Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO2 emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a high octane sensitivity is therefore of great practical relevance and can be supported by computer-aided molecular design (CAMD). Recent developments in the field of graph machine learning (graph-ML) provide novel, promising tools for CAMD. We propose a modular graph-ML CAMD framework that integrates generative graph-ML models with graph neural networks and optimization, enabling the design of molecules with desired ignition properties in a continuous molecular space. In particular, we explore the potential of Bayesian optimization and genetic algorithms in combination with generative graph-ML models. The graph-ML CAMD framework successfully identifies well-established high-octane components. It also suggests new candidates, one of which we experimentally investigate and use to illustrate the need for further auto-ignition training data.

To understand the potential of intelligent confirmatory tools, the U.S. Nuclear Regulatory Committee (NRC) initiated a future-focused research project to assess the regulatory viability of machine learning (ML) and artificial intelligence (AI)-driven Digital Twins (DTs) for nuclear power applications. Advanced accident tolerant fuel (ATF) is one of the priority focus areas of the U.S. Department of Energy (DOE). A DT framework can offer game-changing yet practical and informed solutions to the complex problem of qualifying advanced ATFs. Considering the regulatory standpoint of the modeling and simulation (M&S) aspect of DT, uncertainty quantification and sensitivity analysis are paramount to the DT framework's success in terms of multi-criteria and risk-informed decision-making. This chapter introduces the ML-based uncertainty quantification and sensitivity analysis methods while exhibiting actual applications to the finite element-based nuclear fuel performance code BISON.

Solar energy is one of the most dependable renewable energy technologies, as it is feasible almost everywhere globally. However, improving the efficiency of a solar PV system remains a significant challenge. To enhance the robustness of the solar system, this paper proposes a trained convolutional neural network (CNN) based fault detection scheme to divide the images of photovoltaic modules. For binary classification, the algorithm classifies the input images of PV cells into two categories (i.e. faulty or normal). To further assess the network's capability, the defective PV cells are organized into shadowy, cracked, or dusty cells, and the model is utilized for multiple classifications. The success rate for the proposed CNN model is 91.1% for binary classification and 88.6% for multi-classification. Thus, the proposed trained CNN model remarkably outperforms the CNN model presented in a previous study which used the same datasets. The proposed CNN-based fault detection model is straightforward, simple and effective and could be applied in the fault detection of solar panel.

Contextual Bayesian optimization (CBO) is a powerful framework for sequential decision-making given side information, with important applications, e.g., in wind energy systems. In this setting, the learner receives context (e.g., weather conditions) at each round, and has to choose an action (e.g., turbine parameters). Standard algorithms assume no cost for switching their decisions at every round. However, in many practical applications, there is a cost associated with such changes, which should be minimized. We introduce the episodic CBO with movement costs problem and, based on the online learning approach for metrical task systems of Coester and Lee (2019), propose a novel randomized mirror descent algorithm that makes use of Gaussian Process confidence bounds. We compare its performance with the offline optimal sequence for each episode and provide rigorous regret guarantees. We further demonstrate our approach on the important real-world application of altitude optimization for Airborne Wind Energy Systems. In the presence of substantial movement costs, our algorithm consistently outperforms standard CBO algorithms.

There has been little exploration of the explicit simulation of the set of options of actors in agent-based models and its evolution over time. This study proposes to use affordances as intermediate entities between agents' environment and agent actions. We illustrated the approach on a typical gravity-fed network in the South-East of France to explore how the abandonment of traditional sharing of water changes the irrigators' options to irrigate. We simulated a typical dry year irrigation season under two institutional arrangements (i.e. traditional coordination through daily slots and its abandonment). Simulation results are consistent with field surveys, and reveal an increase in the number of internal conflicts among irrigators as the counterpart of the abandonment of traditional sharing of water. They also highlight the consequences of the heterogeneity of the irrigators' interests within the collective institution. The sensitivity analysis of the model allowed identification of optimal modalities of coordination, and a potential compromise between past and current institutional arrangements. The key benefits of using affordances in ABM lie in the study of their population dynamics for characterizing the interaction situations between actors and their environment and for better understanding the model dynamics.

