We introduce a surrogate-based black-box optimization method, termed Polynomial-model-based optimization (PMBO). The algorithm alternates polynomial approximation with Bayesian optimization steps, using Gaussian processes to model the error between the objective and its polynomial fit. We describe the algorithmic design of PMBO and compare the results of the performance of PMBO with several optimization methods for a set of analytic test functions. The results show that PMBO outperforms the classic Bayesian optimization and is robust with respect to the choice of its correlation function family and its hyper-parameter setting, which, on the contrary, need to be carefully tuned in classic Bayesian optimization. Remarkably, PMBO performs comparably with state-of-the-art evolutionary algorithms such as the Covariance Matrix Adaptation -- Evolution Strategy (CMA-ES). This finding suggests that PMBO emerges as the pivotal choice among surrogate-based optimization methods when addressing low-dimensional optimization problems. Hereby, the simple nature of polynomials opens the opportunity for interpretation and analysis of the inferred surrogate model, providing a macroscopic perspective on the landscape of the objective function.

Data augmentations are useful in closing the sim-to-real domain gap when training on synthetic data. This is because they widen the training data distribution, thus encouraging the model to generalize better to other domains. Many image augmentation techniques exist, parametrized by different settings, such as strength and probability. This leads to a large space of different possible augmentation policies. Some policies work better than others for overcoming the sim-to-real gap for specific datasets, and it is unclear why. This paper presents two different interpretable metrics that can be combined to predict how well a certain augmentation policy will work for a specific sim-to-real setting, focusing on object detection. We validate our metrics by training many models with different augmentation policies and showing a strong correlation with performance on real data. Additionally, we introduce GeneticAugment, a genetic programming method that can leverage these metrics to automatically design an augmentation policy for a specific dataset without needing to train a model.

Multi-label feature selection serves as an effective mean for dealing with high-dimensional multi-label data. To achieve satisfactory performance, existing methods for multi-label feature selection often require the centralization of substantial data from multiple sources. However, in Federated setting, centralizing data from all sources and merging them into a single dataset is not feasible. To tackle this issue, in this paper, we study a challenging problem of causal multi-label feature selection in federated setting and propose a Federated Causal Multi-label Feature Selection (FedCMFS) algorithm with three novel subroutines. Specifically, FedCMFS first uses the FedCFL subroutine that considers the correlations among label-label, label-feature, and feature-feature to learn the relevant features (candidate parents and children) of each class label while preserving data privacy without centralizing data. Second, FedCMFS employs the FedCFR subroutine to selectively recover the missed true relevant features. Finally, FedCMFS utilizes the FedCFC subroutine to remove false relevant features. The extensive experiments on 8 datasets have shown that FedCMFS is effect for causal multi-label feature selection in federated setting.

Multiple Line Bus Scheduling Problem (MLBSP) is vital to save operational cost of bus company and guarantee service quality for passengers. Existing approaches typically generate a bus scheduling scheme in an offline manner and then schedule buses according to the scheme. In practice, uncertain events such as traffic congestion occur frequently, which may make the pre-determined bus scheduling scheme infeasible. In this paper, MLBSP is modeled as a Markov Decision Process (MDP). A Reinforcement Learning-based Multi-line bus Scheduling Approach (RL-MSA) is proposed for bus scheduling at both the offline and online phases. At the offline phase, deadhead decision is integrated into bus selection decision for the first time to simplify the learning problem. At the online phase, deadhead decision is made through a time window mechanism based on the policy learned at the offline phase. We develop several new and useful state features including the features for control points, bus lines and buses. A bus priority screening mechanism is invented to construct bus-related features. Considering the interests of both the bus company and passengers, a reward function combining the final reward and the step-wise reward is devised. Experiments at the offline phase demonstrate that the number of buses used of RL-MSA is decreased compared with offline optimization approaches. At the online phase, RL-MSA can cover all departure times in a timetable (i.e., service quality) without increasing the number of buses used (i.e., operational cost).

Bayesian optimization (BO) with Gaussian processes (GP) has become an indispensable algorithm for black box optimization problems. Not without a dash of irony, BO is often considered a black box itself, lacking ways to provide reasons as to why certain parameters are proposed to be evaluated. This is particularly relevant in human-in-the-loop applications of BO, such as in robotics. We address this issue by proposing ShapleyBO, a framework for interpreting BO's proposals by game-theoretic Shapley values.They quantify each parameter's contribution to BO's acquisition function. Exploiting the linearity of Shapley values, we are further able to identify how strongly each parameter drives BO's exploration and exploitation for additive acquisition functions like the confidence bound. We also show that ShapleyBO can disentangle the contributions to exploration into those that explore aleatoric and epistemic uncertainty. Moreover, our method gives rise to a ShapleyBO-assisted human machine interface (HMI), allowing users to interfere with BO in case proposals do not align with human reasoning. We demonstrate this HMI's benefits for the use case of personalizing wearable robotic devices (assistive back exosuits) by human-in-the-loop BO. Results suggest human-BO teams with access to ShapleyBO can achieve lower regret than teams without.

