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At least 325 records · Page 18

Machine learning surrogates for surface complexation model of uranium sorption to oxides

Abstract The safety assessments of the geological storage of spent nuclear fuel require understanding the underground radionuclide mobility in case of a leakage from multi-barrier canisters. Uranium, the most common radionuclide in non-reprocessed spent nuclear fuels, is immobile in reduced form (U(IV) and highly mobile in an oxidized state (U(VI)). The latter form is considered one of the most dangerous environmental threats in the safety assessments of spent nuclear fuel repositories. The sorption of uranium to mineral surfaces surrounding the repository limits their mobility. We quantify uranium sorption using surface complexation models (SCMs). Unfortunately, numerical SCM solvers often encounter convergence problems due to the complex nature of convoluted equations and correlations between model parameters. This study explored two machine learning surrogates for the 2-pK Triple Layer Model of uranium retention by oxide surfaces if released as U(IV) in the oxidizing conditions: random forest regressor and deep neural networks. Our surrogate models, particularly DNN, accurately reproduce SCM model predictions at a fraction of the computational cost without any convergence issues. The safety assessment of spent fuel repositories, specifically the migration of leaked radioactive waste, will benefit from having ultrafast AI/ML surrogates for the computationally expensive sorption models that can be easily incorporated into larger-scale contaminant migration models. One such model is presented here.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Classifying thermodynamic cloud phase using machine learning models

Vertically resolved thermodynamic cloud-phase classifications are essential for studies of atmospheric cloud and precipitation processes. The Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Thermodynamic Cloud Phase (THERMOCLDPHASE) value-added product (VAP) uses a multi-sensor approach to classify the thermodynamic cloud phase by combining lidar backscatter and depolarization, radar reflectivity, Doppler velocity, spectral width, microwave-radiometer-derived liquid water path, and radiosonde temperature measurements. The measured pixels are classified as ice, snow, mixed phase, liquid (cloud water), drizzle, rain, and liq_driz (liquid+drizzle). We use this product as the ground truth to train three machine learning (ML) models to predict the thermodynamic cloud phase from multi-sensor remote sensing measurements taken at the ARM North Slope of Alaska (NSA) observatory: a random forest (RF), a multi-layer perceptron (MLP), and a convolutional neural network (CNN) with a U-Net architecture. Evaluations against the outputs of the THERMOCLDPHASE VAP with 1 year of data show that the CNN outperforms the other two models, achieving the highest test accuracy, F1 score, and mean intersection over union (IOU). Analysis of ML confidence scores shows that ice, rain, and snow have higher confidence scores, followed by liquid, while mixed, drizzle, and liq_driz have lower scores. Feature importance analysis reveals that the mean Doppler velocity and vertically resolved temperature are the most influential data streams for ML thermodynamic cloud-phase predictions. Lidar measurements exhibit lower feature importance due to rapid signal attenuation caused by the frequent presence of persistent low-level clouds at the NSA site. The ML models' generalization capacity is further evaluated by applying them at another Arctic ARM site in Norway using data taken during the ARM Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) field campaign. The models demonstrated similar performance to that observed at the NSA site. Finally, we evaluate the ML models' response to simulated instrument outages and signal degradation and show that a CNN U-Net model trained with input channel dropouts performs better when input fields are missing.

ARM Aerial Facility↗

Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

The pressing need for novel materials that can serve rising demands in solar cell and optoelectronic technologies makes the nexus of halide perovskites, high-throughput computations, and machine learning, very promising. Ever increasing amounts of data on the structure, fundamental properties, and device performance of halide perovskites provide opportunities for learning chemical rules and design principles that make these materials attractive, and applying them across wide chemical spaces. In this work, we show that impurity properties of halide perovskites computed using density functional theory (DFT) can be combined with machine learning (ML) to deliver predictive models and quick identification of optoelectronically active impurity atoms. Our computation lead to the largest reported dataset of the formation energies and charge transition levels of Pb-site impurities in methylammonium lead halide (MAPbX 3 ) perovskites. Descriptors are defined to uniquely represent any impurity atom in any MAPbX 3 compound and mapped to the computed impurity properties using regression techniques such as Gaussian process regression, neural networks, and random forests. We use the best optimized predictive models to make predictions for hundreds of impurities across 9 MAPbX 3 compounds and create lists of dominating impurities, that is, impurities that can shift the equilibrium Fermi level in the perovskite as determined by native point defects. Finally, this accelerated screening powered by computations and machine learning can guide the identification of problematic impurities that may cause undesired recombination of charge carriers, as well as impurities that can be deliberately introduced to tune the perovskite conductivity and resulting photovoltaic absorption.

