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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Strong correlation between stress drop and peak ground acceleration for recent M1–4 earthquakes in the San Francisco Bay Area

Theoretical and observational studies suggest that between-event variability in the median ground motions of larger ( M≥5 ) earthquakes is controlled primarily by the dynamic properties of the earthquake source, such as Brune-type stress drop. Analogous results remain equivocal for smaller events due to the lack of comprehensive and overlapping ground-motion and source-parameter datasets in this regime. Here in this paper, we investigate the relationship between peak ground acceleration (PGA) and dynamic stress drop for a new dataset of 5297 earthquakes that occurred in the San Francisco Bay area from 2002 through 2016. For each event, we measure PGA on horizontal-component channels of stations within 100 km and estimate stress drop from P-wave spectra recorded on vertical-component channels of the same stations. We then develop a nonparametric ground-motion prediction equation (GMPE) applicable for the moderate (M 1–4) earthquakes in our study region, using a mixed-effects generalization of the Random Forest algorithm. We use the Random Forest GMPE to model the joint influence of magnitude, distance, and near-site effects on observed PGA. We observe a strong correlation between dynamic stress drop and the residual PGA of each event, with the events with higher-than-expected PGA associated with higher values of stress drop. The strength of this correlation increases as a function of magnitude but remains significant even for smaller magnitude events with corner frequencies that approach the observable bandwidth of the acceleration records. Mainshock events are characterized by systematically higher stress drop and PGA than aftershocks of equivalent magnitude. Coherent local variations in the distribution of dynamic stress drop provide observational constraints to support the future development of nonergodic GMPEs that account for variations in median stress drop at different source locations.

58 GEOSCIENCES↗
DOE OSTI2024

Learning From User Behavior: A Survey-Assist Algorithm for Longitudinal Mobility Data Collection

GPS-based travel surveys are widely used in mobility studies to gather crucial qualitative data, like purpose, transportation mode and replaced mode. However, survey response still poses a burden to users, especially in long-term mobility studies, leading to response fatigue. We explore a survey-assist strategy to ease this burden by a novel, user-level modeling approach that leverages past responses from each user to predict responses for new trips, without relying on external data sources like GIS data. We investigate three main algorithms for predicting responses: (i) clustering trips and extrapolating responses for similar trips, (ii) using random forest classification, and (iii) clustering that uses a hybrid algorithm to determine spatial structure, which is then fed as input to a classic random forest classifier. The clustering approach can flexibly predict responses for even complex qualitative survey questions; it achieved F-scores of 65%. The random forest pipeline uses architecture that restricts it to predicting three predetermined survey questions: trip purpose, mode, and replaced mode. However, it achieved F-scores of 78%. While the survey-assist approach has been implemented by several proprietary systems, to our knowledge, this is the first exploration in the academic literature. It follows that this is also the first rigorous evaluation of multiple algorithms that can implement the approach. The evaluation uses a large scale, publicly available, longitudinal dataset consisting of ~ 92k trips from 235 users over a period of roughly one and a half years. With this approach, travel surveys can be pre-filled with the predicted responses for each trip, thus streamlining the survey process for users. Combined with an active learning system that requests user input on low-confidence predictions, models can be updated and improved over time to better support the long-term collection of longitudinal qualitative data.

clustering↗
DOE OSTI2023

Machine learning assisted phase and size-controlled synthesis of iron oxide particles

Synthesis of iron oxides with specific phases and particle sizes is a crucial challenge in various fields, including materials science, energy storage, biomedical applications, environmental science, and earth science. However, despite significant advances in this area, much of the current palette of particle outcomes has been based on time-consuming trial-and-error exploration of synthesis conditions. The present study was designed to explore a very different approach to 1) predict the outcome of synthesis from specified reaction parameters based on using machine learning (ML) techniques, and 2) correlate sets of parameters to obtain products with desired outcomes by a newly designed recommendation algorithm. To achieve this, four ML algorithms were tested, namely random forest, logistic regression, support vector machine, and k-nearest neighbor. Among the models, random forest outperformed the others, attaining 96% and 81% accuracy when predicting the phase and size of iron oxide particles in the test dataset. Surprisingly, the permutation feature importance analysis revealed that volume, which may strongly relate to pressure, was one of the important features, along with precursor concentration, pH, temperature, and time, influencing the phase and size of iron oxide particles during synthesis. To verify the robustness of the random forest models, prediction and experimental results were compared based on 24 randomly generated methods in additive and non-additive systems not included in the datasets. The predictions of product phase and particle size from the models agreed well with the experimental results. Furthermore, a searching and ranking algorithm was developed to recommend potential synthesis parameters for obtaining iron oxide products with the desired phase and particle size from previous studies in the dataset. Furthermore, this study lays the foundation for a closed-loop approach in materials synthesis and preparation, beginning with suggesting potential reaction parameters from the dataset and predicting potential outcomes, followed by conducting experiments and analyses, and ultimately enriching the dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Accuracy of predictions made by machine learned models for biocrude yields obtained from hydrothermal liquefaction of organic wastes

