Perspective: driving electric vehicle battery design with atomistic modeling

Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory (DFT) and other quantum mechanics-based computational simulation techniques have been successful at delivering a detailed understanding of the atomic and electronic structure of crystalline semiconductors. Unfortunately, the complex structure of disordered semiconductors sets the time and length scales required for DFT simulation of these materials out of reach. In recent years, machine learning (ML) approaches to atomistic modeling have been developed that provide an accurate approximation of the DFT potential energy surface for a small fraction of the computational time. These ML approaches have now reached maturity and are starting to deliver the first conclusive insights into some of the missing details surrounding the intricate atomic structure of disordered semiconductors. In this Topical Review we give a brief introduction to ML atomistic modeling and its application to amorphous semiconductors. We then take a look at how ML simulations have been used to improve our current understanding of the atomic structure of a-C and a-Si.

Background: Adolescent depression is highly prevalent in low- and middle-income countries (LMICs). Identifying top key risk factors is necessary to inform effective prevention program design. Machine learning (ML) offers a powerful approach to analyze complex multidomain of data to identify the most relevant predictors and estimate risks for mental health problems. This paper applies ML to study risks for adolescent depression to enhance adolescent depression prevention efforts in LMICs. Methods: Six ML approaches (e.g., Explainable Boosting Machine, random forests, and XGBoost) were applied to study the risks of depression. Data were drawn from a digital health intervention study conducted in Kenya (year 2024–2025, n = 269). Multiple domains of childhood and adolescent adversity and stress experiences were used to predict adolescent depression (using PHQ9-A). Findings: We found that ML was a valuable approach in the early identification of adolescents at risk for depression. Among the six ML approaches applied, the random forest approach outperformed other ML approaches, especially when multiple domains of risks were included. We also found that childhood adversity or home adversity alone were not strong predictors for depression. Adding adolescent stress experiences and community school adversity experiences significantly improves the accuracy and predictability of depression. Using the top-15 and top-20 ranking factors, we achieved 74.8% and 75.1% accuracy in depression prediction, which was similar to the accuracy when all 49 adverse/stress factors were included in the predictive model (78.3%). Conclusions: Innovative ML and modern predictive modeling approaches have the potential to transform modern preventive mental health care by better utilizing multidomain data to identify individuals at risk for developing depression early and identify top risk factors (for targeted individuals and/or populations). Findings from ML can inform tailored intervention design to better mitigate risks in order to prevent depression problem development. They can also inform the better utilization of resources to target high-need cases and key determinants, which is particularly useful for LMICs and low-resource settings. This paper illustrates an example of how to move toward this direction. Future research is needed to validate the approach.

BackgroundThe prediction of biogeographical patterns from a large number of driving factors with complex interactions, correlations and non-linear dependences require advanced analytical methods and modeling tools. This study compares different statistical and machine learning-based models for predicting fungal productivity biogeographical patterns as a case study for the thorough assessment of the performance of alternative modeling approaches to provide accurate and ecologically-consistent predictions.MethodsWe evaluated and compared the performance of two statistical modeling techniques, namely, generalized linear mixed models and geographically weighted regression, and four techniques based on different machine learning algorithms, namely, random forest, extreme gradient boosting, support vector machine and artificial neural network to predict fungal productivity. Model evaluation was conducted using a systematic methodology combining random, spatial and environmental blocking together with the assessment of the ecological consistency of spatially-explicit model predictions according to scientific knowledge.ResultsFungal productivity predictions were sensitive to the modeling approach and the number of predictors used. Moreover, the importance assigned to different predictors varied between machine learning modeling approaches. Decision tree-based models increased prediction accuracy by more than 10% compared to other machine learning approaches, and by more than 20% compared to statistical models, and resulted in higher ecological consistence of the predicted biogeographical patterns of fungal productivity.ConclusionsDecision tree-based models were the best approach for prediction both in sampling-like environments as well as in extrapolation beyond the spatial and climatic range of the modeling data. In this study, we show that proper variable selection is crucial to create robust models for extrapolation in biophysically differentiated areas. This allows for reducing the dimensions of the ecosystem space described by the predictors of the models, resulting in higher similarity between the modeling data and the environmental conditions over the whole study area. When dealing with spatial-temporal data in the analysis of biogeographical patterns, environmental blocking is postulated as a highly informative technique to be used in cross-validation to assess the prediction error over larger scales.

