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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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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Uncertainty-aware mixed-variable machine learning for materials design

Abstract Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models’ predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Projected increases in tropical cyclone-induced U.S. electric power outage risk

Abstract While power outages caused by tropical cyclones (TCs) already pose a great threat to coastal communities, how—and why—these risks will change in a warming climate is poorly understood. To address this need, we develop a robust machine learning model to capture TC-induced power outage risk. When applied to 900 000 synthetic TCs downscaled from simulated historical and future climate conditions under a strong warming scenario, we find outage risk in the United States and Puerto Rico is expected to increase broadly by the end of the century, with some states seeing increases of 60% and higher. Further, we discover that rising rainfall rates will play an increasingly important role in TC-induced power outage risk as the climate changes, explaining more than 50% of the projected change in risk in some regions. These insights are important for guiding decision-makers in their future outage risk investment and mitigation plans.

Grid Resilience↗
DOE OSTI2023

Effects of Substance Use and Antisocial Personality on Neuroimaging-Based Machine Learning Prediction of Schizophrenia

Abstract Background and hypothesis Neuroimaging-based machine learning (ML) algorithms have the potential to aid the clinical diagnosis of schizophrenia. However, literature on the effect of prevalent comorbidities such as substance use disorder (SUD) and antisocial personality (ASPD) on these models’ performance has remained unexplored. We investigated whether the presence of SUD or ASPD affects the performance of neuroimaging-based ML models trained to discern patients with schizophrenia (SCH) from controls. Study design We trained an ML model on structural MRI data from public datasets to distinguish between SCH and controls (SCH = 347, controls = 341). We then investigated the model’s performance in two independent samples of individuals undergoing forensic psychiatric examination: sample 1 was used for sensitivity analysis to discern ASPD (N = 52) from SCH (N = 66), and sample 2 was used for specificity analysis to discern ASPD (N = 26) from controls (N = 25). Both samples included individuals with SUD. Study results In sample 1, 94.4% of SCH with comorbid ASPD and SUD were classified as SCH, followed by patients with SCH + SUD (78.8% classified as SCH) and patients with SCH (60.0% classified as SCH). The model failed to discern SCH without comorbidities from ASPD + SUD (AUC = 0.562, 95%CI = 0.400–0.723). In sample 2, the model’s specificity to predict controls was 84.0%. In both samples, about half of the ASPD + SUD were misclassified as SCH. Data-driven functional characterization revealed associations between the classification as SCH and cognition-related brain regions. Conclusion Altogether, ASPD and SUD appear to have effects on ML prediction performance, which potentially results from converging cognition-related brain abnormalities between SCH, ASPD, and SUD.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Human limits in machine learning: prediction of potato yield and disease using soil microbiome data

Abstract Background The preservation of soil health is a critical challenge in the 21st century due to its significant impact on agriculture, human health, and biodiversity. We provide one of the first comprehensive investigations into the predictive potential of machine learning models for understanding the connections between soil and biological phenotypes. We investigate an integrative framework performing accurate machine learning-based prediction of plant performance from biological, chemical, and physical properties of the soil via two models: random forest and Bayesian neural network. Results Prediction improves when we add environmental features, such as soil properties and microbial density, along with microbiome data. Different preprocessing strategies show that human decisions significantly impact predictive performance. We show that the naive total sum scaling normalization that is commonly used in microbiome research is one of the optimal strategies to maximize predictive power. Also, we find that accurately defined labels are more important than normalization, taxonomic level, or model characteristics. ML performance is limited when humans can’t classify samples accurately. Lastly, we provide domain scientists via a full model selection decision tree to identify the human choices that optimize model prediction power. Conclusions Our study highlights the importance of incorporating diverse environmental features and careful data preprocessing in enhancing the predictive power of machine learning models for soil and biological phenotype connections. This approach can significantly contribute to advancing agricultural practices and soil health management.

