Heuristic optimisation algorithms explore the search space by sampling solutions, evaluating their fitness, and biasing the search in the direction of promising solutions. However, in many cases, this fitness function involves executing expensive computational calculations, drastically reducing the reasonable number of evaluations. In this context, surrogate models have emerged as an excellent alternative to alleviate these computational problems. This paper addresses the formulation of surrogate problems as both regression models that approximate fitness (surface surrogate models) and a novel way to connect classification models (pairwise surrogate models). The pairwise approach can be directly exploited by some algorithms, such as Differential Evolution, in which the fitness value is not actually needed to drive the search, and it is sufficient to know whether a solution is better than another one or not. Based on these modelling approaches, we have conducted a multidimensional analysis of surrogate models under different configurations: different machine learning algorithms (regularised regression, neural networks, decision trees, boosting methods, and random forests), different surrogate strategies (encouraging diversity or relaxing prediction thresholds), and compare them for both surface and pairwise surrogate models. The experimental part of the article includes the benchmark problems already proposed for the SOCO2011 competition in continuous optimisation and a simulation problem included in the recent GECCO2021 Industrial Challenge. This paper shows that the performance of the overall search, when using online machine learning-based surrogate models, depends not only on the accuracy of the predictive model but also on both the kind of bias towards positive or negative cases and how the optimisation uses those predictions to decide whether to execute the actual fitness function.

In the last few years, the formulation of real-world optimization problems and their efficient solution via metaheuristic algorithms has been a catalyst for a myriad of research studies. In spite of decades of historical advancements on the design and use of metaheuristics, large difficulties still remain in regards to the understandability, algorithmic design uprightness, and performance verifiability of new technical achievements. A clear example stems from the scarce replicability of works dealing with metaheuristics used for optimization, which is often infeasible due to ambiguity and lack of detail in the presentation of the methods to be reproduced. Additionally, in many cases, there is a questionable statistical significance of their reported results. This work aims at providing the audience with a proposal of good practices which should be embraced when conducting studies about metaheuristics methods used for optimization in order to provide scientific rigor, value and transparency. To this end, we introduce a step by step methodology covering every research phase that should be followed when addressing this scientific field. Specifically, frequently overlooked yet crucial aspects and useful recommendations will be discussed in regards to the formulation of the problem, solution encoding, implementation of search operators, evaluation metrics, design of experiments, and considerations for real-world performance, among others. Finally, we will outline important considerations, challenges, and research directions for the success of newly developed optimization metaheuristics in their deployment and operation over real-world application environments.

Pacific Northwest National Laboratory, Richland, WA Exploration of complex high-dimensional spaces presents significant challenges in fields such as molecular discovery, process optimization, and supply chain management. Genetic Algorithms (GAs), while offering significant power for creating new candidates' spaces, often entail high computational demands due to the need for evaluation of each new proposed solution. On the other hand, Deep Kernel Learning (DKL) efficiently navigates the spaces of preselected candidate structures but lacks generative capabilities. This study introduces an approach that amalgamates the generative power of GAs to create new candidates with the efficiency of DKL-based surrogate models to rapidly ascertain the behavior of new candidate spaces. This DKL-GA framework can be further used to build Bayesian Optimization (BO) workflows. We demonstrate the effectiveness of this approach through the optimization of the FerroSIM model, showcasing its broad applicability to diverse challenges, including molecular discovery and battery charging optimization. Manufacturing and chemical engineering often require complex resource allocation and control problems. Optimization in molecular spaces is crucial because it enables the discovery of new compounds with desired properties, leading to breakthroughs in various fields such as pharmaceuticals, materials science, and energy storage. Efficiently exploring molecular spaces allows researchers to identify novel molecules that can serve as effective drugs, advanced materials with superior properties, or catalysts for chemical reactions. By optimizing molecular spaces, we can uncover hidden relationships and patterns that lead to more efficient and targeted experimentation, reducing costs and time associated with traditional trial-and-error methods.

Bio-inspired optimization (including Evolutionary Computation and Swarm Intelligence) is a growing research topic with many competitive bio-inspired algorithms being proposed every year. In such an active area, preparing a successful proposal of a new bio-inspired algorithm is not an easy task. Given the maturity of this research field, proposing a new optimization technique with innovative elements is no longer enough. Apart from the novelty, results reported by the authors should be proven to achieve a significant advance over previous outcomes from the state of the art. Unfortunately, not all new proposals deal with this requirement properly. Some of them fail to select appropriate benchmarks or reference algorithms to compare with. In other cases, the validation process carried out is not defined in a principled way (or is even not done at all). Consequently, the significance of the results presented in such studies cannot be guaranteed. In this work we review several recommendations in the literature and propose methodological guidelines to prepare a successful proposal, taking all these issues into account. We expect these guidelines to be useful not only for authors, but also for reviewers and editors along their assessment of new contributions to the field.