Photonic Crystal Surface Emitting Lasers (PCSEL)'s inverse design demands expert knowledge in physics, materials science, and quantum mechanics which is prohibitively labor-intensive. Advanced AI technologies, especially reinforcement learning (RL), have emerged as a powerful tool to augment and accelerate this inverse design process. By modeling the inverse design of PCSEL as a sequential decision-making problem, RL approaches can construct a satisfactory PCSEL structure from scratch. However, the data inefficiency resulting from online interactions with precise and expensive simulation environments impedes the broader applicability of RL approaches. Recently, sequential models, especially the Transformer architecture, have exhibited compelling performance in sequential decision-making problems due to their simplicity and scalability to large language models. In this paper, we introduce a novel framework named PCSEL Inverse Design Transformer (PiT) that abstracts the inverse design of PCSEL as a sequence modeling problem. The central part of our PiT is a Transformer-based structure that leverages the past trajectories and current states to predict the current actions. Compared with the traditional RL approaches, PiT can output the optimal actions and achieve target PCSEL designs by leveraging offline data and conditioning on the desired return. Results demonstrate that PiT achieves superior performance and data efficiency compared to baselines.

In this paper, we deal with semi-supervised Minimum Sum-of-Squares Clustering (MSSC) problems where background knowledge is given in the form of instance-level constraints. In particular, we take into account "must-link" and "cannot-link" constraints, each of which indicates if two dataset points should be associated to the same or to a different cluster. The presence of such constraints makes the problem at least as hard as its unsupervised version: it is no more true that each point is associated to its nearest cluster center, thus requiring some modifications in crucial operations, such as the assignment step. In this scenario, we propose a novel memetic strategy based on the Differential Evolution paradigm, directly extending a state-of-the-art framework recently proposed in the unsupervised clustering literature. As far as we know, our contribution represents the first attempt to define a memetic methodology designed to generate a (hopefully) optimal feasible solution for the semi-supervised MSSC problem. The proposal is compared with some state-of-the-art algorithms from the literature on a set of well-known datasets, highlighting its effectiveness and efficiency in finding good quality clustering solutions.

Gradient-free optimizers allow for tackling problems regardless of the smoothness or differentiability of their objective function, but they require many more iterations to converge when compared to gradient-based algorithms. This has made them unviable for topology optimization due to the high computational cost per iteration and high dimensionality of these problems. We propose a pre-trained neural reparameterization strategy that leads to at least one order of magnitude decrease in iteration count when optimizing the designs in latent space, as opposed to the conventional approach without latent reparameterization. We demonstrate this via extensive computational experiments in- and out-of-distribution with the training data. Although gradient-based topology optimization is still more efficient for differentiable problems, such as compliance optimization of structures, we believe this work will open up a new path for problems where gradient information is not readily available (e.g. fracture).

Evolutionary algorithms, such as Differential Evolution, excel in solving real-parameter optimization challenges. However, the effectiveness of a single algorithm varies across different problem instances, necessitating considerable efforts in algorithm selection or configuration. This paper aims to address the limitation by leveraging the complementary strengths of a group of algorithms and dynamically scheduling them throughout the optimization progress for specific problems. We propose a deep reinforcement learning-based dynamic algorithm selection framework to accomplish this task. Our approach models the dynamic algorithm selection a Markov Decision Process, training an agent in a policy gradient manner to select the most suitable algorithm according to the features observed during the optimization process. To empower the agent with the necessary information, our framework incorporates a thoughtful design of landscape and algorithmic features. Meanwhile, we employ a sophisticated deep neural network model to infer the optimal action, ensuring informed algorithm selections. Additionally, an algorithm context restoration mechanism is embedded to facilitate smooth switching among different algorithms. These mechanisms together enable our framework to seamlessly select and switch algorithms in a dynamic online fashion. Notably, the proposed framework is simple and generic, offering potential improvements across a broad spectrum of evolutionary algorithms. As a proof-of-principle study, we apply this framework to a group of Differential Evolution algorithms. The experimental results showcase the remarkable effectiveness of the proposed framework, not only enhancing the overall optimization performance but also demonstrating favorable generalization ability across different problem classes.

This report presents the test results Python library BaumEvA, which implements evolutionary algorithms for optimizing various types of problems, including computer vision tasks accompanied by the search for optimal model architectures. Testing was carried out to evaluate the effectiveness and reliability of the pro-posed methods, as well as to determine their applicability in various fields. Dur-ing testing, various test functions and parameters of evolutionary algorithms were used, which made it possible to evaluate their performance in a wide range of conditions. Test results showed that the library provides effective and reliable methods for solving optimization problems. However, some limitations were identified related to computational resources and execution time of algorithms on problems with large dimensions. The report includes a detailed description of the tests performed, the results obtained and conclusions about the applicability of the genetic algorithm in various tasks. Recommendations for choosing algorithm pa-rameters and using the library to achieve the best results are also provided. The report may be useful to developers involved in the optimization of complex com-puting systems, as well as to researchers studying the possibilities of using evo-lutionary algorithms in various fields of science and technology.