Hydrothermal liquefaction (HTL) has potential for converting abundant wet organic wastes into renewable fuels. Because HTL consists of a complex reaction network, deterministic, physics-based prediction of its biocrude yield is prohibitively difficult. Data-driven methods provide an alternative to the physics-based approach; however, rigorous testing must be performed to ensure the accuracy of predictions made by data-driven methods. To this end, a data set was assembled consisting of 570 data points appearing in the open literature. The data set was divided into training, validation, and test sub-sets and used for evaluating different machine learning regression approaches to predict biocrude yield. Among the tested algorithms, Random Forest and eXtreme Gradient Boosting (XGBoost) predicted biocrude yields in a test set that had not been used for training with the greatest accuracy, with root mean square errors (RMSE) of 8.34 and 8.57, respectively. Further refinement of the Random Forest model reduced its RMSE to 8.07. In comparison, predictions of a series of literature models resulted in RMSE ranging from 9.16 in the most accurate case to 27.6 in the least accurate; most literature models yielded RMSE values > 10. Using biocrude yield predictions from the most accurate Random Forest model and a probabilistic economic analysis found that the model accuracy is sufficient to prioritize allocation of resources based on projected minimum fuel selling price. In our report the models and analysis represent a major advance in the ability to use readily available data to predict biocrude yields on new feedstocks that have not previously been studied.

42 ENGINEERING↗
NASA NTRS2026

Benchmarking Bayesian Optimization Frameworks and Acquisition Strategies for Materials Discovery and Autonomous Laboratories

Bayesian optimization (BO) can accelerate materials discovery by guiding expensive experiments toward the most promising processing conditions. We systematically compare five BO surrogate and framework combinations (Gaussian processes in Ax, Gaussian processes and Monte-Carlo neural networks in BayBE, random forests in Lolopy, and tree-structured Parzen (TPE) estimators in Hyperopt) on three benchmarks that mimic common materials design tasks (a discrete solid-electrolyte composition space, a hybrid discrete/continuous laminate-composite design problem solved with micromechanics modeling, and the continuous Ishigami analytic function which is a standard optimization benchmark). Each BO surrogate is paired with posterior mean, probability of improvement, and expected improvement acquisition functions and run for 100 trials from randomized initial samples with uniform random search providing a control. Across five random seeds per setting, BayBE’s Gaussian-process surrogate with expected improvement consistently reached ≥95 % of the known optimum in the fewest evaluations, while Lolopy’s random forest matched or exceeded GP performance on purely categorical or mixed spaces at a higher computational cost. Posterior mean alone often stagnated at local optima, underscoring the need for exploration, whereas probability and expected improvement balanced exploration and exploitation leading to better optimization in fewer trials. Execution times ranged from milliseconds for TPE to minutes for neural-network and random-forest surrogates. These results establish baseline expectations for BO in automated materials laboratories and highlight expected improvement with Gaussian processes as a reliable first choice, with random forests offering a strong alternative when categorical variables dominate. The benchmark suite and code are released to facilitate future surrogate, acquisition, and constraint-handling research in data-driven materials optimization.

