A neural operator is a neural network that is intended to approximate an operator between function spaces [1-3]. An example of an output function for a neural operator is a solution to a differential equation. Examples of input functions for a neural operator are the initial conditions or the boundary conditions for the differential equation. The study of neural operators is called operator learning. This paper is about Koopman autoencoders, which is a prevalent neural operator architecture to to learn the time evolution of differential equations [4-7].

Bayesian optimization is efficient even with a small amount of data and is used in engineering and in science, including biology and chemistry. In Bayesian optimization, a parameterized model with an uncertainty is fitted to explain the experimental data, and then the model suggests parameters that would most likely improve the results. Batch Bayesian optimization reduces the processing time of optimization by parallelizing experiments. However, batch Bayesian optimization cannot be applied if the number of parallelized experiments is limited by the cost or scarcity of equipment; in such cases, sequential methods require an unrealistic amount of time. In this study, we developed pipelining Bayesian optimization (PipeBO) to reduce the processing time of optimization even with a limited number of parallel experiments. PipeBO was inspired by the pipelining of central processing unit architecture, which divides computational tasks into multiple processes. PipeBO was designed to achieve experiment parallelization by overlapping various processes of the experiments. PipeBO uses the results of completed experiments to update the parameters of running parallelized experiments. Using the Black-Box Optimization Benchmarking, which consists of 24 benchmark functions, we compared PipeBO with the sequential Bayesian optimization methods. PipeBO reduced the average processing time of optimization to about 56% for the experiments that consisted of two processes or even less for those with more processes for 20 out of the 24 functions. Overall, PipeBO parallelizes Bayesian optimization in the resource-constrained settings so that efficient optimization can be achieved.

Causal reasoning is often challenging with spatial data, particularly when handling high-dimensional inputs. To address this, we propose a neural network (NN) based framework integrated with an approximate Gaussian process to manage spatial interference and unobserved confounding. Additionally, we adopt a generalized propensity-score-based approach to address partially observed outcomes when estimating causal effects with continuous treatments. We evaluate our framework using synthetic, semi-synthetic, and real-world data inferred from satellite imagery. Our results demonstrate that NN-based models significantly outperform linear spatial regression models in estimating causal effects. Furthermore, in real-world case studies, NN-based models offer more reasonable predictions of causal effects, facilitating decision-making in relevant applications.

We consider the problem of least squares parameter estimation from single-trajectory data for discrete-time, unstable, closed-loop nonlinear stochastic systems, with linearly parameterised uncertainty. Assuming a region of the state space produces informative data, and the system is sub-exponentially unstable, we establish non-asymptotic guarantees on the estimation error at times where the state trajectory evolves in this region. If the whole state space is informative, high probability guarantees on the error hold for all times. Examples are provided where our results are useful for analysis, but existing results are not.

Multiphysics simulation, which models the interactions between multiple physical processes, and multi-component simulation of complex structures are critical in fields like nuclear and aerospace engineering. Previous studies often rely on numerical solvers or machine learning-based surrogate models to solve or accelerate these simulations. However, multiphysics simulations typically require integrating multiple specialized solvers-each responsible for evolving a specific physical process-into a coupled program, which introduces significant development challenges. Furthermore, no universal algorithm exists for multi-component simulations, which adds to the complexity. Here we propose compositional Multiphysics and Multi-component Simulation with Diffusion models (MultiSimDiff) to overcome these challenges. During diffusion-based training, MultiSimDiff learns energy functions modeling the conditional probability of one physical process/component conditioned on other processes/components. In inference, MultiSimDiff generates coupled multiphysics solutions and multi-component structures by sampling from the joint probability distribution, achieved by composing the learned energy functions in a structured way. We test our method in three tasks. In the reaction-diffusion and nuclear thermal coupling problems, MultiSimDiff successfully predicts the coupling solution using decoupled data, while the surrogate model fails in the more complex second problem. For the thermal and mechanical analysis of the prismatic fuel element, MultiSimDiff trained for single component prediction accurately predicts a larger structure with 64 components, reducing the relative error by 40.3% compared to the surrogate model.

When deploying autonomous systems in unknown and changing environments, it is critical that their motion planning and control algorithms are computationally efficient and can be reapplied online in real time, whilst providing theoretical safety guarantees in the presence of disturbances. The satisfaction of these objectives becomes more challenging when considering time-varying dynamics and disturbances, which arise in real-world contexts. We develop methods with the potential to address these issues by applying an offline-computed safety guaranteeing controller on a physical system, to track a virtual system that evolves through a trajectory that is replanned online, accounting for constraints updated online. The first method we propose is designed for general time-varying systems over a finite horizon. Our second method overcomes the finite horizon restriction for periodic systems. We simulate our algorithms on a case study of an autonomous underwater vehicle subject to wave disturbances.