36 MATERIALS SCIENCE↗

Developing predictive models for µ opioid receptor binding using machine learning and deep learning techniques

Opioids exert their analgesic effect by binding to the µ opioid receptor (MOR), which initiates a downstream signaling pathway, eventually inhibiting pain transmission in the spinal cord. However, current opioids are addictive, often leading to overdose contributing to the opioid crisis in the United States. Therefore, understanding the structure-activity relationship between MOR and its ligands is essential for predicting MOR binding of chemicals, which could assist in the development of non-addictive or less-addictive opioid analgesics. This study aimed to develop machine learning and deep learning models for predicting MOR binding activity of chemicals. Chemicals with MOR binding activity data were first curated from public databases and the literature. Molecular descriptors of the curated chemicals were calculated using software Mold2. The chemicals were then split into training and external validation datasets. Random forest, k-nearest neighbors, support vector machine, multi-layer perceptron, and long short-term memory models were developed and evaluated using 5-fold cross-validations and external validations, resulting in Matthews correlation coefficients of 0.528–0.654 and 0.408, respectively. Furthermore, prediction confidence and applicability domain analyses highlighted their importance to the models’ applicability. Our results suggest that the developed models could be useful for identifying MOR binders, potentially aiding in the development of non-addictive or less-addictive drugs targeting MOR.

Research & Experimental Medicine↗

Machine Learning for Searching the Dark Energy Survey for Trans-Neptunian Objects

In this paper we investigate how implementing machine learning could improve the efficiency of the search for Trans-Neptunian Objects (TNOs) within Dark Energy Survey (DES) data when used alongside orbit fitting. The discovery of multiple TNOs that appear to show a similarity in their orbital parameters has led to the suggestion that one or more undetected planets, an as yet undiscovered “Planet 9”, may be present in the outer solar system. DES is well placed to detect such a planet and has already been used to discover many other TNOs. Here, we perform tests on eight different supervised machine learning algorithms, using a data set consisting of simulated TNOs buried within real DES noise data. We found that the best performing classifier was the Random Forest which, when optimized, performed well at detecting the rare objects. We achieve an area under the receiver operating characteristic (ROC) curve, (AUC) = 0.996 ± 0.001. After optimizing the decision threshold of the Random Forest, we achieve a recall of 0.96 while maintaining a precision of 0.80. Finally, by using the optimized classifier to pre-select objects, we are able to run the orbit-fitting stage of our detection pipeline five times faster.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Physics-guided machine learning approaches to predict the ideal stability properties of fusion plasmas

One of the biggest challenges to achieve the goal of producing fusion energy in tokamak devices is the necessity of avoiding disruptions of the plasma current due to instabilities. The disruption event characterization and forecasting (DECAF) framework has been developed in this purpose, integrating physics models of many causal events that can lead to a disruption. Two different machine learning approaches are proposed to improve the ideal magnetohydrodynamic (MHD) no-wall limit component of the kinetic stability model included in DECAF. First, a random forest regressor (RFR), was adopted to reproduce the DCON computed change in plasma potential energy without wall effects for a large database of equilibria from the national spherical torus experiment (NSTX). This tree-based method provides an analysis of the importance of each input feature, giving an insight into the underlying physics phenomena. Secondly, a fully-connected neural network has been trained on sets of calculations with the DCON code, to get an improved closed form equation of the no-wall β limit as a function of the relevant plasma parameters indicated by the RFR. The neural network has been guided by physics theory of ideal MHD in its extension outside the domain of the NSTX experimental data. The estimated value has been incorporated into the DECAF kinetic stability model and tested against a set of experimentally stable and unstable discharges. Moreover, the neural network results were used to simulate a real-time stability assessment using only quantities available in real-time. Finally, the portability of the model was investigated, showing encouraging results by testing the NSTX-trained algorithm on the mega ampere spherical tokamak (MAST).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Next-Level Energy Management in Manufacturing: Facility-Level Energy Digital Twin Framework Based on Machine Learning and Automated Data Collection