Bayesian optimization↗
DOE OSTI2016

Nonlocal atlas-guided multi-channel forest learning for human brain labeling

Purpose: It is important for many quantitative brain studies to label meaningful anatomical regions in MR brain images. However, due to high complexity of brain structures and ambiguous boundaries between different anatomical regions, the anatomical labeling of MR brain images is still quite a challenging task. In many existing label fusion methods, appearance information is widely used. However, since local anatomy in the human brain is often complex, the appearance information alone is limited in characterizing each image point, especially for identifying the same anatomical structure across different subjects. Recent progress in computer vision suggests that the context features can be very useful in identifying an object from a complex scene. In light of this, the authors propose a novel learning-based label fusion method by using both low-level appearance features (computed from the target image) and high-level context features (computed from warped atlases or tentative labeling maps of the target image). Methods: In particular, the authors employ a multi-channel random forest to learn the nonlinear relationship between these hybrid features and target labels (i.e., corresponding to certain anatomical structures). Specifically, at each of the iterations, the random forest will output tentative labeling maps of the target image, from which the authors compute spatial label context features and then use in combination with original appearance features of the target image to refine the labeling. Moreover, to accommodate the high inter-subject variations, the authors further extend their learning-based label fusion to a multi-atlas scenario, i.e., they train a random forest for each atlas and then obtain the final labeling result according to the consensus of results from all atlases. Results: The authors have comprehensively evaluated their method on both public LONI-LBPA40 and IXI datasets. To quantitatively evaluate the labeling accuracy, the authors use the dice similarity coefficient to measure the overlap degree. Their method achieves average overlaps of 82.56% on 54 regions of interest (ROIs) and 79.78% on 80 ROIs, respectively, which significantly outperform the baseline method (random forests), with the average overlaps of 72.48% on 54 ROIs and 72.09% on 80 ROIs, respectively. Conclusions: The proposed methods have achieved the highest labeling accuracy, compared to several state-of-the-art methods in the literature.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

Statistical-learning strategies generate only modestly performing predictive models for urinary symptoms following external beam radiotherapy of the prostate: A comparison of conventional and machine-learning methods

Purpose: Given the paucity of available data concerning radiotherapy-induced urinary toxicity, it is important to ensure derivation of the most robust models with superior predictive performance. This work explores multiple statistical-learning strategies for prediction of urinary symptoms following external beam radiotherapy of the prostate. Methods: The performance of logistic regression, elastic-net, support-vector machine, random forest, neural network, and multivariate adaptive regression splines (MARS) to predict urinary symptoms was analyzed using data from 754 participants accrued by TROG03.04-RADAR. Predictive features included dose-surface data, comorbidities, and medication-intake. Four symptoms were analyzed: dysuria, haematuria, incontinence, and frequency, each with three definitions (grade ≥ 1, grade ≥ 2 and longitudinal) with event rate between 2.3% and 76.1%. Repeated cross-validations producing matched models were implemented. A synthetic minority oversampling technique was utilized in endpoints with rare events. Parameter optimization was performed on the training data. Area under the receiver operating characteristic curve (AUROC) was used to compare performance using sample size to detect differences of ≥0.05 at the 95% confidence level. Results: Logistic regression, elastic-net, random forest, MARS, and support-vector machine were the highest-performing statistical-learning strategies in 3, 3, 3, 2, and 1 endpoints, respectively. Logistic regression, MARS, elastic-net, random forest, neural network, and support-vector machine were the best, or were not significantly worse than the best, in 7, 7, 5, 5, 3, and 1 endpoints. The best-performing statistical model was for dysuria grade ≥ 1 with AUROC ± standard deviation of 0.649 ± 0.074 using MARS. For longitudinal frequency and dysuria grade ≥ 1, all strategies produced AUROC>0.6 while all haematuria endpoints and longitudinal incontinence models produced AUROC<0.6. Conclusions: Logistic regression and MARS were most likely to be the best-performing strategy for the prediction of urinary symptoms with elastic-net and random forest producing competitive results. The predictive power of the models was modest and endpoint-dependent. New features, including spatial dose maps, may be necessary to achieve better models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Wind power curve modeling in complex terrain using statistical models

The simplest power curves model wind power only as a function of the wind speed at the turbine hub height. While the latter is an essential predictor of power output, wind speed information in other parts of the vertical profile, as well as additional atmospheric variables, are also important determinants of power. The goal of this work was to determine the gain in predictive ability afforded by adding wind speed information at other heights, as well as other atmospheric variables, to the power prediction model. Using data from a wind farm with a moderately complex terrain in the Altamont Pass region in California, we trained three statistical models—a neural network, a random forest and a Gaussian process model—to predict power output from various sets of aforementioned predictors. The comparison of these predictions to the observed power data revealed that considerable improvements in prediction accuracy can be achieved both through the addition of predictors other than the hub-height wind speed and the use of statistical models. To our knowledge, the use of the Gaussian process model in this context is new, in contrast to neural networks and random forests. The advantage of this model over the other two models is that it provides a much more natural way to estimate the uncertainty associated with its predictions. In addition, this study presents one of the most comprehensive analyses to date of the relative importance of various wind power curve inputs.