Recently, a new class of machine learning algorithms has emerged, where models and discriminators are generated in a competitive setting. The most prominent example is Generative Adversarial Networks (GANs). In this paper we examine how these algorithms relate to the Turing test, and derive what--from a Turing perspective--can be considered their defining features. Based on these features, we outline directions for generalizing GANs--resulting in the family of algorithms referred to as Turing Learning. One such direction is to allow the discriminators to interact with the processes from which the data samples are obtained, making them "interrogators", as in the Turing test.

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.

While fine-tuning pretrained models has become common practice, these models often underperform outside their specific domains. Recently developed model merging techniques enable the direct integration of multiple models, each fine-tuned for distinct tasks, into a single model. This strategy promotes multitasking capabilities without requiring retraining on the original datasets. However, existing methods fall short in addressing potential conflicts and complex correlations between tasks, especially in parameter-level adjustments, posing a challenge in effectively balancing parameter competition across various tasks. This paper introduces an innovative technique named PCB-Merging (Parameter Competition Balancing), a lightweight and training-free technique that adjusts the coefficients of each parameter for effective model merging. PCB-Merging employs intra-balancing to gauge parameter significance within individual tasks and inter-balancing to assess parameter similarities across different tasks. Parameters with low importance scores are dropped, and the remaining ones are rescaled to form the final merged model. We assessed our approach in diverse merging scenarios, including cross-task, cross-domain, and cross-training configurations, as well as out-of-domain generalization. The experimental results reveal that our approach achieves substantial performance enhancements across multiple modalities, domains, model sizes, number of tasks, fine-tuning forms, and large language models, outperforming existing model merging methods. The code is publicly available at: \url{https://github.com/duguodong7/pcb-merging}.

Equipping machine learning models with ethical and legal constraints is a serious issue; without this, the future of machine learning is at risk. This paper takes a step forward in this direction and focuses on ensuring machine learning models deliver fair decisions. In legal scholarships, the notion of fairness itself is evolving and multi-faceted. We set an overarching goal to develop a unified machine learning framework that is able to handle any definitions of fairness, their combinations, and also new definitions that might be stipulated in the future. To achieve our goal, we recycle two well-established machine learning techniques, privileged learning and distribution matching, and harmonize them for satisfying multi-faceted fairness definitions.

The reason behind the unfair outcomes of AI is often rooted in biased datasets. Therefore, this work presents a framework for addressing fairness by debiasing datasets containing a (non-)binary protected attribute. The framework proposes a combinatorial optimization problem where heuristics such as genetic algorithms can be used to solve for the stated fairness objectives. The framework addresses this by finding a data subset that minimizes a certain discrimination measure. Depending on a user-defined setting, the framework enables different use cases, such as data removal, the addition of synthetic data, or exclusive use of synthetic data. The exclusive use of synthetic data in particular enhances the framework's ability to preserve privacy while optimizing for fairness. In a comprehensive evaluation, we demonstrate that under our framework, genetic algorithms can effectively yield fairer datasets compared to the original data. In contrast to prior work, the framework exhibits a high degree of flexibility as it is metric- and task-agnostic, can be applied to both binary or non-binary protected attributes, and demonstrates efficient runtime.

Robots-based smart pharmacies are essential for modern healthcare systems, enabling efficient drug delivery. However, a critical challenge exists in the robotic handling of drugs with varying shapes and overlapping positions, which previous studies have not adequately addressed. To enhance the robotic arm's ability to grasp chaotic, overlapping, and variously shaped drugs, this paper proposed a novel framework combining a multi-stage grasping network with an adaptive robotics mechanism. The framework first preprocessed images using an improved Super-Resolution Convolutional Neural Network (SRCNN) algorithm, and then employed the proposed YOLOv5+E-A-SPPFCSPC+BIFPNC (YOLO-EASB) instance segmentation algorithm for precise drug segmentation. The most suitable drugs for grasping can be determined by assessing the completeness of the segmentation masks. Then, these segmented drugs were processed by our improved Adaptive Feature Fusion and Grasp-Aware Network (IAFFGA-Net) with the optimized loss function, which ensures accurate picking actions even in complex environments. To control the robot grasping, a time-optimal robotic arm trajectory planning algorithm that combines an improved ant colony algorithm with 3-5-3 interpolation was developed, further improving efficiency while ensuring smooth trajectories. Finally, this system was implemented and validated within an adaptive collaborative robot setup, which dynamically adjusts to different production environments and task requirements. Experimental results demonstrate the superiority of our multi-stage grasping network in optimizing smart pharmacy operations, while also showcasing its remarkable adaptability and effectiveness in practical applications.