We present a novel technique for hierarchical super resolution (SR) with neural networks (NNs), which upscales volumetric data represented with an octree data structure to a high-resolution uniform grid with minimal seam artifacts on octree node boundaries. Our method uses existing state-of-the-art SR models and adds flexibility to upscale input data with varying levels of detail across the domain, instead of only uniform grid data that are supported in previous approaches. The key is to use a hierarchy of SR NNs, each trained to perform 2x SR between two levels of detail, with a hierarchical SR algorithm that minimizes seam artifacts by starting from the coarsest level of detail and working up. We show that our hierarchical approach outperforms baseline interpolation and hierarchical upscaling methods, and demonstrate the usefulness of our proposed approach across three use cases including data reduction using hierarchical downsampling+SR instead of uniform downsampling+SR, computation savings for hierarchical finite-time Lyapunov exponent field calculation, and super-resolving low-resolution simulation results for a high-resolution approximation visualization.

As neural networks become more integrated into the systems that we depend on for transportation, medicine, and security, it becomes increasingly important that we develop methods to analyze their behavior to ensure that they are safe to use within these contexts. The methods used in this paper seek to certify safety for closed-loop systems with neural network controllers, i.e., neural feedback loops, using backward reachability analysis. Namely, we calculate backprojection (BP) set over-approximations (BPOAs), i.e., sets of states that lead to a given target set that bounds dangerous regions of the state space. The system's safety can then be certified by checking its current state against the BPOAs. While over-approximating BPs is significantly faster than calculating exact BP sets, solving the relaxed problem leads to conservativeness. To combat conservativeness, partitioning strategies can be used to split the problem into a set of sub-problems, each less conservative than the unpartitioned problem. We introduce a hybrid partitioning method that uses both target set partitioning (TSP) and backreachable set partitioning (BRSP) to overcome a lower bound on estimation error that is present when using BRSP. Numerical results demonstrate a near order-of-magnitude reduction in estimation error compared to BRSP or TSP given the same computation time.

Landsat-8 (NASA) and Sentinel-2 (ESA) are two prominent multi-spectral imaging satellite projects that provide publicly available data. The multi-spectral imaging sensors of the satellites capture images of the earth's surface in the visible and infrared region of the electromagnetic spectrum. Since the majority of the earth's surface is constantly covered with clouds, which are not transparent at these wavelengths, many images do not provide much information. To increase the temporal availability of cloud-free images of a certain area, one can combine the observations from multiple sources. However, the sensors of satellites might differ in their properties, making the images incompatible. This work provides a first glance at the possibility of using a transformer-based model to reduce the spectral and spatial differences between observations from both satellite projects. We compare the results to a model based on a fully convolutional UNet architecture. Somewhat surprisingly, we find that, while deep models outperform classical approaches, the UNet significantly outperforms the transformer in our experiments.

Convex Q-learning is a recent approach to reinforcement learning, motivated by the possibility of a firmer theory for convergence, and the possibility of making use of greater a priori knowledge regarding policy or value function structure. This paper explores algorithm design in the continuous time domain, with finite-horizon optimal control objective. The main contributions are (i) Algorithm design is based on a new Q-ODE, which defines the model-free characterization of the Hamilton-Jacobi-Bellman equation. (ii) The Q-ODE motivates a new formulation of Convex Q-learning that avoids the approximations appearing in prior work. The Bellman error used in the algorithm is defined by filtered measurements, which is beneficial in the presence of measurement noise. (iii) A characterization of boundedness of the constraint region is obtained through a non-trivial extension of recent results from the discrete time setting. (iv) The theory is illustrated in application to resource allocation for distributed energy resources, for which the theory is ideally suited.

Worldwide most factories aim for low-cost and fast production ignoring resources and energy consumption. But, high revenues have been accompanied by environmental degradation. The United Nations reacted to the ecological problem and proposed the Sustainable Development Goals, and one of them is Sustainable Production (Goal 12). In addition, the participation of lightweight robots, such as collaborative robots, in modern industrial production is increasing. The energy consumption of a single collaborative robot is not significant, however, the consumption of more and more cobots worldwide is representative. Consequently, our research focuses on strategies to reduce the energy consumption of lightweight robots aiming for sustainable production. Firstly, the energy consumption of the lightweight robot UR10e is assessed by a set of experiments. We analyzed the results of the experiments to describe the relationship between the energy consumption and the evaluation parameters, thus paving the way to optimization strategies. Next, we propose four strategies to reduce energy consumption: 1) optimal standby position, 2) optimal robot instruction, 3) optimal motion time, and 4) reduction of dissipative energy. The results show that cobots potentially reduce from 3\% up to 37\% of their energy consumption, depending on the optimization technique. To disseminate the results of our research, we developed an AR game in which the users learn how to energy-efficiently program cobots.