Bulaevskaya, V.↗
DOE OSTI2023

A chemistry-informed hybrid machine learning approach to predict metal adsorption onto mineral surfaces

Historically, surface complexation model (SCM) constants and distribution coefficients (K d ) have been employed to quantify mineral-based retardation effects controlling the fate of metals in subsurface geologic systems. Our recent SCM development workflow, based on the Lawrence Livermore National Laboratory Surface Complexation/Ion Exchange (L-SCIE) database, illustrated a community FAIR data approach to SCM development by predicting uranium(VI)-quartz adsorption for a large number of literature-mined data. Here, we present an alternative hybrid machine learning (ML) approach that shows promise in achieving equivalent high-quality predictions compared to traditional surface complexation models. At its core, the hybrid random forest (RF) ML approach is motivated by the proliferation of incongruent SCMs in the literature that limit their applicability in reactive transport models. Our hybrid ML approach implements PHREEQC-based aqueous speciation calculations; values from these simulations are automatically used as input features for a random forest (RF) algorithm to quantify adsorption and avoid SCM modeling constraints entirely. Named the LLNL Speciation Updated Random Forest (L-SURF) model, this hybrid approach is shown to have applicability to U(VI) sorption cases driven by both ion-exchange and surface complexation, as is shown for quartz and montmorillonite cases. The approach can be applied to reactive transport modeling and may provide an alternative to the costly development of self-consistent SCM reaction databases.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

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↗
DOE OSTI2023

Comparing Individualized Survival Predictions From Random Survival Forests and Multistate Models in the Presence of Missing Data: A Case Study of Patients With Oropharyngeal Cancer

Background: In recent years, interest in prognostic calculators for predicting patient health outcomes has grown with the popularity of personalized medicine. These calculators, which can inform treatment decisions, employ many different methods, each of which has advantages and disadvantages. Methods: We present a comparison of a multistate model (MSM) and a random survival forest (RSF) through a case study of prognostic predictions for patients with oropharyngeal squamous cell carcinoma. The MSM is highly structured and takes into account some aspects of the clinical context and knowledge about oropharyngeal cancer, while the RSF can be thought of as a black-box non-parametric approach. Key in this comparison are the high rate of missing values within these data and the different approaches used by the MSM and RSF to handle missingness. Results: We compare the accuracy (discrimination and calibration) of survival probabilities predicted by both approaches and use simulation studies to better understand how predictive accuracy is influenced by the approach to (1) handling missing data and (2) modeling structural/disease progression information present in the data. We conclude that both approaches have similar predictive accuracy, with a slight advantage going to the MSM. Conclusions: Although the MSM shows slightly better predictive ability than the RSF, consideration of other differences are key when selecting the best approach for addressing a specific research question. These key differences include the methods’ ability to incorporate domain knowledge, and their ability to handle missing data as well as their interpretability, and ease of implementation. Ultimately, selecting the statistical method that has the most potential to aid in clinical decisions requires thoughtful consideration of the specific goals.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2021

X-ray Spectra and Multiwavelength Machine Learning Classification for Likely Counterparts toFermi3FGL Unassociated Sources

We conduct X-ray spectral fits on 184 likely counterparts to Fermi-LAT 3FGL unassociated sources. Characterization and classification of these sources allows for more complete population studies of the high-energy sky. Most of these X-ray spectra are well fit by an absorbed power law model, as expected for a population dominated by blazars and pulsars. A small subset of 7 X-ray sources ave spectra unlike the power law expected from a blazar or pulsar and may be linked to coincident stars or background emission. We develop a multiwavelength machine learning classifier to categorize unassociated sources into pulsars and blazars using gamma- and X-ray observations. Training a random forest procedure with known pulsars and blazars, we achieve a cross-validated classification accuracy of 98.6%. Applying the random forest routine to the unassociated sources returned 126 likely blazar candidates (defined as P(bzr) ≥ 90%) and 5 likely pulsar candidates (P(bzr) ≤ 10%). Our new X-ray spectral analysis does not drastically alter the random forest classifications of these sources compared to previous works, but it builds a more robust classification scheme and highlights the importance of X-ray spectral fitting. Our procedure can be further expanded with UV, visual, or radio spectral parameters or by measuring flux variability.

