Variational quantum circuits have arisen as an important method in quantum computing. A crucial step of it is parameter optimization, which is typically tackled through gradient-descent techniques. We advantageously explore instead the use of evolutionary algorithms for such optimization, specifically for time-series forecasting. We perform a comparison, for diverse instances of real-world data, between gradient-descent parameter optimization and covariant-matrix adaptation evolutionary strategy. We observe that gradient descent becomes permanently trapped in local minima that have been avoided by evolutionary algorithms in all tested datasets, reaching up to a six-fold decrease in prediction error. Finally, the combined use of evolutionary and gradient-based techniques is explored, aiming at retaining advantages of both. The results are particularly applicable in scenarios sensitive to gains in accuracy.
Community structures are critical for understanding the mesoscopic organization of networks, bridging local and global patterns. While methods such as DeepWalk and node2vec capture local positional information through random walks, they fail to preserve community structures. Other approaches like modularized nonnegative matrix factorization and evolutionary algorithms address this gap but are computationally expensive and unsuitable for large-scale networks. To overcome these limitations, we propose Two Layer Walk (TLWalk), a novel graph embedding algorithm that incorporates hierarchical community structures. TLWalk balances intra- and inter-community relationships through a community-aware random walk mechanism without requiring additional parameters. Theoretical analysis demonstrates that TLWalk effectively mitigates locality bias. Experiments on benchmark datasets show that TLWalk outperforms state-of-the-art methods, achieving up to 3.2% accuracy gains for link prediction tasks. By encoding dense local and sparse global structures, TLWalk proves robust and scalable across diverse networks, offering an efficient solution for network analysis.
Randomized search heuristics have been applied successfully to a plethora of problems. This success is complemented by a large body of theoretical results. Unfortunately, the vast majority of these results regard problems with binary or continuous decision variables -- the theoretical analysis of randomized search heuristics for unbounded integer domains is almost nonexistent. To resolve this shortcoming, we start the runtime analysis of multi-objective evolutionary algorithms, which are among the most successful randomized search heuristics, for unbounded integer search spaces. We analyze single- and full-dimensional mutation operators with three different mutation strengths, namely changes by plus/minus one (unit strength), random changes following a law with exponential tails, and random changes following a power-law. The performance guarantees we prove on a recently proposed natural benchmark problem suggest that unit mutation strengths can be slow when the initial solutions are far from the Pareto front. When setting the expected change right (depending on the benchmark parameter and the distance of the initial solutions), the mutation strength with exponential tails yields the best runtime guarantees in our results -- however, with a wrong choice of this expectation, the performance guarantees quickly become highly uninteresting. With power-law mutation, which is an essentially parameter-less mutation operator, we obtain good results uniformly over all problem parameters and starting points. We complement our mathematical findings with experimental results that suggest that our bounds are not always tight. Most prominently, our experiments indicate that power-law mutation outperforms the one with exponential tails even when the latter uses a near-optimal parametrization. Hence, we suggest to favor power-law mutation for unknown problems in integer spaces.
We propose EVOlutionary Selector (EVOS), an efficient training paradigm for accelerating Implicit Neural Representation (INR). Unlike conventional INR training that feeds all samples through the neural network in each iteration, our approach restricts training to strategically selected points, reducing computational overhead by eliminating redundant forward passes. Specifically, we treat each sample as an individual in an evolutionary process, where only those fittest ones survive and merit inclusion in training, adaptively evolving with the neural network dynamics. While this is conceptually similar to Evolutionary Algorithms, their distinct objectives (selection for acceleration vs. iterative solution optimization) require a fundamental redefinition of evolutionary mechanisms for our context. In response, we design sparse fitness evaluation, frequency-guided crossover, and augmented unbiased mutation to comprise EVOS. These components respectively guide sample selection with reduced computational cost, enhance performance through frequency-domain balance, and mitigate selection bias from cached evaluation. Extensive experiments demonstrate that our method achieves approximately 48%-66% reduction in training time while ensuring superior convergence without additional cost, establishing state-of-the-art acceleration among recent sampling-based strategies.