Finite Element Analysis (FEA) is a powerful but computationally intensive method for simulating physical phenomena. Recent advancements in machine learning have led to surrogate models capable of accelerating FEA. Yet there are still limitations in developing surrogates of transient FEA models that can simultaneously predict the solutions for both nodes and elements with applicability on both the 2D and 3D domains. Motivated by this research gap, this study proposes DeepFEA, a deep learning-based framework that leverages a multilayer Convolutional Long Short-Term Memory (ConvLSTM) network branching into two parallel convolutional neural networks to predict the solutions for both nodes and elements of FEA models. The proposed network is optimized using a novel adaptive learning algorithm, called Node-Element Loss Optimization (NELO). NELO minimizes the error occurring at both branches of the network enabling the prediction of solutions for transient FEA simulations. The experimental evaluation of DeepFEA is performed on three datasets in the context of structural mechanics, generated to serve as publicly available reference datasets. The results show that DeepFEA can achieve less than 3% normalized mean and root mean squared error for 2D and 3D simulation scenarios, and inference times that are two orders of magnitude faster than FEA. In contrast, relevant state-of-the-art methods face challenges with multi-dimensional output and dynamic input prediction. Furthermore, DeepFEA's robustness was demonstrated in a real-life biomedical scenario, confirming its suitability for accurate and efficient predictions of FEA simulations.

The inspection of wind turbine blades (WTBs) is crucial for ensuring their structural integrity and operational efficiency. Traditional inspection methods can be dangerous and inefficient, prompting the use of unmanned aerial vehicles (UAVs) that access hard-to-reach areas and capture high-resolution imagery. In this study, we address the challenge of enhancing defect detection on WTBs by integrating thermal and RGB images obtained from UAVs. We propose a multispectral image composition method that combines thermal and RGB imagery through spatial coordinate transformation, key point detection, binary descriptor creation, and weighted image overlay. Using a benchmark dataset of WTB images annotated for defects, we evaluated several state-of-the-art object detection models. Our results show that composite images significantly improve defect detection efficiency. Specifically, the YOLOv8 model's accuracy increased from 91% to 95%, precision from 89% to 94%, recall from 85% to 92%, and F1-score from 87% to 93%. The number of false positives decreased from 6 to 3, and missed defects reduced from 5 to 2. These findings demonstrate that integrating thermal and RGB imagery enhances defect detection on WTBs, contributing to improved maintenance and reliability.

With increasing numbers of vulnerabilities exposed on the internet, autonomous penetration testing (pentesting) has emerged as an emerging research area, while reinforcement learning (RL) is a natural fit for studying autonomous pentesting. Previous research in RL-based autonomous pentesting mainly focused on enhancing agents' learning efficacy within abstract simulated training environments. They overlooked the applicability and generalization requirements of deploying agents' policies in real-world environments that differ substantially from their training settings. In contrast, for the first time, we shift focus to the pentesting agents' ability to generalize across unseen real environments. For this purpose, we propose a Generalizable Autonomous Pentesting framework (namely GAP) for training agents capable of drawing inferences from one to another -- a key requirement for the broad application of autonomous pentesting and a hallmark of human intelligence. GAP introduces a Real-to-Sim-to-Real pipeline with two key methods: domain randomization and meta-RL learning. Specifically, we are among the first to apply domain randomization in autonomous pentesting and propose a large language model-powered domain randomization method for synthetic environment generation. We further apply meta-RL to improve the agents' generalization ability in unseen environments by leveraging the synthetic environments. The combination of these two methods can effectively bridge the generalization gap and improve policy adaptation performance. Experiments are conducted on various vulnerable virtual machines, with results showing that GAP can (a) enable policy learning in unknown real environments, (b) achieve zero-shot policy transfer in similar environments, and (c) realize rapid policy adaptation in dissimilar environments.

AI4EF, Artificial Intelligence for Energy Efficiency, is an advanced, user-centric tool designed to support decision-making in building energy retrofitting and efficiency optimization. Leveraging machine learning (ML) and data-driven insights, AI4EF enables stakeholders such as public sector representatives, energy consultants, and building owners to model, analyze, and predict energy consumption, retrofit costs, and environmental impacts of building upgrades. Featuring a modular framework, AI4EF includes customizable building retrofitting, photovoltaic installation assessment, and predictive modeling tools that allow users to input building parameters and receive tailored recommendations for achieving energy savings and carbon reduction goals. Additionally, the platform incorporates a Training Playground for data scientists to refine ML models used by said framework. Finally, AI4EF provides access to the Enershare Data Space to facilitate seamless data sharing and access within the ecosystem. Its compatibility with open-source identity management, Keycloak, enhances security and accessibility, making it adaptable for various regulatory and organizational contexts. This paper presents an architectural overview of AI4EF, its application in energy efficiency scenarios, and its potential for advancing sustainable energy practices through artificial intelligence (AI).