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Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing
Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units–accelerated quantum chemistry in the cloud, artificial intelligence–driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.
Machine Health Verification Process for Laser Powder Bed Fusion
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Adapting Verification and Validation Principles to a Credibility Process for Scientific Machine Learning.
Abstract not provided.
Machine Learning Surrogate Process Models for Efficient Performance Assessment of a Nuclear Waste Repository.
Abstract not provided.
Machine Learning for Processing Ultrasonic Data from Long-Term Monitoring of Concrete with Alkali-Silica Reaction (ASR)
The alkali–silica reaction (ASR) is a phenomenon that leads to material degradation in concrete, resulting in the formation of microcracks and cracks. This deterioration causes a loss of mechanical properties, concrete damage, and even corrosion. To address this issue, ultrasonic nondestructive evaluation can be employed as a technique for long-term monitoring of ASR development and condition assessment of concrete subjected to ASR. However, traditional approaches typically utilize only a few wave parameters, such as wave velocity or amplitude, to characterize ASR-induced concrete damage while disregarding the majority of information present in the ultrasonic signals.
Adapting Verification and Validation Principles to a Credibility Process for Scientific Machine Learning.
Abstract not provided.
Machine Health Verification Process for Laser Powder Bed Fusion
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Machine Learning Surrogate Process Models for Efficient Performance Assessment of a Nuclear Waste Repository.
Abstract not provided.
Machine Learning Surrogate Process Models for Efficient Performance Assessment of a Nuclear Waste Repository.
Abstract not provided.
Physics-guided logistic classification for tool life modeling and process parameter optimization in machining
This paper describes a physics-guided logistic classification method for tool life modeling and process parameter optimization in machining. Tool life is modeled using a classification method since the exact tool life cannot be measured in a typical production environment where tool wear can only be directly measured when the tool is replaced. Here, in this study, laboratory tool wear experiments are used to simulate tool wear data normally collected during part production. Two states are defined: tool not worn (class 0) and tool worn (class 1). The non-linear reduction in tool life with cutting speed is modeled by applying a logarithmic transformation to the inputs for the logistic classification model. A method for interpretability of the logistic model coefficients is provided by comparison with the empirical Taylor tool life model. The method is validated using tool wear experiments for milling. Results show that the physics-guided logistic classification method can predict tool life using limited datasets. A method for pre-process optimization of machining parameters using a probabilistic machining cost model is presented. The proposed method offers a robust and practical approach to tool life modeling and process parameter optimization in a production environment.
Process-Based Climate Model Development Harnessing Machine Learning: II. Model Calibration From Single Column to Global
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Special Issue: Geostatistics and Machine Learning
Abstract Recent years have seen a steady growth in the number of papers that apply machine learning methods to problems in the earth sciences. Although they have different origins, machine learning and geostatistics share concepts and methods. For example, the kriging formalism can be cast in the machine learning framework of Gaussian process regression. Machine learning, with its focus on algorithms and ability to seek, identify, and exploit hidden structures in big data sets, is providing new tools for exploration and prediction in the earth sciences. Geostatistics, on the other hand, offers interpretable models of spatial (and spatiotemporal) dependence. This special issue on Geostatistics and Machine Learning aims to investigate applications of machine learning methods as well as hybrid approaches combining machine learning and geostatistics which advance our understanding and predictive ability of spatial processes.
Wireless signal monitoring and analysis, and related methods, systems, and devices
Wireless signal classifiers and systems that incorporate the same may include an energy-based detector configured to analyze an entire set of measurements and generate a first signal classification result, a cyclostationary-based detector configured to analyze less than the entire set of measurements and generate a second signal classification result; and a classification merger configured to merge the first signal classification result and the second signal classification result. Ensemble wireless signal classification and systems and devices the incorporate the same are disclosed. Some ensemble wireless signal classification may include energy-based classification processes and machine learning-based classification processes. In some embodiments, incremental machine learning techniques may be incorporated to add new machine learning-based classifiers to a system or update existing machine learning-based classifiers.