This research introduces an energy prediction framework at the facility level supported by automated data collection and machine learning models. It investigates whether reducing the prediction time scale allows for applying more complex machine learning techniques and if those techniques improve the prediction accuracy. The primary advantages of this framework lie in its automation of the energy prediction process and its provision of real-time energy data suitable for use in energy dashboards or digital twins. A sitewide dataset was created by combining 15 min energy and daily production data of five shops—assembly, battery, body (electric), body (gas), and paint—from a globally recognized electric vehicle manufacturer. Various machine learning models were evaluated on daily, weekly, and monthly datasets, including, in increasingly complex order: naïve, simple linear regression, net regularized generalized linear regression, principal component regression, k-nearest neighbor, random forest, and Bayesian regularized neural network. Compared to the current state-of-the-art energy consumption prediction for the industrial facility level, this research investigates more complex models and smaller time intervals for higher accuracy. The findings revealed that the more complex monthly models require a minimum of a year and a half of data to operate, while weekly models demand a year of data to achieve improved accuracy. Daily models can operate with only six months of data but exhibit poor performance due to reduced prediction accuracy of production. Key challenges identified include access to reliable, high-quality energy and production data and the initial demand for human labor.

digital twin↗

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Abstract We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks that range in size from 312 to 132k samples and contain data from 10 density functional theory-derived and experimental sources. Tasks include predicting optical, thermal, electronic, thermodynamic, tensile, and elastic properties given a material’s composition and/or crystal structure. The reference algorithm, Automatminer, is a highly-extensible, fully automated ML pipeline for predicting materials properties from materials primitives (such as composition and crystal structure) without user intervention or hyperparameter tuning. We test Automatminer on the Matbench test suite and compare its predictive power with state-of-the-art crystal graph neural networks and a traditional descriptor-based Random Forest model. We find Automatminer achieves the best performance on 8 of 13 tasks in the benchmark. We also show our test suite is capable of exposing predictive advantages of each algorithm—namely, that crystal graph methods appear to outperform traditional machine learning methods given ~10 4 or greater data points. We encourage evaluating materials ML algorithms on the Matbench benchmark and comparing them against the latest version of Automatminer.

36 MATERIALS SCIENCE↗

Metal hydride composition-derived parameters as machine learning features for material design and H 2 storage

Though hydrogen is a promising energy carrier for a green future, many challenges persist. One is the difficulty in engineering storage solutions, with metal hydrides being a leading contender among solid-state strategies. To facilitate efficient searching of candidate materials, ridge regression, simple decision trees, random forest ensembles, and gradient boosting ensembles were employed to predict the energy of formation, with the random forest ensemble resulting in the lowest test set error. First, two public databases, Materials Project and HydPark, were searched for metal hydrides. Feature engineering was performed before the models were developed, resulting in electronegativity, density, atomic density, d-character, f-character, band gap, hydrogen weight fraction, magnetization, temperature, and pressure being retained. The models were then benchmarked by the lowest test error before a random forest ensemble was used to populate entries missing energy of formation. Furthermore, all were then scored by hydrogen storage capacity and energy of formation suitability. Readily available features including several derived from only the chemical formula which were found to be highly predictive. and so are promising for high-throughput screening of arbitrary novel hydride formulations and blends for thermodynamic feasibility.

