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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing this vision requires both providing detailed uncertainty quantification (model prediction errors and domain of applicability) and making models readily usable. At present, it is common practice in the community to assess ML model performance only in terms of prediction accuracy (e.g. mean absolute error), while neglecting detailed uncertainty quantification and robust model accessibility and usability. Here, we demonstrate a practical method for realizing both uncertainty and accessibility features with a large set of models. We develop random forest ML models for 33 materials properties spanning an array of data sources (computational and experimental) and property types (electrical, mechanical, thermodynamic, etc). All models have calibrated ensemble error bars to quantify prediction uncertainty and domain of applicability guidance enabled by kernel-density-estimate-based feature distance measures. All data and models are publicly hosted on the Garden-AI infrastructure, which provides an easy-to-use, persistent interface for model dissemination that permits models to be invoked with only a few lines of Python code. We demonstrate the power of this approach by using our models to conduct a fully ML-based materials discovery exercise to search for new stable, highly active perovskite oxide catalyst materials.

domain of applicability↗

DOE OSTI2022

Using machine learning to identify extragalactic globular cluster candidates from ground-based photometric surveys of M87

Globular clusters (GCs) have been at the heart of many longstanding questions in many sub-fields of astronomy and, as such, systematic identification of GCs in external galaxies has immense impacts. In this study, we take advantage of M87’s well-studied GC system to implement supervised machine learning (ML) classification algorithms – specifically random forest and neural networks – to identify GCs from foreground stars and background galaxies, using ground-based photometry from the Canada–France–Hawaii Telescope (CFHT). We compare these two ML classification methods to studies of ‘human-selected’ GCs and find that the best-performing random forest model can reselect 61.2 per cent ± 8.0 per cent of GCs selected from HST data (ACSVCS) and the best-performing neural network model reselects 95.0 per cent ± 3.4 per cent. When compared to human-classified GCs and contaminants selected from CFHT data – independent of our training data – the best-performing random forest model can correctly classify 91.0 per cent ± 1.2 per cent and the best-performing neural network model can correctly classify 57.3 per cent ± 1.1 per cent. ML methods in astronomy have been receiving much interest as Vera C. Rubin Observatory prepares for first light. The observables in this study are selected to be directly comparable to early Rubin Observatory data and the prospects for running ML algorithms on the upcoming data set yields promising results.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2003

Focused Assessment with Sonography for Trauma in weightlessness: a feasibility study

BACKGROUND: The Focused Assessment with Sonography for Trauma (FAST) examines for fluid in gravitationally dependent regions. There is no prior experience with this technique in weightlessness, such as on the International Space Station, where sonography is currently the only diagnostic imaging tool. STUDY DESIGN: A ground-based (1 g) porcine model for sonography was developed. We examined both the feasibility and the comparative performance of the FAST examination in parabolic flight. Sonographic detection and fluid behavior were evaluated in four animals during alternating weightlessness (0 g) and hypergravity (1.8 g) periods. During flight, boluses of fluid were incrementally introduced into the peritoneal cavity. Standardized sonographic windows were recorded. Postflight, the video recordings were divided into 169 20-second segments for subsequent interpretation by 12 blinded ultrasonography experts. Reviewers first decided whether a video segment was of sufficient diagnostic quality to analyze (determinate). Determinate segments were then analyzed as containing or not containing fluid. A probit regression model compared the probability of a positive fluid diagnosis to actual fluid levels (0 to 500 mL) under both 0-g and 1.8-g conditions. RESULTS: The in-flight sonographers found real-time scanning and interpretation technically similar to that of terrestrial conditions, as long as restraint was maintained. On blinded review, 80% of the recorded ultrasound segments were considered determinate. The best sensitivity for diagnosis in 0 g was found to be from the subhepatic space, with probability of a positive fluid diagnosis ranging from 9% (no fluid) to 51% (500 mL fluid). CONCLUSIONS: The FAST examination is technically feasible in weightlessness, and merits operational consideration for clinical contingencies in space.