Aghdam, Rosa↗
DOE OSTI2024

A Non‐Intrusive Machine Learning Framework for Debiasing Long‐Time Coarse Resolution Climate Simulations and Quantifying Rare Events Statistics

Abstract Due to the rapidly changing climate, the frequency and severity of extreme weather is expected to increase over the coming decades. As fully‐resolved climate simulations remain computationally intractable, policy makers must rely on coarse‐models to quantify risk for extremes. However, coarse models suffer from inherent bias due to the ignored “sub‐grid” scales. We propose a framework to non‐intrusively debias coarse‐resolution climate predictions using neural‐network (NN) correction operators. Previous efforts have attempted to train such operators using loss functions that match statistics. However, this approach falls short with events that have longer return period than that of the training data, since the reference statistics have not converged. Here, the scope is to formulate a learning method that allows for correction of dynamics and quantification of extreme events with longer return period than the training data. The key obstacle is the chaotic nature of the underlying dynamics. To overcome this challenge, we introduce a dynamical systems approach where the correction operator is trained using reference data and a coarse model simulation nudged toward that reference. The method is demonstrated on debiasing an under‐resolved quasi‐geostrophic model and the Energy Exascale Earth System Model (E3SM). For the former, our method enables the quantification of events that have return period two orders longer than the training data. For the latter, when trained on 8 years of ERA5 data, our approach is able to correct the coarse E3SM output to closely reflect the 36‐year ERA5 statistics for all prognostic variables and significantly reduce their spatial biases.

Barthel Sorensen, B.↗
DOE OSTI2023

Accelerator Performance Tuning for E3SM: 2022 Annual Report [Abstract]

Over the past few years, we have been porting the Energy Exascale Earth System Model (E3SM) to GPU-accelerated architectures with a focus on the Leadership Computing Facilities at Oak Ridge and Argonne National Laboratories. This brief report describes work under a small allocation on the LANL Institutional Computing Chicoma machine to perform initial porting and performance tuning of the GPU-accelerated portions of E3SM for later production use on Chicoma, Perlmutter (a similar machine at NERSC) and eventually Venado.

58 GEOSCIENCES↗
DOE OSTI2024

Internal Climate Variability Obscures Future Freezing Rain Changes Despite Global Warming Trend

Abstract Although numerous studies have projected changes in freezing rain under future climate conditions, the internal variability of freezing rain remains poorly quantified. Here, we introduce a framework utilizing a novel machine‐learning algorithm to diagnose freezing rain in reanalysis and climate model simulations. By employing multivariate quantile mapping, we decompose the projected freezing rain trend into contributions from changes in temperature, relative humidity, and precipitation, which helps separate the forced response from internal climate variability. Our finding reveals a notable decrease in freezing rain occurrence in most areas. Despite a substantial temperature increase, internal variability overshadows climate forcing across a large portion of the eastern United States until about 2050. This insight has implications for practitioners, suggesting that the observed freezing rain frequency climatology continues to provide a relevant baseline for decision‐making in the near term. However, longer‐term design and adaptation plans should consider the projected changes in these regions.

Zhuang, Haoyu (Richard) [Department of Atmospheric↗
DOE OSTI2022

‘Flux+Mutability’: a conditional generative approach to one-class classification and anomaly detection

Abstract Anomaly Detection is becoming increasingly popular within the experimental physics community. At experiments such as the Large Hadron Collider, anomaly detection is growing in interest for finding new physics beyond the Standard Model. This paper details the implementation of a novel Machine Learning architecture, called Flux+Mutability, which combines cutting-edge conditional generative models with clustering algorithms. In the ‘flux’ stage we learn the distribution of a reference class. The ‘mutability’ stage at inference addresses if data significantly deviates from the reference class. We demonstrate the validity of our approach and its connection to multiple problems spanning from one-class classification to anomaly detection. In particular, we apply our method to the isolation of neutral showers in an electromagnetic calorimeter and show its performance in detecting anomalous dijets events from standard QCD background. This approach limits assumptions on the reference sample and remains agnostic to the complementary class of objects of a given problem. We describe the possibility of dynamically generating a reference population and defining selection criteria via quantile cuts. Remarkably this flexible architecture can be deployed for a wide range of problems, and applications like multi-class classification or data quality control are left for further exploration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Redshifts of radio sources in the Million Quasars Catalogue from machine learning

ABSTRACT With the aim of using machine learning techniques to obtain photometric redshifts based upon a source’s radio spectrum alone, we have extracted the radio sources from the Million Quasars Catalogue. Of these, 44 119 have a spectroscopic redshift, required for model validation, and for which photometry could be obtained. Using the radio spectral properties as features, we fail to find a model which can reliably predict the redshifts, although there is the suggestion that the models improve with the size of the training sample. Using the near-infrared–optical–ultraviolet bands magnitudes, we obtain reliable predictions based on the 12 503 radio sources which have all of the required photometry. From the 80:20 training–validation split, this gives only 2501 validation sources, although training the sample upon our previous SDSS model gives comparable results for all 12 503 sources. This makes us confident that SkyMapper, which will survey southern sky in the u, v, g, r, i, z bands, can be used to predict the redshifts of radio sources detected with the Square Kilometre Array. By using machine learning to impute the magnitudes missing from much of the sample, we can predict the redshifts for 32 698 sources, an increase from 28 to 74 per cent of the sample, at the cost of increasing the outlier fraction by a factor of 1.4. While the ‘optical’ band data prove successful, at this stage we cannot rule out the possibility of a radio photometric redshift, given sufficient data which may be necessary to overcome the relatively featureless radio spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2022