25 ENERGY STORAGE↗

Line Faults Classification Using Machine Learning on Three Phase Voltages Extracted from Large Dataset of PMU Measurements

An end-to-end supervised learning method is developed to classify transmission line faults in a twoyear field-recorded dataset that includes synchronized measurements of three-phase voltages recorded by 38 Phasor Measurement Units (PMU) sparsely located in in the US Western Grid interconnection. Statistical analysis is performed to extract features from this large dataset to train Support Vector Machine (SVM), Random Forest (RF), and eXtreme Gradient Boosting (XGBoost) classifiers initially. The training further leverages a simulated dataset from a synthetic grid with 12 PMUs to increase the number of faults of types infrequently seen in the field-recorded dataset. Training the classification models with the combined dataset resulted in a classification accuracy of 97.7%. This is a significant improvement over 89.7% to 92.5% accuracy obtained by relying on the field-recorded dataset alone.

47 OTHER INSTRUMENTATION↗

Rapid Spaceborne Mapping of Wildfire Retardant Drops for Active Wildfire Management

Aerial application of fire retardant is a critical tool for managing wildland fire spread. Retardant applications are carefully planned to maximize fire line effectiveness, improve firefighter safety, protect high-value resources and assets, and limit environmental impact. However, topography, wind, visibility, and aircraft orientation can lead to differences between planned drop locations and the actual placement of the retardant. Information on the precise placement and areal extent of the dropped retardant can provide wildland fire managers with key information to (1) adaptively manage event resources, (2) assess the effectiveness of retardant slowing or stopping fire spread, (3) document location in relation to ecologically sensitive areas; and perform or validate cost-accounting for drop services. This study uses Sentinel-2 satellite data and commonly used machine learning classifiers to test an automated approach for detecting and mapping retardant application. We show that a multiclass model (retardant, burned, unburned, and cloud artifact classes) outperforms a single-class retardant model and that image differencing (post-application minus pre-application) outperforms single-image models. Compared to the random forest and support vector machine, the gradient boosting model performed the best with an overall accuracy of 0.88 and an F1 Score of 0.76 for fire retardant, though results were comparable for all three models. Our approach maps the full areal extent of the dropped retardant within minutes of image availability, rather than linear representations currently mapped by aerial GPS surveys. The development of this capability allows for the rapid assessment of retardant effectiveness and documentation of placement in relation to sensitive environments.

54 ENVIRONMENTAL SCIENCES↗

Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions

The adsorption energies for hydrogen, oxygen, and hydroxyl were calculated by means of density functional theory on the lowest energy surface of 24 pure metals and 332 binary intermetallic compounds with stoichiometries AB, A 2 B, and A 3 B taking into account the effect of biaxial elastic strains. This information was used to train two random forest regression models, one for the hydrogen adsorption and another for the oxygen and hydroxyl adsorption, based on 9 descriptors that characterized the geometrical and chemical features of the adsorption site as well as the applied strain. All the descriptors for each compound in the models could be obtained from physico-chemical databases. The random forest models were used to predict the adsorption energy for hydrogen, oxygen, and hydroxyl of ≈2700 binary intermetallic compounds with stoichiometries AB, A 2 B, and A 3 B made of metallic elements, excluding those that were environmentally hazardous, radioactive, or toxic. This information was used to search for potential good catalysts for the HER and ORR from the criteria that their adsorption energy for H and O/OH, respectively, should be close to that of Pt. Further, this investigation shows that the suitably trained machine learning models can predict adsorption energies with an accuracy not far away from density functional theory calculations with minimum computational cost from descriptors that are readily available in physico-chemical databases for any compound. Moreover, the strategy presented in this paper can be easily extended to other compounds and catalytic reactions, and is expected to foster the use of ML methods in catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrating Maximum Entropy Production Theory and Machine Learning to Improve Global Evapotranspiration Modeling