NASA Discipline Life Sciences Technologies↗

DOE OSTI2021

Structural- and Functional-Informed Machine Learning for Protein Function Prediction

In this project we aimed to extend methods for protein function prediction to include structural prediction data, and benchmark methods against existing tools. We proposed to apply the method to large metagenome datasets, and develop approaches to examine activity-based protein profiling results for protein function-structure patterns. Nitrogen cycle protein families were previously identified and are used here to provide a proof-of-principle for use of structure prediction in protein function classification.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

A Machine Learning Bias Correction on Large–Scale Environment of High–Impact Weather Systems in E3SM Atmosphere Model

Large–scale dynamical and thermodynamical processes are common environmental drivers of high–impact weather systems causing extreme weather events. However, such large–scale environmental conditions often display systematic biases in climate simulations, posing challenges to evaluating high–impact weather systems and extreme weather events. In this paper, a machine learning (ML) approach was employed to bias correct the large–scale wind, temperature, and humidity simulated by the atmospheric component of the Energy Exascale Earth System Model (E3SM) at ~1° resolution. The usefulness of the ML approach for extreme weather analysis was demonstrated with a focus on three high–impact weather systems, including tropical cyclones (TCs), extratropical cyclones (ETCs), and atmospheric rivers (ARs). We show that the ML model can effectively reduce climate bias in large–scale wind, temperature, and humidity while preserving their responses to imposed climate change perturbations. The bias correction is found to directly improve water vapor transport associated with ARs, and representations of thermodynamical flows associated with ETCs. When the bias–corrected large–scale winds are used to drive a synthetic TC track forecast model over the Atlantic basin, the resulting TC track density agrees better with that of the TC track model driven by observed winds. In addition, the ML model insignificantly interferes with the mean climate change signals of large–scale storm environments as well as the occurrence and intensity of three weather systems. This study suggests that the proposed ML approach can be used to improve the downscaling of extreme weather events by providing more realistic large–scale storm environments simulated by low–resolution climate models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Lightweight Vacuum Jacket for Cryogenic Insulation

The feasibility of producing a lightweight vacuum jacket using state-of-the-art technology and materials was examined. Design and analytical studies were made on a full-scale, orbital maneuvering system fuel tank. Preliminary design details were made for the tank assembly, including an optimized vacuum jacket and multilayer insulation system. A half-scale LH2 test model was designed and fabricated, and a force/stiffness proof test was conducted on the vacuum jacket. A vacuum leak rate of .000001 atmosphere ml of helium per second was measured, approximately 1500 hours of vacuum pressure were sustained, and 29 vacuum-pressure cycles were experienced prior to failure.

Barclay, D. L.↗

NASA NTRS2014

NASA Engineering and Safety Center (NESC) Enhanced Melamine (ML) Foam Acoustic Test (NEMFAT)

The NASA Engineering and Safety Center (NESC) funded a proposal to achieve initial basic acoustic characterization of ML (melamine) foam, which could serve as a starting point for a future, more comprehensive acoustic test program for ML foam. A project plan was developed and implemented to obtain acoustic test data for both normal and enhanced ML foam. This project became known as the NESC Enhanced Melamine Foam Acoustic Test (NEMFAT). This document contains the outcome of the NEMFAT project.

McNelis, Anne M.↗

NASA NTRS2010

Maximum Likelihood Time-of-Arrival Estimation of Optical Pulses via Photon-Counting Photodetectors

Many optical imaging, ranging, and communications systems rely on the estimation of the arrival time of an optical pulse. Recently, such systems have been increasingly employing photon-counting photodetector technology, which changes the statistics of the observed photocurrent. This requires time-of-arrival estimators to be developed and their performances characterized. The statistics of the output of an ideal photodetector, which are well modeled as a Poisson point process, were considered. An analytical model was developed for the mean-square error of the maximum likelihood (ML) estimator, demonstrating two phenomena that cause deviations from the minimum achievable error at low signal power. An approximation was derived to the threshold at which the ML estimator essentially fails to provide better than a random guess of the pulse arrival time. Comparing the analytic model performance predictions to those obtained via simulations, it was verified that the model accurately predicts the ML performance over all regimes considered. There is little prior art that attempts to understand the fundamental limitations to time-of-arrival estimation from Poisson statistics. This work establishes both a simple mathematical description of the error behavior, and the associated physical processes that yield this behavior. Previous work on mean-square error characterization for ML estimators has predominantly focused on additive Gaussian noise. This work demonstrates that the discrete nature of the Poisson noise process leads to a distinctly different error behavior.