Stephen Kerby↗
DOE OSTI2021

Analysis and prediction of intersection traffic violations using automated enforcement system data

We report that the automated enforcement system (AES) is an effective way of supplementing traditional traffic enforcement, and the traffic violation data from AES can also be effectively used for safety research. In this study, traffic violation data were used to analyze the influencing factors associated with traffic violations and to predict the probability of violations at intersections. The potential factors influencing violations include 24 independent factors related to time, space, traffic and weather. Results from a logistic model showed that the midday period, weekends, residential districts, collector roads, congested traffic conditions, high traffic flow, lower wind speed and low temperature would increase the probability of traffic violations. The probability of violations was predicted by the random forest algorithm, which was proven to be the best traffic violation prediction model among logistic regression, Gaussian naive Bayes, and support vector machine. Moreover, the proximity weighted synthetic oversampling technique (ProWSyn) method was applied to reduce the impact of the imbalance ratio (IR) and improve the model’s prediction performance. The receiver operating characteristics (ROC) curves and Precision-Recall (PR) curves illustrated that the random forest algorithm using oversampling data had the best classifier prediction performance than undersampling data. The area under curve (AUC) and out-of-bag (OOB) error with IR = 1 reached 0.914 and 0.0787, which showed the better performance of the random forest algorithm using ProWSyn in dealing with imbalanced traffic violation data.

42 ENGINEERING↗
DOE OSTI2022

Factors Controlling a Synthetic Aperture Radar (SAR) Derived Root-Zone Soil Moisture Product over The Seward Peninsula of Alaska

Root-zone soil moisture exerts a fundamental control on vegetation, energy balance, and the carbon cycle in Arctic ecosystems, but it is still not well understood in vast, remote, and understudied regions of discontinuous permafrost. The root-zone soil moisture product (30 m resolution) used in this analysis was retrieved from a time-series P-Band (420–440 MHz) synthetic aperture radar (SAR) backscatter observations (August 2017 & October 2017). While similar approaches have been taken to retrieve surface (0 cm to 5 cm) soil moisture from L-Band (1.2 GHz) SAR backscatter, this is one of the first known attempts at reaching the root-zone in permafrost regions. Here, we analyze secondary factors (excluding primary factors, such as precipitation) controlling summer (August) soil moisture at depths of 6 cm, 12 cm, and 20 cm over a 4500 km2 area on the Seward Peninsula of Alaska. Using a random forest model, we quantify the impact of topography, vegetation, and meteorological factors on soil moisture distributions. In developing the random forest model, we explore a variety of feature scales (30 m, 60 m, 90 m, 120 m, 180 m, and 240 m), tune hyperparameters (the structure of individual decision trees making up the ensemble including the number and depth of trees), and perform the final feature selection using cross-validated recursive feature elimination. Results suggest that root-zone soil moisture on the Seward Peninsula is primarily controlled by vegetation at 6 cm, but deeper in the soil column topography and meteorological factors, such as predominant winter wind direction and summer insolation, play a larger role. The random forest model accounts for 40% to 60% of the variation observed (R2 = 0.44 at 6 cm, R2 = 0.52 at 12 cm, R2 = 0.58 at 20 cm). These results indicate that vegetation is the dominant control on soil moisture shallow in the soil column, but the impact of vegetation does not extend to deeper layers retrieved from P-Band SAR backscatter.

Dann, Julian↗
DOE OSTI2023

Long-term survival and second malignant tumor prediction in pediatric, adolescent, and young adult cancer survivors using Random Survival Forests: a SEER analysis

Abstract Survival and second malignancy prediction models can aid clinical decision making. Most commonly, survival analysis studies are performed using traditional proportional hazards models, which require strong assumptions and can lead to biased estimates if violated. Therefore, this study aims to implement an alternative, machine learning (ML) model for survival analysis: Random Survival Forest (RSF). In this study, RSFs were built using the U.S. Surveillance Epidemiology and End Results to (1) predict 30-year survival in pediatric, adolescent, and young adult cancer survivors; and (2) predict risk and site of a second tumor within 30 years of the first tumor diagnosis in these age groups. The final RSF model for pediatric, adolescent, and young adult survival has an average Concordance index (C-index) of 92.9%, 94.2%, and 94.4% and average time-dependent area under the receiver operating characteristic curve (AUC) at 30-years since first diagnosis of 90.8%, 93.6%, 96.1% respectively. The final RSF model for pediatric, adolescent, and young adult second malignancy has an average C-index of 86.8%, 85.2%, and 88.6% and average time-dependent AUC at 30-years since first diagnosis of 76.5%, 88.1%, and 99.0% respectively. This study suggests the robustness and potential clinical value of ML models to alleviate physician burden by quickly identifying highest risk individuals.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Improved Subseasonal Forecasting of Extreme Polar Vortices Using Machine Learning