Optimized machine learning approaches for identifying vertical temperature gradient on ballastless track in natural environments

Classification and prediction tasks are common in health research. With the increasing availability of vast health data repositories (e.g. electronic medical record databases) and advances in computing power, traditional statistical approaches are being augmented or replaced with machine learning (ML) approaches to classify and predict health outcomes. ML describes the automated process of identifying ("learning") patterns in data to perform tasks. Developing an ML model includes selecting between many ML models (e.g. decision trees, support vector machines, neural networks); model specifications such as hyperparameter tuning; and evaluation of model performance. This process is conducted repeatedly to find the model and corresponding specifications that optimize some measure of model performance. ML models can make more accurate classifications and predictions than their statistical counterparts and confer greater flexibility when modelling unstructured data or interactions between covariates; however, many ML models require larger sample sizes to achieve good classification or predictive performance and have been criticized as "black box" for their poor transparency and interpretability. ML holds potential in family medicine for risk profiling of patients' disease risk and clinical decision support to present additional information at times of uncertainty or high demand. In the future, ML approaches are positioned to become commonplace in family medicine. As such, it is important to understand the objectives that can be addressed using ML approaches and the associated techniques and limitations. This article provides a brief introduction into the use of ML approaches for classification and prediction tasks in family medicine.

Performance optimization of wireless networks is typically complicated because of high computational complexity and dynamic channel conditions. Considering a specific case, the recent introduction of intelligent reflecting surface (IRS) can reshape the wireless channels by controlling the scattering elements' phase shifts, namely, passive beamforming. However, due to the large size of scattering elements, the IRS's beamforming optimization becomes intractable. In this article, we focus on machine learning (ML) approaches for complex optimization problems in wireless networks. ML approaches can provide flexibility and robustness against uncertain and dynamic systems. However, practical challenges still remain due to slow convergence in offline training or online learning. This motivated us to design a novel optimization-driven ML framework that exploits the efficiency of model-based optimization and the robustness of model-free ML approaches. Splitting the control variables into two parts allows one part to be updated by the outer loop ML approach while the other part is solved by the inner loop optimization. The case study in IRS-assisted wireless networks confirms that the optimization-driven ML framework can improve learning efficiency and the reward performance significantly compared to conventional model-free ML approaches.

Development of advanced nickel/metal hydride batteries for electric and hybrid vehicles

Chemical heuristics have been fundamental to the advancement of chemistry and materials science. These heuristics are typically established by scientists using knowledge and creativity to extract patterns from limited datasets. Machine learning offers opportunities to perfect this approach using computers and larger datasets. Here, we discuss the relationships between traditional heuristics and machine learning approaches. We show how traditional rules can be challenged by large-scale statistical assessment and how traditional concepts commonly used as features are feeding the machine learning techniques. We stress the waste involved in relearning chemical rules and the challenges in terms of data size requirements for purely data-driven approaches. Our view is that heuristic and machine learning approaches are at their best when they work together.