Quantum advantage for differential equation analysis
Quantum algorithms for differential equation solving, data processing, and machine learning potentially offer an exponential speedup over all known classical algorithms. However, there also exist obstacles to obtaining this potential speedup in useful problem instances. The essential obstacle for quantum differential equation solving is that outputting useful information may require difficult postprocessing, and the essential obstacle for quantum data processing and machine learning is that inputting the data is a difficult task just by itself. In this study, we demonstrate that, when combined, these difficulties solve one another. We show how the output of quantum differential equation solving can serve as the input for quantum data processing and machine learning, allowing dynamical analysis in terms of principal components, power spectra, and wavelet decompositions. To illustrate this, we consider continuous-time Markov processes on epidemiological and social networks. These quantum algorithms provide an exponential advantage over existing classical Monte Carlo methods.
Transitioning from Simulation to Reality: Applying Chatter Detection Models to Real-World Machining Data
Chatter, a self-excited vibration phenomenon, is a critical challenge in high-speed machining operations, affecting tool life, product surface quality, and overall process efficiency. While machine learning models trained on simulated data have shown promise in detecting chatter, their real-world applicability remains uncertain due to discrepancies between simulated and actual machining environments. The primary goal of this study is to bridge the gap between simulation-based machine learning models and real-world applications by developing and validating a Random Forest-based chatter detection system. This research focuses on improving manufacturing efficiency through reliable chatter detection by integrating Operational Modal Analysis (OMA), Receptance Coupling Substructure Analysis (RCSA), and Transfer Learning (TL). The study applies a Random Forest classification model trained on over 140,000 simulated machining datasets, incorporating techniques like Operational Modal Analysis (OMA), Receptance Coupling Substructure Analysis (RCSA), and Transfer Learning (TL) to adapt the model for real-world operational data. The model is validated against 1600 real-world machining datasets, achieving an accuracy of 86.1%, with strong precision and recall scores. The results demonstrate the model’s robustness and potential for practical implementation in industrial settings, highlighting challenges such as sensor noise and variability in machining conditions. This work advances the use of predictive analytics in machining processes, offering a data-driven solution to improve manufacturing efficiency through more reliable chatter detection.
Process‐Oriented Calibration of a Turbulence Scheme in the DOE's Global Storm‐Resolving Model Using Machine Learning
A process‐oriented calibration framework is developed for the Simplified Higher‐Order Closure (SHOC) turbulence scheme in DOE's Simple Cloud Resolving E3SM Atmospheric Model (SCREAM). This framework leverages machine learning surrogates and observational constraints to efficiently calibrate SHOC adjustable parameters across two convective regimes: clear‐sky dry convective boundary layer and fair‐weather shallow cumulus clouds from ARM observations. We use perturbed‐parameter ensembles of a doubly periodic version of SCREAM to train surrogates and apply Markov Chain Monte Carlo sampling guided by cost functions based on benchmarking large‐eddy simulations and observations to identify optimized parameter sets that perform well in both regimes. The calibrated SHOC parameters substantially improve boundary‐layer turbulence and cloud boundaries, and modeled cloud fraction and radiative effects align better with observations than the default. These results demonstrate that combining multiple process‐specific convective regimes with machine‐learning surrogates can reduce parametric uncertainties and yield a model more faithful to cloud–turbulence interactions.
Prediction of Silicon Content in a Blast Furnace via Machine Learning: A Comprehensive Processing and Modeling Pipeline
Silicon content plays an important role in determining the operational efficiency of blast furnaces (BFs) and their downstream processes in integrated steelmaking; however, existing sampling methods and first-principles models are somewhat limited in their capability and flexibility. Current data-based prediction models primarily rely on a limited set of manually selected furnace parameters. Additionally, different BFs present a diverse set of operating parameters and state variables that are known to directly influence the hot metal’s silicon content, such as fuel injection, blast temperature, and raw material charge composition, among other process variables that have their own impacts. The expansiveness of the parameter set adds complexity to parameter selection and processing. This highlights the need for a comprehensive methodology to integrate and select from all relevant parameters for accurate silicon content prediction. Providing accurate silicon content predictions would enable operators to adjust furnace conditions dynamically, improving safety and reducing economic risk. To address these issues, a two-stage approach is proposed. First, a generalized data processing scheme is proposed to accommodate diverse furnace parameters. Second, a robust modeling pipeline is used to establish a machine learning (ML) model capable of predicting hot metal silicon content with reasonable accuracy. The method employed herein predicted the average Si content of the upcoming furnace cast with an accuracy of 91% among 200 target predictions for a specific furnace provisioned by the XGBoost model. This prediction is achieved using only the past shift’s operating conditions, which should be available in real time. This performance provides a strong baseline for the modeling approach with potential for further improvement through provision of real-time features.