Our research was focused on forecasting the position and shape of the winter stratospheric polar vortex at a subseasonal timescale of 15 days in advance. To achieve this, we employed both statistical and neural network machine learning techniques. The analysis was performed on 42 winter seasons of reanalysis data provided by NASA giving us a total of 6,342 days of data. The state of the polar vortex for determined by using geometric moments to calculate the centroid latitude and the aspect ratio of an ellipse fit onto the vortex. Timeseries for thirty additional precursors were calculated to help improve the predictive capabilities of the algorithm. Feature importance of these precursors was performed using random forest to measure the predictive importance and the ideal number of precursors. Then, using the precursors identified as important, various statistical methods were tested for predictive accuracy with random forest and nearest neighbor performing the best. An echo state network, a type of recurrent neural network that features sparsely connected hidden layer and a reduced number of trainable parameters that allows for rapid training and testing, was also implemented for the forecasting problem. Hyperparameter tuning was performed for each methods using a subset of the training data. The algorithms were trained and tuned on the first 41 years of data, then tested for accuracy on the final year. In general, the centroid latitude of the polar vortex proved easier to predict than the aspect ratio across all algorithms. Random forest outperformed other statistical forecasting algorithms overall but struggled to predict extreme values. Forecasting from echo state network suggested a strong predictive capability past 15 days, but further work is required to fully realize the potential of recurrent neural network approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Chemical composition based machine learning model to predict defect formation in additive manufacturing

With a goal of exploiting additive manufacturing to improve the manufacturing of existing reactor materials, we developed a chemical composition-based machine learning model to predict the printability of any given alloy in laser powder bed fusion (L-PBF) using experimental data from peer-reviewed literature. We defined printability as the ability to avoid defects like cracking, balling, porosity, and lack of fusion, that are caused by thermal stresses (during solidification or liquation), molten pool disintegration into disconnected small beads or lack of heat input respectively. Our models predict the tendency of balling defect formation and porosity percentage for a given composition, under a given set of processing conditions. To predict the likelihood of balling defect, three models: a random forest classifier, a gradient boost regressor and a neural network were trained on a dataset containing both traditional alloys and high entropy alloys. The neural network model showed the highest accuracy of 92.3 % in predicting the balling defect formation. A random forest regressor, gradient boost regressor and neural network were trained and tested on a dataset of various alloys to predict porosity. The random forest regressor showed the best predictions with an R 2 score of 0.97. The models also revealed the relative importance of the input descriptors on defect-formation tendency. Of particular significance was the identification of carbon as an important element in determining the occurrence of balling and percent porosity in alloys like steel, as well as being moderately important to the percentage porosity in other alloys as well as steel. Manganese was also identified as a key descriptor for the percentage of porosity in steel and other alloys. Manganese’s low thermal conductivity and consistent presence in the dataset is the likely cause for its contribution. Carbon’s role is attributable to its relatively high specific heat and high melting temperature. In conclusion, our model serves as a swift, chemistry-based tool to design experiments and find modified compositions better suited for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

How Generalizable is a Machine-Learning Approach for Modeling Hub-Height Turbulence Intensity?

Hub-height turbulence intensity is essential for a variety of wind energy applications. However, simulating it is a challenging task. Simple analytical models have been proposed in the literature, but they all come with significant limitations. Even state-of-the-art numerical weather prediction models, such as the Weather Research and Forecasting model, currently struggle to predict hub-height turbulence intensity. Here, we propose a machine-learning-based approach to predict hub-height turbulence intensity from other hub-height and ground-level atmospheric measurements, using observations from the Perdigao field campaign and the Southern Great Plains atmospheric observatory. We consider a random forest regression model, which we validate first at the site used for training and then under a more robust round-robin approach, and compare its performance to a multivariate linear regression. The random forest successfully outperforms the linear regression in modeling hub-height turbulence intensity, with a normalized root-mean-square error as low as 0.014 when using 30-minute average data. In order to achieve such low root-mean-square error values, the knowledge of hub-height turbulence kinetic energy (which can instead be modeled in the Weather Research and Forecasting model) is needed. Interestingly, we find that the performance of the random forest generalizes well when considering a round-robin validation (i.e., when the algorithm is trained at one site such as Perdigao or Southern Great Plains) and then applied to model hub-height turbulence intensity at the other location.

17 WIND ENERGY↗