Accurate estimation of terrestrial evapotranspiration (ET) is vital for understanding global water and energy cycles. However, current global ET estimations are not well constrained. This study introduces an integrated framework combining the Maximum Entropy Production (MEP) theory with Random Forest (RF) model to improve global ET estimation. Specifically, in contrast to direct ET estimation by the RF model, the integrated framework (MEP‐RF) trains to predict error of MEP‐simulated ET. MEP‐RF outperforms RF in spatiotemporal extrapolation. Attribution analysis with in situ observations reveals that the inputs of MEP are the most critical variables for the ET process, including net radiation, vegetated area, soil moisture, and surface temperature. We further drive MEP‐RF with global reanalysis and satellite data sets of these four inputs, yielding a global mean terrestrial ET of 548 mm/year, with 77% attributed to transpiration. The global ET increased at a rate of 0.85 mm/year per year during 2003–2021, primarily due to vegetation greening rather than rising temperature, while decreasing soil moisture led to decreasing regional ET. The integrated framework provides a novel approach for the estimation of global ET without the need for hard‐to‐obtain and thus uncertain inputs, such as wind speed, surface roughness, aerodynamic and canopy stomatal resistance. Therefore, MEP‐RF offers an independent method on existing global ET products. It represents a promising physically based approach that can be incorporated into Earth System Models to enhance water and energy cycle simulations.

54 ENVIRONMENTAL SCIENCES↗

Thermodynamic Cloud Phase Classifications Using Machine Learning at NSA and ANX

Vertically resolved thermodynamic cloud phase classifications are essential for studies of atmospheric cloud and precipitation processes. The Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) THERMOCLDPHASE Value-Added Product (VAP) uses a multi-sensor approach to classify thermodynamic cloud phase by combining lidar backscatter and depolarization, radar reflectivity, Doppler velocity, spectral width, microwave radiometer-derived liquid water path, and radiosonde temperature measurements. The measured voxels are classified as ice, snow, mixed-phase, liquid (cloud water), drizzle, rain, and liq_driz (liquid+drizzle). We use this product as the ground truth to train three machine learning (ML) models to predict the thermodynamic cloud phase from multi-sensor remote sensing measurements taken at the ARM North Slope of Alaska (NSA) observatory: a random forest (RF), a multilayer perceptron (MLP), and a convolutional neural network (CNN) with a U-Net architecture. Evaluations against the outputs of the THERMOCLDPHASE VAP with one year of data show that the CNN outperforms the other two models, achieving the highest test accuracy, F1-score, and mean Intersection over Union (IOU). Analysis of ML confidence scores shows ice, rain, and snow have higher confidence scores, followed by liquid, while mixed, drizzle, and liq_driz have lower scores. Feature importance analysis reveals that the mean Doppler velocity and vertically resolved temperature are the most influential datastreams for ML thermodynamic cloud phase predictions. The ML models’ generalization capacity is further evaluated by applying them at another Arctic ARM site in Norway using data taken during the ARM Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) field campaign. Finally, we evaluate the ML models’ response to simulated instrument outages and signal degradation.

54 ENVIRONMENTAL SCIENCES↗

Machine learning in materials research: Developments over the last decade and challenges for the future

The number of studies that apply machine learning (ML) to materials science has been growing at a rate of approximately 1.67 times per year over the past decade. In this review, I examine this growth in various contexts. First, I present an analysis of the most commonly used tools (software, databases, materials science methods, and ML methods) used within papers that apply ML to materials science. The analysis demonstrates that despite the growth of deep learning techniques, the use of classical machine learning is still dominant as a whole. It also demonstrates how new research can effectively build upon past research, particular in the domain of ML models trained on density functional theory calculation data. Next, I present the progression of best scores as a function of time on the matbench materials science benchmark for formation enthalpy prediction. In particular, a dramatic improvement of 7 times reduction in error is obtained when progressing from feature-based methods that use conventional ML (random forest, support vector regression, etc.) to the use of graph neural network techniques. Finally, I provide views on future challenges and opportunities, focusing on data size and complexity, extrapolation, interpretation, access, and relevance.