Erkmen, Baris I.↗

DOE OSTI2022

Context-Aware Learning for Inverse Design in Photovoltaics

This document describes progress in the ARPA-E DIFFERENTIATE project titled “Context-Aware Learning for Inverse Design in Photovoltaics” during the period of May 2019 to May 2022. This project is being performed at Iowa State University, New York University, Stanford University, and National Renewable Energy Laboratory. The project aims to develop a new machine learning (ML) framework to significantly accelerate the design of organic microstructures for improved organic photovoltaic performance. In this project, we had developed an inverse design framework using Deep Learning called InvNets for generating microstructures with desired physics-driven properties. As a preliminary product, in Milestone 3, we demonstrated how InvNets show 20% improvement in the performance of the microstructures and over 100X speedup in the performance compared to traditional processes for physics-driven inverse design. Later, in Milestone 6, we demonstrated that InvNets work for more complex physics properties, specifically, generating microstructures for organic photovoltaic cells with desired current-voltage characteristics. Further, in Milestone 4, we explored the idea of using physics-aware surrogates for obtaining solutions of partial differential equations(PDE) called as DiffNets(now called as NeuFENets to avoid ambiguity of names). The connection between both frameworks is that DiffNet surrogates form the physics-aware surrogate in the InvNet framework. Finally in Milestone 8, we extend our framework for other physics domains. Specifically, we explore building geometry-aware NeuFENets by developing physics surrogates that exploit ideas from traditional immersed boundary finite element methods. With these updates, we are able to achieve all the Milestones.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Aculeaxanthones A–E, new xanthones from the marine-derived fungus Aspergillus aculeatinus WHUF0198

Introduction Dimeric natural products are widespread in plants and microorganisms, which usually have complex structures and exhibit greater bioactivities than their corresponding monomers. In this study, we report five new dimeric tetrahydroxanthones, aculeaxanthones A−E ( 4−8 ), along with the homodimeric tetrahydroxanthone secalonic acid D ( 1 ), chrysoxanthones B and C ( 2 and 3 ), and 4−4’-secalonic acid D ( 9 ), from different fermentation batches of the title fungus. Methods A part of the culture was added to a total of 60 flasks containing 300 ml each of number II fungus liquid medium and culture 4 weeks in a static state at 28˚C. The liquid phase (18 L) and mycelia was separated from the fungal culture by filtering. A crude extract was obtained from the mycelia by ultrasound using acetone. To obtain a dry extract (18 g), the liquid phase combined with the crude extract were further extracted by EtOAc and concentrated in vacuo. The MIC of anaerobic bacteria was examined by a broth microdilution assay. To obtain MICs for aerobic bacteria, the agar dilution streak method recommended in Clinical and Laboratory Standards Institute document (CLSI) M07-A10 was used. Compounds 1−9 was tested against the Bel-7402, A-549 and HCT-116 cell lines according to MTT assay. Results and Discussion The structures of these compounds were elucidated on the base of 1D and 2D NMR and HR-ESIMS data, and the absolute configurations of the new xanthones 4−8 were determined by conformational analysis and time-dependent density functional theory-electronic circular dichroism (TDDFT-ECD) calculations. Compounds 1–9 were tested for cytotoxicity against the Bel-7402, A549, and HCT-116 cancer cell lines. Of the dimeric tetrahydroxanthone derivatives, only compound 6 provided cytotoxicity effect against Bel-7402 cell line (IC50, 1.96 µM). Additionally, antimicrobial activity was evaluated for all dimeric tetrahydroxanthones, including four Gram-positive bacteria including Enterococcus faecium ATCC 19434, Bacillus subtilis 168, Staphylococcus aureus ATCC 25923 and MRSA USA300; four Gram-negative bacteria, including Helicobacter pylori 129, G27, as well as 26,695, and multi drug-resistant strain H. pylori 159, and one Mycobacterium M. smegmatis ATCC 607. However, only compound 1 performed activities against H. pylori G27, H. pylori 26695, H. pylori 129, H. pylori 159, S. aureus USA300, and B. subtilis 168 with MIC values of 4.0, 4.0, 2.0, 2.0, 2.0 and 1.0 μg/mL, respectively.

Wu, Jun↗

DOE OSTI2022

Accelerating the discovery of battery electrode materials through data mining and deep learning models

The availability of crystalline materials databases allows for building accurate machine learning (ML) models that can accelerate the exploration of materials chemical space for energy storage applications. In this work, we screen all inorganic materials included in the Materials Project and AFLOW databases as potential metal-ion battery electrodes. We develop an efficient protocol to mine and screen raw data in current databases and provide a new database of electrode materials by considering pairs of charged and discharged electrodes. This effort leads to a new database with over 190,000 instances, in contrast to the original battery database which contains about 5000. The expanded battery data set is then used to build regression-based deep neural network models for predicting average voltages and percentage volume changes upon charging and discharging, which present improvements of at least 28% for target properties with respect to previous models, and are now able to predict anode electrodes (low voltage region) as well as electrodes that will not work in electrochemical cells (negative voltages), overcoming the challenges identified in previous ML models for battery electrodes. Additionally, a further screening of the expanded database itself allowed us to identify 35 novel electrode candidates with excellent battery performance metrics.

