances per class. Taking bin-packing as an example, to the best of our knowledge we conduct the first rigorous benchmarking study of new LLM-generated heuristics, comparing them to well-known existing heuristics across a large suite of benchmark instances using three performance metrics. For each heuristic, we then evolve new instances won by the heuristic and perform an instance space analysis to understand where in the feature space each heuristic performs well. We show that most of the LLM heuristics do not generalise well when evaluated across a broad range of benchmarks in contrast to existing simple heuristics, and suggest that any gains from generating very specialist heuristics that only work in small areas of the instance space need to be weighed carefully against the considerable cost of generating these heuristics.
This study compares three evolutionary algorithms for the problem of fog service placement: weighted sum genetic algorithm (WSGA), non-dominated sorting genetic algorithm II (NSGA-II), and multiobjective evolutionary algorithm based on decomposition (MOEA/D). A model for the problem domain (fog architecture and fog applications) and for the optimization (objective functions and solutions) is presented. Our main concerns are related to optimize the network latency, the service spread and the use of the resources. The algorithms are evaluated with a random Barabasi-Albert network topology with 100 devices and with two experiment sizes of 100 and 200 application services. The results showed that NSGA-II obtained the highest optimizations of the objectives and the highest diversity of the solution space. On the contrary, MOEA/D was better to reduce the execution times. The WSGA algorithm did not show any benefit with regard to the other two algorithms.
Glioblastoma, a highly aggressive brain tumor, poses major challenges due to its poor prognosis and high morbidity rates. Partial differential equation-based models offer promising potential to enhance therapeutic outcomes by simulating patient-specific tumor behavior for improved radiotherapy planning. However, model calibration remains a bottleneck due to the high computational demands of optimization methods like Monte Carlo sampling and evolutionary algorithms. To address this, we recently introduced an approach leveraging a neural forward solver with gradient-based optimization to significantly reduce calibration time. This approach requires a highly accurate and fully differentiable forward model. We investigate multiple architectures, including (i) an enhanced TumorSurrogate, (ii) a modified nnU-Net, and (iii) a 3D Vision Transformer (ViT). The optimized TumorSurrogate achieved the best overall results, excelling in both tumor outline matching and voxel-level prediction of tumor cell concentration. It halved the MSE relative to the baseline model and achieved the highest Dice score across all tumor cell concentration thresholds. Our study demonstrates significant enhancement in forward solver performance and outlines important future research directions.
Coverage optimization generally involves deploying a set of facilities to best satisfy the demands of specified points, with broad applications in fields such as location science and sensor networks. Recent applications reveal that the subset site selection coupled with continuous angular parameter optimization can be formulated as Mixed-Variable Optimization Problems (MVOPs). Meanwhile, high-fidelity discretization and visibility analysis significantly increase computational cost and complexity, evolving the MVOP into an Expensive Mixed-Variable Optimization Problem (EMVOP). While canonical Evolutionary Algorithms have yielded promising results, their reliance on numerous fitness evaluations is too costly for our problem. Furthermore, most surrogate-assisted methods face limitations due to their reliance on regression-based models. To address these issues, we propose the RankNet-Inspired Surrogate-assisted Hybrid Metaheuristic (RI-SHM), an extension of our previous work. RI-SHM integrates three key components: (1) a RankNet-based pairwise global surrogate that innovatively predicts rankings between pairs of individuals, bypassing the challenges of fitness estimation in discontinuous solution space; (2) a surrogate-assisted local Estimation of Distribution Algorithm that enhances local exploitation and helps escape from local optima; and (3) a fitness diversity-driven switching strategy that dynamically balances exploration and exploitation. Experiments demonstrate that our algorithm can effectively handle large-scale coverage optimization tasks of up to 300 dimensions and more than 1,800 targets within desirable runtime. Compared to state-of-the-art algorithms for EMVOPs, RI-SHM consistently outperforms them by up to 56.5$\%$ across all tested instances.
The running-time analysis of evolutionary combinatorial optimization is a fundamental topic in evolutionary computation. Its current research mainly focuses on specific algorithms for simplified problems due to the challenge posed by fluctuating fitness values. This paper proposes a multiple-gain model to estimate the fitness trend of population during iterations. The proposed model is an improved version of the average gain model, which is the approach to estimate the running time of evolutionary algorithms for numerical optimization. The improvement yields novel results of evolutionary combinatorial optimization, including a briefer proof for the time complexity upper bound in the case of (1+1) EA for the Onemax problem, two tighter time complexity upper bounds than the known results in the case of (1+$\lambda$) EA for the knapsack problem with favorably correlated weights and a closed-form expression of time complexity upper bound in the case of (1+$\lambda$) EA for general $k$-MAX-SAT problems. The results indicate that the practical running time aligns with the theoretical results, verifying that the multiple-gain model is more general for running-time analysis of evolutionary combinatorial optimization than state-of-the-art methods.
Subset selection is a fundamental problem in combinatorial optimization, which has a wide range of applications such as influence maximization and sparse regression. The goal is to select a subset of limited size from a ground set in order to maximize a given objective function. However, the evaluation of the objective function in real-world scenarios is often noisy. Previous algorithms, including the greedy algorithm and multi-objective evolutionary algorithms POSS and PONSS, either struggle in noisy environments or consume excessive computational resources. In this paper, we focus on the noisy subset selection problem with a cardinality constraint, where the evaluation of a subset is noisy. We propose a novel approach based on Pareto Optimization with Robust Evaluation for noisy subset selection (PORE), which maximizes a robust evaluation function and minimizes the subset size simultaneously. PORE can efficiently identify well-structured solutions and handle computational resources, addressing the limitations observed in PONSS. Our experiments, conducted on real-world datasets for influence maximization and sparse regression, demonstrate that PORE significantly outperforms previous methods, including the classical greedy algorithm, POSS, and PONSS. Further validation through ablation studies confirms the effectiveness of our robust evaluation function.