Recent advances in learnable evolutionary algorithms have demonstrated the importance of leveraging population distribution information and historical evolutionary trajectories. While significant progress has been made in continuous optimization domains, combinatorial optimization problems remain challenging due to their discrete nature and complex solution spaces. To address this gap, we propose SeqMO, a novel learnable multi-objective combinatorial optimization method that integrates sequence-to-sequence models with evolutionary algorithms. Our approach divides approximate Pareto solution sets based on their objective values' distance to the Pareto front, and establishes mapping relationships between solutions by minimizing objective vector angles in the target space. This mapping creates structured training data for pointer networks, which learns to predict promising solution trajectories in the discrete search space. The trained model then guides the evolutionary process by generating new candidate solutions while maintaining population diversity. Experiments on the multi-objective travel salesman problem and the multi-objective quadratic assignment problem verify the effectiveness of the algorithm. Our code is available at: \href{https://github.com/jiaxianghuang/SeqMO}{https://github.com/jiaxianghuang/SeqMO}.
Digital collectible card games are not only a growing part of the video game industry, but also an interesting research area for the field of computational intelligence. This game genre allows researchers to deal with hidden information, uncertainty and planning, among other aspects. This paper proposes the use of evolutionary algorithms (EAs) to develop agents who play a card game, Hearthstone, by optimizing a data-driven decision-making mechanism that takes into account all the elements currently in play. Agents feature self-learning by means of a competitive coevolutionary training approach, whereby no external sparring element defined by the user is required for the optimization process. One of the agents developed through the proposed approach was runner-up (best 6%) in an international Hearthstone Artificial Intelligence (AI) competition. Our proposal performed remarkably well, even when it faced state-of-the-art techniques that attempted to take into account future game states, such as Monte-Carlo Tree search. This outcome shows how evolutionary computation could represent a considerable advantage in developing AIs for collectible card games such as Hearthstone.
The combination of Large Language Models (LLMs), systematic evaluation, and evolutionary algorithms has enabled breakthroughs in combinatorial optimization and scientific discovery. We propose to extend this powerful combination to the control of dynamical systems, generating interpretable control policies capable of complex behaviors. With our novel method, we represent control policies as programs in standard languages like Python. We evaluate candidate controllers in simulation and evolve them using a pre-trained LLM. Unlike conventional learning-based control techniques, which rely on black-box neural networks to encode control policies, our approach enhances transparency and interpretability. We still take advantage of the power of large AI models, but only at the policy design phase, ensuring that all system components remain interpretable and easily verifiable at runtime. Additionally, the use of standard programming languages makes it straightforward for humans to finetune or adapt the controllers based on their expertise and intuition. We illustrate our method through its application to the synthesis of an interpretable control policy for the pendulum swing-up and the ball in cup tasks. We make the code available at https://github.com/muellerlab/synthesizing_interpretable_control_policies.git.
In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.
We present a novel method for symbolic regression (SR), the task of searching for compact programmatic hypotheses that best explain a dataset. The problem is commonly solved using genetic algorithms; we show that we can enhance such methods by inducing a library of abstract textual concepts. Our algorithm, called LaSR, uses zero-shot queries to a large language model (LLM) to discover and evolve concepts occurring in known high-performing hypotheses. We discover new hypotheses using a mix of standard evolutionary steps and LLM-guided steps (obtained through zero-shot LLM queries) conditioned on discovered concepts. Once discovered, hypotheses are used in a new round of concept abstraction and evolution. We validate LaSR on the Feynman equations, a popular SR benchmark, as well as a set of synthetic tasks. On these benchmarks, LaSR substantially outperforms a variety of state-of-the-art SR approaches based on deep learning and evolutionary algorithms. Moreover, we show that LaSR can be used to discover a novel and powerful scaling law for LLMs.
Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing inspiration from syntax-guided synthesis approaches, we decouple the syntactic skeleton from the semantics of a synthetic tree to create a bilevel framework for reasoning about the combinatorial space of synthesis pathways. Given a molecule we aim to generate analogs for, we iteratively refine its skeletal characteristics via Markov Chain Monte Carlo simulations over the space of syntactic skeletons. Given a black-box oracle to optimize, we formulate a joint design space over syntactic templates and molecular descriptors and introduce evolutionary algorithms that optimize both syntactic and semantic dimensions synergistically. Our key insight is that once the syntactic skeleton is set, we can amortize over the search complexity of deriving the program's semantics by training policies to fully utilize the fixed horizon Markov Decision Process imposed by the syntactic template. We demonstrate performance advantages of our bilevel framework for synthesizable analog generation and synthesizable molecule design. Notably, our approach offers the user explicit control over the resources required to perform synthesis and biases the design space towards simpler solutions, making it particularly promising for autonomous synthesis platforms. Code is at https://github.com/shiningsunnyday/SynthesisNet.