25 ENERGY STORAGE↗

DOE OSTI2022

Electron Tomography and Machine Learning for Understanding the Highly Ordered Structure of Leafhopper Brochosomes

Insects known as leafhoppers (Hemiptera: Cicadellidae) produce hierarchically structured nanoparticles known as brochosomes that are exuded and applied to the insect cuticle, thereby providing camouflage and anti-wetting properties to aid insect survival. Although the physical properties of brochosomes are thought to depend on the leafhopper species, the structure–function relationships governing brochosome behavior are not fully understood. Brochosomes have complex hierarchical structures and morphological heterogeneity across species, due to which a multimodal characterization approach is required to effectively elucidate their nanoscale structure and properties. In this work, we study the structural and mechanical properties of brochosomes using a combination of atomic force microscopy (AFM), electron microscopy (EM), electron tomography, and machine learning (ML)-based quantification of large and complex scanning electron microscopy (SEM) image data sets. This suite of techniques allows for the characterization of internal and external brochosome structures, and ML-based image analysis methods of large data sets reveal correlations in the structure across several leafhopper species. Our results show that brochosomes are relatively rigid hollow spheres with characteristic dimensions and morphologies that depend on leafhopper species. Nanomechanical mapping AFM is used to determine a characteristic compression modulus for brochosomes on the order of 1–3 GPa, which is consistent with crystalline proteins. Altogether, this work provides an improved understanding of the structural and mechanical properties of leafhopper brochosomes using a new set of ML-based image classification tools that can be broadly applied to nanostructured biological materials.

Chemical structure↗

NASA NTRS1991

Changes in body fluid compartments during a 28-day bed rest

Serial isotope measurements were used to obtain measurements of the body fluid responses of 10 22-29-year-old men during 28 d of simulated microgravity (bed rest). The subjects were maintained on a controlled metabolic diet for 7 d before the study, during 14 d of ambulatory control, 28 d of horizontal bed rest, and 14 d of ambulant recovery. Fluid compartments were measured on control days 1 and 9, bed rest days 2, 14, and 28, and recovery days 7 and 14. By day 2 of bed rest, plasma volume and extracellular volume (ECV) decreased significantly by an average 209 and 533 ml, respectively. Red cell volume and total body water (TBW) decreased more slowly, with average losses of 128 and 1316 ml, respectively, after 28 d of bed rest. Early in the bed rest, TBW loss was mostly from the ECV. Thereafter, the TBW deficit was derived from the intracellular compartment, which decreased an average of 838 ml after 28 d. These results suggest losses from all fluid compartments during bed rest, with no evidence of restoration of ECV after 1-2 weeks.

Fortney, Suzanne M.↗

DOE OSTI2023

Analysis of an optical imaging system prototype for autonomously monitoring zooplankton in an aquaculture facility

Traditional approaches to biomonitoring in aquatic systems, such as sample collection, sorting, and identification, require significant time and effort, thereby limiting the spatiotemporal resolution of sample collection. Additionally, collection and preservation of samples for subsequent taxonomic identification and enumeration leads to mortality of organisms. Recent advances in technologies that utilize optical imaging and machine learning have provided new opportunities to expedite biomonitoring and lead to significant cost savings. These technologies can be advantageous to scientists or managers that conduct routine biomonitoring to inform operations, as in the case of aquaculture facilities. The Small Aquatic Organism optical imaging system (SAO) is a high-throughput optical imaging and classification prototype system that relies on computer vision and machine learning (Support Vector Machines, or SVMs) to autonomously identify and enumerate aquatic organisms. The SAO provides a more sustainable method of collecting large volumes of data and has the benefit of being used in situ. In this study, we tested the performance of the SAO in providing comparable results to manual zooplankton community monitoring in ten ponds at an aquaculture facility. We performed a side-by-side study comparing the sampling methods of plankton tow nets, where major zooplankton taxonomic classes were manually identified and enumerated, to sampling with the SAO. Vouchered samples were used to develop a training library for the SAO, where classes consisted of water boatman and zooplankton groups: cladocerans, copepod adults, copepod nauplii, and rotifers. SAO imagery was manually classified and compared with predicted results for validation. Accuracy for the SVM classifier of the SAO was 37.4 %. Convolutional Neural Networks (CNN) and Random Forest classifiers were also applied to SAO imagery and image features for comparison. The best CNN model and our Random Forest model had accuracies of 80.4 % and 46.6 % respectively. Challenges faced included the small size of copepod nauplii and rotifers and the limited resolution of the imaging camera, although there are tradeoffs between imaging resolution and the sample processing rate. Furthermore, our comparison shows that advancement in both optical imaging and ML are needed in order for the SAO prototype to yield comparable results to manual community monitoring in an aquaculture facility.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Machine learning for seismic low-frequency extrapolation

