The objective is to find a Cellular Automata (CA) rule that can evolve 2D patterns that are optimal with respect to a global fitness function. The global fitness is defined as the sum of local computed utilities. A utility or value function computes a score depending on the states in the local neighborhood. First the method is explained that was followed to find such a CA rule. Then this method is applied to find a rule that maximizes social wealth. Here wealth is defined as the sum of the payoffs that all players (agents, cells) receive in a prisoner's dilemma game, and then shared equally among them. The problem is solved in four steps: (0) Defining the utility function, (1) Finding optimal master patterns with a Genetic Algorithm, (2) Extracting templates (local neighborhood configurations), (3) Inserting the templates in a general CA rule. The constructed CA rule finds optimal and near-optimal patterns for even and odd grid sizes. Optimal patterns of odd size contain exactly one singularity, a 2 x 2 block of cooperators.

We propose Heterogeneous Swarms, an algorithm to design multi-LLM systems by jointly optimizing model roles and weights. We represent multi-LLM systems as directed acyclic graphs (DAGs) of LLMs with topological message passing for collaborative generation. Given a pool of LLM experts and a utility function, Heterogeneous Swarms employs two iterative steps: role-step and weight-step. For role-step, we interpret model roles as learning a DAG that specifies the flow of inputs and outputs between LLMs. Starting from a swarm of random continuous adjacency matrices, we decode them into discrete DAGs, call the LLMs in topological order, evaluate on the utility function (e.g. accuracy on a task), and optimize the adjacency matrices with particle swarm optimization based on the utility score. For weight-step, we assess the contribution of individual LLMs in the multi-LLM systems and optimize model weights with swarm intelligence. We propose JFK-score to quantify the individual contribution of each LLM in the best-found DAG of the role-step, then optimize model weights with particle swarm optimization based on the JFK-score. Experiments demonstrate that Heterogeneous Swarms outperforms 15 role- and/or weight-based baselines by 18.5% on average across 12 tasks. Further analysis reveals that Heterogeneous Swarms discovers multi-LLM systems with heterogeneous model roles and substantial collaborative gains, and benefits from the diversity of language models.

Fitness landscapes in test-based program synthesis are known to be extremely rugged, with even minimal modifications of programs often leading to fundamental changes in their behavior and, consequently, fitness values. Relying on fitness as the only guidance in iterative search algorithms like genetic programming is thus unnecessarily limiting, especially when combined with purely syntactic search operators that are agnostic about their impact on program behavior. In this study, we propose a semantics-aware search operator that steers the search towards candidate programs that are valuable not only actually (high fitness) but also only potentially, i.e. are likely to be turned into high-quality solutions even if their current fitness is low. The key component of the method is a graph neural network that learns to model the interactions between program instructions and processed data, and produces a saliency map over graph nodes that represents possible search decisions. When applied to a suite of symbolic regression benchmarks, the proposed method outperforms conventional tree-based genetic programming and the ablated variant of the method.

In this paper, we introduce a novel multi-objective optimization algorithm, the Multi-Objective Mobile Damped Wave Algorithm (MOMDWA), specifically designed to address complex quantum control problems. Our approach extends the capabilities of the original Mobile Damped Wave Algorithm (MDWA) by incorporating multiple objectives, enabling a more comprehensive optimization process. We applied MOMDWA to three quantum control scenarios, focusing on optimizing the balance between control fidelity, energy consumption, and control smoothness. The results demonstrate that MOMDWA significantly enhances quantum control efficiency and robustness, achieving high fidelity while minimizing energy use and ensuring smooth control pulses. This advancement offers a valuable tool for quantum computing and other domains requiring precise, multi-objective control.