Multiobjective optimization problems (MOPs) are prevalent in machine learning, with applications in multi-task learning, learning under fairness or robustness constraints, etc. Instead of reducing multiple objective functions into a scalar objective, MOPs aim to optimize for the so-called Pareto optimality or Pareto set learning, which involves optimizing more than one objective function simultaneously, over models with thousands / millions of parameters. Existing benchmark libraries for MOPs mainly focus on evolutionary algorithms, most of which are zeroth-order / meta-heuristic methods that do not effectively utilize higher-order information from objectives and cannot scale to large-scale models with thousands / millions of parameters. In light of the above gap, this paper introduces LibMOON, the first multiobjective optimization library that supports state-of-the-art gradient-based methods, provides a fair benchmark, and is open-sourced for the community.
The widespread application of Artificial Intelligence (AI) techniques has significantly influenced the development of new therapeutic agents. These computational methods can be used to design and predict the properties of generated molecules. Multi-target Drug Discovery (MTDD) is an emerging paradigm for discovering drugs against complex disorders that do not respond well to more traditional target-specific treatments, such as central nervous system, immune system, and cardiovascular diseases. Still, there is yet to be an established benchmark suite for assessing the effectiveness of AI tools for designing multi-target compounds. Standardized benchmarks allow for comparing existing techniques and promote rapid research progress. Hence, this work proposes an evaluation framework for molecule generation techniques in MTDD scenarios, considering brain diseases as a case study. Our methodology involves using large language models to select the appropriate molecular targets, gathering and preprocessing the bioassay datasets, training quantitative structure-activity relationship models to predict target modulation, and assessing other essential drug-likeness properties for implementing the benchmarks. Additionally, this work will assess the performance of four deep generative models and evolutionary algorithms over our benchmark suite. In our findings, both evolutionary algorithms and generative models can achieve competitive results across the proposed benchmarks.
Expensive optimization problems (EOPs) have attracted increasing research attention over the decades due to their ubiquity in a variety of practical applications. Despite many sophisticated surrogate-assisted evolutionary algorithms (SAEAs) that have been developed for solving such problems, most of them lack the ability to transfer knowledge from previously-solved tasks and always start their search from scratch, making them troubled by the notorious cold-start issue. A few preliminary studies that integrate transfer learning into SAEAs still face some issues, such as defective similarity quantification that is prone to underestimate promising knowledge, surrogate-dependency that makes the transfer methods not coherent with the state-of-the-art in SAEAs, etc. In light of the above, a plug and play competitive knowledge transfer method is proposed to boost various SAEAs in this paper. Specifically, both the optimized solutions from the source tasks and the promising solutions acquired by the target surrogate are treated as task-solving knowledge, enabling them to compete with each other to elect the winner for expensive evaluation, thus boosting the search speed on the target task. Moreover, the lower bound of the convergence gain brought by the knowledge competition is mathematically analyzed, which is expected to strengthen the theoretical foundation of sequential transfer optimization. Experimental studies conducted on a series of benchmark problems and a practical application from the petroleum industry verify the efficacy of the proposed method. The source code of the competitive knowledge transfer is available at https://github.com/XmingHsueh/SAS-CKT.
Multi-objective evolutionary algorithms (MOEAs) have emerged as powerful tools for solving complex optimization problems characterized by multiple, often conflicting, objectives. While advancements have been made in computational efficiency as well as diversity and convergence of solutions, a critical challenge persists: the internal evolutionary mechanisms are opaque to human users. Drawing upon the successes of explainable AI in explaining complex algorithms and models, we argue that the need to understand the underlying evolutionary operators and population dynamics within MOEAs aligns well with a visual analytics paradigm. This paper introduces ParetoTracker, a visual analytics framework designed to support the comprehension and inspection of population dynamics in the evolutionary processes of MOEAs. Informed by preliminary literature review and expert interviews, the framework establishes a multi-level analysis scheme, which caters to user engagement and exploration ranging from examining overall trends in performance metrics to conducting fine-grained inspections of evolutionary operations. In contrast to conventional practices that require manual plotting of solutions for each generation, ParetoTracker facilitates the examination of temporal trends and dynamics across consecutive generations in an integrated visual interface. The effectiveness of the framework is demonstrated through case studies and expert interviews focused on widely adopted benchmark optimization problems.