Automotive Original Equipment Manufacturers (OEMs) require varying levels of functionalities and model details at different phases of the electric vehicles (EV) development process, with a trade-off between accuracy and execution time. This article proposes a scalable modelling approach depending on the multi-objective targets between model functionalities, accuracy and execution time. In this article, four different fidelity levels of modelling approaches are described based on the model functionalities, accuracy and execution time. The highest error observed between the low fidelity (LoFi) map-based model and the high fidelity (HiFi) physics-based model is 5.04%; while, the simulation time of the LoFi model is ~10 4 times faster than corresponding one of the HiFi model. A detailed comparison of all characteristics between multi-fidelity models is demonstrated in this paper. Furthermore, a dSPACE SCALEXIO Hardware-in-the-Loop (HiL) testbench, equipped with a minimal latency of 18 μ sec, is used for real-time (RT) model implementation of the EV's HV DC/DC converter. The performance of the entire HiL setup is compared with the Model-in-the-Loop (MiL) setup and the highest RMSE is limited to 0.54 among the HiL and MiL results. Moreover, the accuracy (95.7%) of the passive component loss estimation is verified through the Finite Element Method (FEM) software model. Finally, the experimental results of a full-scale 30-kW SiC DC/DC converter prototype are presented to validate the accuracy and correlation between multi-fidelity models. It has been observed that the efficiency deviation between the hardware prototype and multi-fidelity models is less than 1.25% at full load. Furthermore, the SiC Interleaved Bidirectional Converter (IBC) prototype achieves a high efficiency of 98.4% at rated load condition.

Combining mechanistic modeling with machine learning to study multiscale biological processes Biological and physiological processes occur across a broad spatiotemporal range, with processes at one level of scale (e.g., gene expression inside single cells) affecting processes at other levels of scale (e.g., coordinated migration of endothelial cells during angiogenesis and tumor growth). Deducing the cause-and-effect relationships that link biological and physiological mechanisms across scales is a major challenge that both machine learning (ML) and mechanistic modeling approaches seek to address. Mechanistic models are particularly well-suited for simulating and/or computing how abstracted, intersecting biological processes give rise to changes over time. Data-driven/machine learning (ML) approaches, such as neural networks and clustering algorithms, on the other hand, integrate massive amounts of data to identify patterns, trends, and correlations in the data. Both methodologies can be used to generate novel insights and testable hypotheses, though the means for doing so differ depending on the modeling approach. Emerging computational strategies are combining mechanistic modeling and ML in ways that capitalize on their unique attributes and compensate for the deficiencies of the other. As discussed in this Research Topic, the resulting synergy created by merging these methods more comprehensively and efficiently leverages large-scale data sets to produce new insights about what biological processes connect across spatial and temporal scales and how they intersect to drive changes in cells, tissues, and organs. Sivakumar et al. provide foundational context for the integration of mechanistic and ML models, focusing on a particular class of the former (namely, agent-based models [ABM]). The authors introduce and explain key concepts, strengths, and limitations of both classes of models, and particularly highlight applications to spatial modeling of biological processes. They note the difficulties inherent in assessing ML models and discuss multiple applications of ML in the context of ABM (e.g., defining and determining agent rules, parameter estimation/model calibration, and reducing the computational cost of ABM). Erdem and Birtwistle present another use case for integrating ML and mechanistic modeling, this time in the context of mining 'omics data to define causal interactions and then integrate these inferences into a mechanistic model. The MEMMAL (MEchanistic