Extracting the Subhalo Mass Function from Strong Lens Images with Image Segmentation

Abstract Detecting substructure within strongly lensed images is a promising route to shed light on the nature of dark matter. However, it is a challenging task, which traditionally requires detailed lens modeling and source reconstruction, taking weeks to analyze each system. We use machine learning to circumvent the need for lens and source modeling and develop a neural network to both locate subhalos in an image as well as determine their mass using the technique of image segmentation. The network is trained on images with a single subhalo located near the Einstein ring across a wide range of apparent source magnitudes. The network is then able to resolve subhalos with masses m ≳ 10 8.5 M ⊙ . Training in this way allows the network to learn the gravitational lensing of light, and, remarkably, it is then able to detect entire populations of substructure, even for locations further away from the Einstein ring than those used in training. Over a wide range of the apparent source magnitude, the false-positive rate is around three false subhalos per 100 images, coming mostly from the lightest detectable subhalo for that signal-to-noise ratio. With good accuracy and a low false-positive rate, counting the number of pixels assigned to each subhalo class over multiple images allows for a measurement of the subhalo mass function (SMF). When measured over three mass bins from 10 9 –10 10 M ⊙ the SMF slope is recovered with an error of 36% for 50 images, and this improves to 10% for 1000 images with Hubble Space Telescope-like noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Generative models for simulation of KamLAND-Zen

Abstract The next generation of searches for neutrinoless double beta decay ($$0 \nu \beta \beta $$ 0 ν β β ) are poised to answer deep questions on the nature of neutrinos and the source of the Universe’s matter–antimatter asymmetry. They will be looking for event rates of less than one event per ton of instrumented isotope per year. To claim discovery, accurate and efficient simulations of detector events that mimic$$0 \nu \beta \beta $$ 0 ν β β is critical. Traditional Monte Carlo (MC) simulations can be supplemented by machine-learning-based generative models. This work describes the performance of generative models that we designed for monolithic liquid scintillator detectors like KamLAND to produce accurate simulation data without a predefined physics model. We present their current ability to recover low-level features and perform interpolation. In the future, the results of these generative models can be used to improve event classification and background rejection by providing high-quality abundant generated data.

Physics↗
DOE OSTI2022

CORAL: A framework for rigorous self-validated data modeling and integrative, reproducible data analysis

Abstract Background Many organizations face challenges in managing and analyzing data, especially when relevant datasets arise from multiple sources and methods. Analyzing heterogeneous datasets and additional derived data requires rigorous tracking of their interrelationships and provenance. This task has long been a Grand Challenge of data science and has more recently been formalized in the FAIR principles: that all data objects be Findable, Accessible, Interoperable, and Reusable, both for machines and for people. Adherence to these principles is necessary for proper stewardship of information, for testing regulatory compliance, for measuring the efficiency of processes, and for facilitating reuse of data-analytical frameworks. Findings We present the Contextual Ontology-based Repository Analysis Library (CORAL), a platform that greatly facilitates adherence to all 4 of the FAIR principles, including the especially difficult challenge of making heterogeneous datasets Interoperable and Reusable across all parts of a large, long-lasting organization. To achieve this, CORAL's data model requires that data generators extensively document the context for all data, and our tools maintain that context throughout the entire analysis pipeline. CORAL also features a web interface for data generators to upload and explore data, as well as a Jupyter notebook interface for data analysts, both backed by a common API. Conclusions CORAL enables organizations to build FAIR data types on the fly as they are needed, avoiding the expense of bespoke data modeling. CORAL provides a uniquely powerful platform to enable integrative cross-dataset analyses, generating deeper insights than are possible using traditional analysis tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in determining chemical reactivity and selectivity. However, BDE computations at sufficiently high levels of quantum mechanical theory require substantial computing resources. In this paper, we develop a machine learning model capable of accurately predicting BDEs for organic molecules in a fraction of a second. We perform automated density functional theory (DFT) calculations at the M06-2X/def2-TZVP level of theory for 42,577 small organic molecules, resulting in 290,664 BDEs. A graph neural network trained on a subset of these results achieves a mean absolute error of 0.58 kcal mol-1 (vs DFT) for BDEs of unseen molecules. We further demonstrate the model on two applications: first, we rapidly and accurately predict major sites of hydrogen abstraction in the metabolism of drug-like molecules, and second, we determine the dominant molecular fragmentation pathways during soot formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Persistent Classification: Understanding Adversarial Attacks by Studying Decision Boundary Dynamics