The performance of Variational Quantum Algorithms (VQAs) strongly depends on the choice of the parameterized quantum circuit to optimize. One of the biggest challenges in VQAs is designing quantum circuits tailored to the particular problem and to the quantum hardware. This article proposes a gradient-free Monte Carlo Tree Search (MCTS) technique to automate the process of quantum circuit design. It introduces a novel formulation of the action space based on a sampling scheme and a progressive widening technique to explore the space dynamically. When testing our MCTS approach on the domain of random quantum circuits, MCTS approximates unstructured circuits under different values of stabilizer R\'enyi entropy. It turns out that MCTS manages to approximate the benchmark quantum states independently from their degree of nonstabilizerness. Next, our technique exhibits robustness across various application domains, including quantum chemistry and systems of linear equations. Compared to previous MCTS research, our technique reduces the number of quantum circuit evaluations by a factor of 10 to 100 while achieving equal or better results. In addition, the resulting quantum circuits have up to three times fewer CNOT gates.

Symbolic regression (SR) is an emerging branch of machine learning focused on discovering simple and interpretable mathematical expressions from data. Although a wide-variety of SR methods have been developed, they often face challenges such as high computational cost, poor scalability with respect to the number of input dimensions, fragility to noise, and an inability to balance accuracy and complexity. This work introduces SyMANTIC, a novel SR algorithm that addresses these challenges. SyMANTIC efficiently identifies (potentially several) low-dimensional descriptors from a large set of candidates (from $\sim 10^5$ to $\sim 10^{10}$ or more) through a unique combination of mutual information-based feature selection, adaptive feature expansion, and recursively applied $\ell_0$-based sparse regression. In addition, it employs an information-theoretic measure to produce an approximate set of Pareto-optimal equations, each offering the best-found accuracy for a given complexity. Furthermore, our open-source implementation of SyMANTIC, built on the PyTorch ecosystem, facilitates easy installation and GPU acceleration. We demonstrate the effectiveness of SyMANTIC across a range of problems, including synthetic examples, scientific benchmarks, real-world material property predictions, and chaotic dynamical system identification from small datasets. Extensive comparisons show that SyMANTIC uncovers similar or more accurate models at a fraction of the cost of existing SR methods.

The Federated Learning paradigm facilitates effective distributed machine learning in settings where training data is decentralized across multiple clients. As the popularity of the strategy grows, increasingly complex real-world problems emerge, many of which require balancing conflicting demands such as fairness, utility, and resource consumption. Recent works have begun to recognise the use of a multi-objective perspective in answer to this challenge. However, this novel approach of combining federated methods with multi-objective optimisation has never been discussed in the broader context of both fields. In this work, we offer a first clear and systematic overview of the different ways the two fields can be integrated. We propose a first taxonomy on the use of multi-objective methods in connection with Federated Learning, providing a targeted survey of the state-of-the-art and proposing unambiguous labels to categorise contributions. Given the developing nature of this field, our taxonomy is designed to provide a solid basis for further research, capturing existing works while anticipating future additions. Finally, we outline open challenges and possible directions for further research.

This paper introduces a novel approach to improving Genetic Algorithms (GA) in large or complex problem spaces by incorporating new chromosome patterns in the breeding process through border trade activities. These strategies increase chromosome diversity, preventing premature convergence and enhancing the GA's ability to explore the solution space more effectively. Empirical evidence demonstrates significant improvements in convergence behavior. This approach offers a promising pathway to addressing challenges in optimizing large or complex problem domains.

Genetic programming is an optimization algorithm inspired by natural selection which automatically evolves the structure of computer programs. The resulting computer programs are interpretable and efficient compared to black-box models with fixed structure. The fitness evaluation in genetic programming suffers from high computational requirements, limiting the performance on difficult problems. To reduce the runtime, many implementations of genetic programming require a specific data format, making the applicability limited to specific problem classes. Consequently, there is no efficient genetic programming framework that is usable for a wide range of tasks. To this end, we developed Kozax, a genetic programming framework that evolves symbolic expressions for arbitrary problems. We implemented Kozax using JAX, a framework for high-performance and scalable machine learning, which allows the fitness evaluation to scale efficiently to large populations or datasets on GPU. Furthermore, Kozax offers constant optimization, custom operator definition and simultaneous evolution of multiple trees. We demonstrate successful applications of Kozax to discover equations of natural laws, recover equations of hidden dynamic variables and evolve a control policy. Overall, Kozax provides a general, fast, and scalable library to optimize white-box solutions in the realm of scientific computing.

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.