Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high computational cost, but also limited accuracy arising from the approximations of the exchange-correlation functional. Surrogate methods based on machine learning have garnered much attention as a viable alternative to bypass these limitations, especially in the prediction of solid-state band gaps, which motivated this research study. Herein, we construct a random forest regression model for band gaps of double perovskite materials, using a dataset of 1306 band gaps computed with the GLLBSC (Gritsenko, van Leeuwen, van Lenthe, and Baerends solid correlation) functional. Among the 20 physical features employed, we find that the bulk modulus, superconductivity temperature, and cation electronegativity exhibit the highest importance scores, consistent with the physics of the underlying electronic structure. Using the top 10 features, a model accuracy of 85.6% with a root mean square error of 0.64 eV is obtained, comparable to previous studies. Our results are significant in the sense that they attest to the potential of machine learning regressions for the rapid screening of promising candidate functional materials.

Data-driven modeling is an approach in energy systems modeling that has been gaining popularity. In data-driven modeling, machine learning methods such as linear regression, neural networks or decision-tree based methods are being applied. While these methods do not require domain knowledge, they are sensitive to data quality. Therefore, improving data quality in a dataset is beneficial for creating machine learning-based models. The improvement of data quality can be implemented through preprocessing methods. A selected type of preprocessing is feature engineering, which focuses on evaluating and improving the quality of certain features inside the dataset. Feature engineering methods include methods such as feature creation, feature expansion, or feature selection. In this work, a Python framework containing different feature engineering methods is presented. This framework contains different methods for feature creation, expansion and selection; in addition, methods for transforming or filtering data are implemented. The implementation of the framework is based on the Python library scikit-learn. The framework is demonstrated on a case study of a use case from energy demand prediction. A data-driven model is created including selected feature engineering methods. The results show an improvement in prediction accuracy through the engineered features.

Here we bring you the Robot Talk Podcast episodes from November and December, in topics such as artificial intelligence, autonomous systems, renewable energy, medical robotics, social robots, soft robotics, robotic prostheses, self-driving cars, industrial robots, multi-robot systems, robotic grippers, software development, testing and verification, and autonomous mobile robots.

The dynamic expansion architecture is becoming popular in class incremental learning, mainly due to its advantages in alleviating catastrophic forgetting. However, task confusion is not well assessed within this framework, e.g., the discrepancy between classes of different tasks is not well learned (i.e., inter-task confusion, ITC), and certain priority is still given to the latest class batch (i.e., old-new confusion, ONC). We empirically validate the side effects of the two types of confusion. Meanwhile, a novel solution called Task Correlated Incremental Learning (TCIL) is proposed to encourage discriminative and fair feature utilization across tasks. TCIL performs a multi-level knowledge distillation to propagate knowledge learned from old tasks to the new one. It establishes information flow paths at both feature and logit levels, enabling the learning to be aware of old classes. Besides, attention mechanism and classifier re-scoring are applied to generate more fair classification scores. We conduct extensive experiments on CIFAR100 and ImageNet100 datasets. The results demonstrate that TCIL consistently achieves state-of-the-art accuracy. It mitigates both ITC and ONC, while showing advantages in battle with catastrophic forgetting even no rehearsal memory is reserved.

A Digital Twin (DT) is a simulation of a physical system that provides information to make decisions that add economic, social or commercial value. The behaviour of a physical system changes over time, a DT must therefore be continually updated with data from the physical systems to reflect its changing behaviour. For resource-constrained systems, updating a DT is non-trivial because of challenges such as on-board learning and the off-board data transfer. This paper presents a framework for updating data-driven DTs of resource-constrained systems geared towards system health monitoring. The proposed solution consists of: (1) an on-board system running a light-weight DT allowing the prioritisation and parsimonious transfer of data generated by the physical system; and (2) off-board robust updating of the DT and detection of anomalous behaviours. Two case studies are considered using a production gas turbine engine system to demonstrate the digital representation accuracy for real-world, time-varying physical systems.

The monograph summarizes and analyzes the current state of development of computer and mathematical simulation and modeling, the automation of management processes, the use of information technologies in education, the design of information systems and software complexes, the development of computer telecommunication networks and technologies most areas that are united by the term Industry 4.0

The atom & bond features are ranked based on an average score of their influences to the reactivity ratio prediction of trained samples. Each dot represents the impact of the corresponding pair of monomers and copolymer in the training set. Red and blue color indicates the high and low impact on the reactivity ratios, respectively. A positive SHAP value indicates a positive influence on the prediction, and a negative SHAP value indicates a negative influence on the prediction.

Volt/VAR control rules facilitate the autonomous operation of distributed energy resources (DER) to regulate voltage in power distribution grids. According to non-incremental control rules, such as the one mandated by the IEEE Standard 1547, the reactive power setpoint of each DER is computed as a piecewise-linear curve of the local voltage. However, the slopes of such curves are upper-bounded to ensure stability. On the other hand, incremental rules add a memory term into the setpoint update, rendering them universally stable. They can thus attain enhanced steady-state voltage profiles. Optimal rule design (ORD) for incremental rules can be formulated as a bilevel program. We put forth a scalable solution by reformulating ORD as training a deep neural network (DNN). This DNN emulates the Volt/VAR dynamics for incremental rules derived as iterations of proximal gradient descent (PGD). Analytical findings and numerical tests corroborate that the proposed ORD solution can be neatly adapted to single/multi-phase feeders.

$\mathrm{\gamma}$-ray spectroscopy is a quantitative, non-destructive technique that may be utilized for the identification and quantitative isotopic estimation of radionuclides. Traditional methods of isotopic determination have various challenges that contribute to statistical and systematic uncertainties in the estimated isotopics. Furthermore, these methods typically require numerous pre-processing steps, and have only been rigorously tested in laboratory settings with limited shielding. In this work, we examine the application of a number of machine learning based regression algorithms as alternatives to conventional approaches for analyzing $\mathrm{\gamma}$-ray spectroscopy data in the Emergency Response arena. This approach not only eliminates many steps in the analysis procedure, and therefore offers potential to reduce this source of systematic uncertainty, but is also shown to offer comparable performance to conventional approaches in the Emergency Response Application.

Digital engineering transformation is a crucial process for the engineering paradigm shifts in the fourth industrial revolution (4IR), and artificial intelligence (AI) is a critical enabling technology in digital engineering transformation. This article discusses the following research questions: What are the fundamental changes in the 4IR? More specifically, what are the fundamental changes in engineering? What is digital engineering? What are the main uncertainties there? What is trustworthy AI? Why is it important today? What are emerging engineering paradigm shifts in the 4IR? What is the relationship between the data-intensive paradigm and digital engineering transformation? What should we do for digitalization? From investigating the pattern of industrial revolutions, this article argues that ubiquitous machine intelligence (uMI) is the defining power brought by the 4IR. Digitalization is a condition to leverage ubiquitous machine intelligence. Digital engineering transformation towards Industry 4.0 has three essential building blocks: digitalization of engineering, leveraging ubiquitous machine intelligence, and building digital trust and security. The engineering design community at large is facing an excellent opportunity to bring the new capabilities of ubiquitous machine intelligence and trustworthy AI principles, as well as digital trust, together in various engineering systems design to ensure the trustworthiness of systems in Industry 4.0.