ABSTRACT There are a number of hypotheses underlying the existence of adversarial examples for classification problems. These include the high‐dimensionality of the data, the high codimension in the ambient space of the data manifolds of interest, and that the structure of machine learning models may encourage classifiers to develop decision boundaries close to data points. This article proposes a new framework for studying adversarial examples that does not depend directly on the distance to the decision boundary. Similarly to the smoothed classifier literature, we define a (natural or adversarial) data point to be ( γ , σ)‐stable if the probability of the same classification is at least for points sampled in a Gaussian neighborhood of the point with a given standard deviation . We focus on studying the differences between persistence metrics along interpolants of natural and adversarial points. We show that adversarial examples have significantly lower persistence than natural examples for large neural networks in the context of the MNIST and ImageNet datasets. We connect this lack of persistence with decision boundary geometry by measuring angles of interpolants with respect to decision boundaries. Finally, we connect this approach with robustness by developing a manifold alignment gradient metric and demonstrating the increase in robustness that can be achieved when training with the addition of this metric.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine Learning Prediction of Tritium‐Helium Groundwater Ages in the Central Valley, California, USA

Abstract Groundwater ages provides insight into recharge rates, flow velocities, and vulnerability to contaminants. The ability to predict groundwater ages based on more accessible parameters via Machine Learning (ML) would advance our ability to guide sustainable management of groundwater resources. In this study, ML models were trained and tested on a large data set of tritium concentrations and tritium‐helium groundwater ages from the California Central Valley, a large groundwater basin with complex land use, irrigation, and water management practices. The ML models were trained on 63 features, including location, well construction information, landscape characteristics, and climate variables, water chemistry, and stable isotopes. The Bagging regressor method can accurately classify (F1‐score = 0.91) groundwater samples as either modern or pre‐modern whereas the accuracy of the ML prediction of continuous tritium‐helium groundwater ages is limited and explains only of the variability in this data set. In general, ML groundwater age prediction relies mostly on features related to (a) the source of groundwater recharge, (b) contaminant history, (c) aquifer materials, (d) well construction, and (e) geochemical reactions along flow paths.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Rapid data acquisition and machine learning-assisted composition design of functionally graded alloys via wire arc additive manufacturing

Abstract The lack of high-quality datasets in materials science hinders artificial intelligence (AI)-driven alloy design. To address this challenge, wire arc additive manufacturing (WAAM) was employed to fabricate graded alloys, generating extensive data for machine learning (ML)-assisted property prediction. ML models were developed using high-throughput experiments, computational models, and genetic algorithm to optimize feature selection, successfully predicting hardness and porosity. The ML model demonstrated its efficacy by designing a gradient alloy with enhanced properties. However, scaling up revealed uncertainties in tensile property and porosity due to differences in size and thermal conditions between the designed alloy build and the gradient print used to construct the ML model. This underscores the need for uncertainty quantification and process optimization in WAAM-driven alloy design. Our work advances AI-integrated additive manufacturing, offering a rapid approach to exploring process–structure–property relationships and accelerating materials development.

Wang, Xin↗
DOE OSTI2024

Machine learning-enabled computer vision for plant phenotyping: a primer on AI/ML and a case study on stomatal patterning

Abstract Artificial intelligence and machine learning (AI/ML) can be used to automatically analyze large image datasets. One valuable application of this approach is estimation of plant trait data contained within images. Here we review 39 papers that describe the development and/or application of such models for estimation of stomatal traits from epidermal micrographs. In doing so, we hope to provide plant biologists with a foundational understanding of AI/ML and summarize the current capabilities and limitations of published tools. While most models show human-level performance for stomatal density (SD) quantification at superhuman speed, they are often likely to be limited in how broadly they can be applied across phenotypic diversity associated with genetic, environmental, or developmental variation. Other models can make predictions across greater phenotypic diversity and/or additional stomatal/epidermal traits, but require significantly greater time investment to generate ground-truth data. We discuss the challenges and opportunities presented by AI/ML-enabled computer vision analysis, and make recommendations for future work to advance accelerated stomatal phenotyping.

Plant Sciences↗