Hyperparameter optimization is a crucial problem in Evolutionary Computation. In fact, the values of the hyperparameters directly impact the trajectory taken by the optimization process, and their choice requires extensive reasoning by human operators. Although a variety of self-adaptive Evolutionary Algorithms have been proposed in the literature, no definitive solution has been found. In this work, we perform a preliminary investigation to automate the reasoning process that leads to the choice of hyperparameter values. We employ two open-source Large Language Models (LLMs), namely Llama2-70b and Mixtral, to analyze the optimization logs online and provide novel real-time hyperparameter recommendations. We study our approach in the context of step-size adaptation for (1+1)-ES. The results suggest that LLMs can be an effective method for optimizing hyperparameters in Evolution Strategies, encouraging further research in this direction.
We investigate the potential of bio-inspired evolutionary algorithms for designing quantum circuits with specific goals, focusing on two particular tasks. The first one is motivated by the ideas of Artificial Life that are used to reproduce stochastic cellular automata with given rules. We test the robustness of quantum implementations of the cellular automata for different numbers of quantum gates The second task deals with the sampling of quantum circuits that generate highly entangled quantum states, which constitute an important resource for quantum computing. In particular, an evolutionary algorithm is employed to optimize circuits with respect to a fitness function defined with the Mayer-Wallach entanglement measure. We demonstrate that, by balancing the mutation rate between exploration and exploitation, we can find entangling quantum circuits for up to five qubits. We also discuss the trade-off between the number of gates in quantum circuits and the computational costs of finding the gate arrangements leading to a strongly entangled state. Our findings provide additional insight into the trade-off between the complexity of a circuit and its performance, which is an important factor in the design of quantum circuits.
Game Description Language (GDL) provides a standardized way to express diverse games in a machine-readable format, enabling automated game simulation, and evaluation. While previous research has explored game description generation using search-based methods, generating GDL descriptions from natural language remains a challenging task. This paper presents a novel framework that leverages Large Language Models (LLMs) to generate grammatically accurate game descriptions from natural language. Our approach consists of two stages: first, we gradually generate a minimal grammar based on GDL specifications; second, we iteratively improve the game description through grammar-guided generation. Our framework employs a specialized parser that identifies valid subsequences and candidate symbols from LLM responses, enabling gradual refinement of the output to ensure grammatical correctness. Experimental results demonstrate that our iterative improvement approach significantly outperforms baseline methods that directly use LLM outputs. Our code is available at https://github.com/tsunehiko/ggdg
In future energy systems characterized by significant shares of fluctuating renewable energy sources, there is a need for a fundamental change in electricity consumption. The energy system requires the ability to adapt to the intermittent electricity generation of renewable energy sources. This can be achieved by integrating flexible electrical loads, such as electric heating devices and electric vehicles, in combination with efficient control methods. In this paper, we introduce the Pareto local search method PALSS with heuristic search operations to solve the multi-objective optimization problem of a residential area with different types of flexible loads. PALSS shifts the flexible electricity load with the objective of minimizing the electricity cost and peak load while maintaining the inhabitants' comfort in favorable ranges. Further, we include reinforcement learning into the heuristic search operations in the approach RELAPALSS and use the dichotomous method for obtaining all Pareto-optimal solutions of the multi-objective optimization problem with conflicting goals. The methods are evaluated in simulations with different configurations of the residential area. The results show that PALSS and RELAPALSS strongly outperform the two multi-objective evolutionary algorithms NSGA-II and SPEA-II from the literature and the conventional control approach. The inclusion of reinforcement learning in RELAPALSS leads to additional improvements. Our study reveals the need for multi-objective optimization methods to utilize renewable energy sources in residential areas.
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO
The rise of powerful large language models (LLMs) has spurred a new trend in building LLM-based autonomous agents for solving complex tasks, especially multi-agent systems. Despite the remarkable progress, we notice that existing works are heavily dependent on human-designed frameworks, which greatly limits the functional scope and scalability of agent systems. How to automatically extend the specialized agent to multi-agent systems to improve task-solving capability still remains a significant challenge. In this paper, we introduce EvoAgent, a generic method to automatically extend expert agents to multi-agent systems via the evolutionary algorithm, thereby improving the effectiveness of LLM-based agents in solving tasks. Specifically, we consider the existing agent frameworks as the initial individual and then apply a series of evolutionary operators (e.g., mutation, crossover, selection, etc.) to generate multiple agents with diverse agent settings. EvoAgent can be generalized to any LLM-based agent framework, and can automatically extend the existing agent framework to multi-agent systems without any extra human designs. Experimental results across various tasks have shown that EvoAgent can automatically generate multiple expert agents and significantly enhance the task-solving capabilities of LLM-based agents.