Efficient fertilizer application is vital for enhancing maize production and profitability in Sub-Saharan Africa, where soil fertility varies widely across regions. This study aimed to develop a machine learning approach for generating site-specific fertilizer recommendations for maize production in Ghana and to evaluate its performance against conventional and semi-mechanistic approaches. A random forest machine learning model was trained on 482 maize yield experiments, consisting of 3136 yield observations collected from 1991 to 2020, to predict maize yield response to different fertilizer rates. The model incorporated multiple explanatory variables, including soil properties, climate conditions, and management practices, to generate fertilizer response curves from which fertilizer recommendations were derived for 14 sites across three agro-ecological zones in Ghana where field validation experiments were conducted. On these sites, the recommendations were compared with recommendations derived from the Quantitative Evaluation of the Fertility of Tropical Soils (QUEFTS), Conventional Fertilizer Dose Response (CFDR), and Updated Conventional Fertilizer Dose Response (UCFDR) approaches and validated through field experiments. The machine learning approach generally recommended lower rates of phosphorus and potassium than the other approaches, while nitrogen recommendations were comparable. In the Guinea Savanna zone, the recommendations from the machine learning approach outperformed those from the other approaches, producing higher mean yields for three out of the four sites in the zone. In the Forest-Savanna Transition (FST) zone, the machine learning model recommendations led to higher mean yields at four sites, while the approaches based on QUEFTS and UCFDR performed best at two other sites. In the Semi-deciduous Forest zone, the recommendations of the QUEFTS approach resulted in the highest mean yields at three sites, and CFDR at one site. Despite high input prices during the period of experimentation, the machine learning approach-based recommendations demonstrated higher net profit margins in the FST zone, suggesting cost-effectiveness in this zone. These findings indicate that site-specific fertilizer recommendations are more efficient than blanket recommendations and that machine learning approaches offer a promising and innovative approach for generating cost-effective, site-specific fertilizer recommendations in tropical climates. • ML and QUEFTS approaches provided site-specific fertilizer recommendations. • ML and QUEFTS outperformed conventional fertilizer recommendation approaches. • CFDR and UCFDR were constrained by generalized, non-site-specific recommendations. • Machine learning supports sustainable fertilizer use.

Machine learning simulation of one-dimensional deterministic water wave propagation

A machine learning approach for hierarchical classification of software requirements

Passive non-invasive sensing signals from wearable devices and smartphones are typically collected continuously without user input. This passive and continuous data collection makes these signals suitable for moment-by-moment monitoring of health-related outcomes, disease diagnosis, and prediction modeling. A growing number of studies have utilized machine learning (ML) approaches to predict and analyze health indicators and diseases using passive non-invasive signals collected via wearable devices and smartphones. This systematic review identified peer-reviewed journal articles utilizing ML approaches for digital phenotyping and measuring digital biomarkers to analyze, screen, identify, and/or predict health-related outcomes using passive non-invasive signals collected from wearable devices or smartphones. PubMed, PubMed with Mesh, Web of Science, Scopus, and IEEE Xplore were searched for peer-reviewed journal articles published up to June 2024, identifying 66 papers. We reviewed the study populations used for data collection, data acquisition details, signal types, data preparation steps, ML approaches used, digital phenotypes and digital biomarkers, and health outcomes and diseases predicted using these ML techniques. Our findings highlight the promising potential for objective tracking of health outcomes and diseases using passive non-invasive signals collected from wearable devices and smartphones with ML approaches for characterization and prediction of a range of health outcomes and diseases, such as stress, seizure, fatigue, depression, and Parkinson’s disease. Future studies should focus on improving the quality of collected data, addressing missing data challenges, providing better documentation on study participants, and sharing the source code of the implemented methods and algorithms, along with their datasets and methods, for reproducibility purposes.

Electric vehicles (EVs) are a promising zero‐emission technology in the automobile industry, but they face several challenges in terms of performance, reliability, and safety. Batteries are the heart of the EV system which helps to run the vehicle with reliability. Batteries during the process of running undergo various changes that need to be addressed. On the other hand, real‐time data analysis and online access to information are necessary conditions in the modern world. Machine learning and deep learning algorithms mimic humans by focusing on statistical data and algorithms on a real‐time basis. Therefore, in today’s research, machine learning and deep learning algorithms are used in EV technologies to obtain a more efficient and capable system. The battery management system (BMS) is the main part that is often in need of data processing of battery parameters and diagnosis of the problem. This paper explores the comprehensive literature review on machine learning and deep learning approaches for BMS in EVs. The state of charge (SOC) estimation, charge equalization and cell balancing, fault detection and diagnosis, and thermal management systems using various combined machine learning and deep learning techniques are discussed. By synthesizing insights from various studies, this article presents improved parameters and valuable inferences. This article aims to highlight the pivotal role of artificial intelligence (AI) and deep learning in improving the functionality of the BMS, ultimately contributing to the performance and longevity of EVs.