36 MATERIALS SCIENCE↗

A data-driven framework for predicting machining stability: employing simulated data, operational modal analysis, and enhanced transfer learning

Chatter, a self-excited vibration phenomenon, presents a significant challenge in machining operations, particularly in high-speed milling, where it can degrade tool life, reduce material removal efficiency, and compromise workpiece quality. Addressing this challenge requires a reliable predictive model that can accommodate the complex dynamics of various machining scenarios. This study introduces a novel, data-driven approach to predicting machining stability, leveraging over 140,000 simulated datasets and employing advanced techniques such as operational modal analysis (OMA), enhanced transfer learning (TL), and receptance coupling substructure analysis (RCSA). By integrating these methodologies, the framework effectively classifies and predicts chatter across diverse operational modes, achieving robust and accurate outcomes. Our model utilizes a Random Forest (RF) classifier trained with the comprehensive dataset, which demonstrates substantial improvements in both predictive accuracy and robustness. Specifically, the RF model achieved an accuracy rate of 85%, an area under the curve (AUC) of 0.90, and an F1 score of 0.88, underscoring its capability to adapt to varying machining configurations. These results highlight the framework’s potential to enhance operational efficiency and machining quality by providing reliable chatter predictions across a broad range of machining parameters. In conclusion, this research thus offers a significant advancement in predictive maintenance for machining processes, enabling more stable and efficient manufacturing operations.

42 ENGINEERING↗

Reducing Southern Ocean Shortwave Radiation Errors in the ERA5 Reanalysis with Machine Learning and 25 Years of Surface Observations

Earth system models struggle to simulate clouds and their radiative effects over the Southern Ocean, partly due to a lack of measurements and targeted cloud microphysics knowledge. We have evaluated biases of downwelling shortwave radiation in the ERA5 climate reanalysis using 25 years (1995–2019) of summertime surface measurements, collected on the Research and Supply Vessel (RSV) Aurora Australis, the Research Vessel (R/V) Investigator, and at Macquarie Island. During October–March daylight hours, the ERA5 simulation of SW down exhibited large errors (mean bias = 54 W m -2 , mean absolute error = 82 W m -2 , root-mean-square error = 132 W m -2 , and R 2 = 0.71). To determine whether we could improve these statistics, we bypassed ERA5’s radiative transfer model for SW down with machine learning–based models using a number of ERA5’s gridscale meteorological variables as predictors. These models were trained and tested with the surface measurements of SW down using a 10-fold shuffle split. An extreme gradient boosting (XGBoost) and a random forest–based model setup had the best performance relative to ERA5, both with a near complete reduction of the mean bias error, a decrease in the mean absolute error and root-mean-square error by 25% ± 3%, and an increase in the R 2 value of 5% ± 1% over the 10 splits. Large improvements occurred at higher latitudes and cyclone cold sectors, where ERA5 performed most poorly. We further interpret our methods using Shapley additive explanations. Our results indicate that data-driven techniques could have an important role in simulating surface radiation fluxes and in improving reanalysis products.

54 ENVIRONMENTAL SCIENCES↗

Group structure selection with random forests

Choosing an appropriate group structure for multigroup transport is far from an exact science. For some applications, one blindly uses a group structure developed years ago by forgotten methods. Furthermore, one sometimes uses the same group structure for a variety of problems, even if the group structure was originally developed with a certain application in mind. In this work, we create optimized group structures with simulated annealing for critical assembly test problems and apply a random forest regressor with bagging to choose the best group structure based on parameters of the different test problems. The optimized group structures were generated using a simulated annealing optimizer for several simple, spherical, and unreflected problems. The optimization was performed to minimize a cost function that included fission rate, absorption rate, leakage, and k{sub eff}. A random forest regressor was then trained on a set of International Criticality Safety Benchmark Evaluation Project inputs and used to select one of these six group structures. The trained machine learning model chose the best group structure 65% of the time, and one of the three best 89% of the time. Furthermore, it decreased the L2 error over all test problems by a factor of 25 when compared to the standard Los Alamos 70-group structure. In other words, the model chose group structure that were far more appropriate for the test problems than the traditional LANL group structure. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