The cycle-skipping problem that plagues full waveform inversion (FWI) can be at least partially mitigated if low frequencies (which encode the kinematics of wave propagation in seismic data) are recorded. However, seismic sources and receivers are band-limited, so seismic data does not generally include signals down to 0 Hz. To improve our ability to solve the seismic inverse problem, one can synthesize this missing low-frequency (LF) content from the recorded high-frequency (HF) data using machine learning (ML) models. Deep learning models such as convolutional neural networks (CNNs) demonstrate impressive ability to perform low frequency extrapolation. However, such models require powerful hardware (GPU machines) and careful training. We assess the extrapolation capabilities of three different ML models that do not require GPU machines, namely, random forest, Gaussian process regression and gradient boosting, on both synthetic and real data. Experimental results on two synthetic data sets (generated from a low velocity lens embedded in a homogeneous medium, and the Marmousi model) demonstrate that FWI applied to the extrapolated data consistently improves inversion accuracy relative to FWI applied to the original data sets that do not contain low frequencies. Application of low-frequency extrapolation to real data from the Northwest Shelf of Australia demonstrates that tree-based ML models such as gradient boosting can outperform CNNs in terms of both accuracy and computational cost on non-GPU architectures.

58 GEOSCIENCES↗

DOE OSTI2022

A Comparison of Infectious Disease Forecasting Methods across Locations, Diseases, and Time

Accurate infectious disease forecasting can inform efforts to prevent outbreaks and mitigate adverse impacts. This study compares the performance of statistical, machine learning (ML), and deep learning (DL) approaches in forecasting infectious disease incidences across different countries and time intervals. We forecasted three diverse diseases: campylobacteriosis, typhoid, and Q-fever, using a wide variety of features (n = 46) from public datasets, e.g., landscape, climate, and socioeconomic factors. We compared autoregressive statistical models to two tree-based ML models (extreme gradient boosted trees [XGB] and random forest [RF]) and two DL models (multi-layer perceptron and encoder–decoder model). The disease models were trained on data from seven different countries at the region-level between 2009–2017. Forecasting performance of all models was assessed using mean absolute error, root mean square error, and Poisson deviance across Australia, Israel, and the United States for the months of January through August of 2018. The overall model results were compared across diseases as well as various data splits, including country, regions with highest and lowest cases, and the forecasted months out (i.e., nowcasting, short-term, and long-term forecasting). Overall, the XGB models performed the best for all diseases and, in general, tree-based ML models performed the best when looking at data splits. There were a few instances where the statistical or DL models had minutely smaller error metrics for specific subsets of typhoid, which is a disease with very low case counts. Feature importance per disease was measured by using four tree-based ML models (i.e., XGB and RF with and without region name as a feature). The most important feature groups included previous case counts, region name, population counts and density, mortality causes of neonatal to under 5 years of age, sanitation factors, and elevation. This study demonstrates the power of ML approaches to incorporate a wide range of factors to forecast various diseases, regardless of location, more accurately than traditional statistical approaches.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1978

Urine monitoring system failure analysis and operational verification test report

Failure analysis and testing of a prototype urine monitoring system (UMS) are reported. System performance was characterized by a regression formula developed from volume measurement test data. When the volume measurement test data. When the volume measurement data was imputted to the formula, the standard error of the estimate calculated using the regression formula was found to be within 1.524% of the mean of the mass of the input. System repeatability was found to be somewhat dependent upon the residual volume of the system and the evaporation of fluid from the separator. The evaporation rate was determined to be approximately 1cc/minute. The residual volume in the UMS was determined by measuring the concentration of LiCl in the flush water. Observed results indicated residual levels in the range of 9-10ml, however, results obtained during the flushing efficiency test indicated a residual level of approximately 20ml. It is recommended that the phase separator pumpout time be extended or the design modified to minimize the residual level.

Glanfield, E. J.↗

DOE OSTI2023

Contrasting changes in ozone during 2019–2021 between eastern and the other regions of China attributed to anthropogenic emissions and meteorological conditions

Ozone pollution is one of the most severe air quality issues in China that poses a serious threat to human health and ecosystems. During 2019–2021, the maximum daily 8-h average ozone concentrations in eastern China (110–122.5°E, 26–42°N) and the rest of China (ROC) show different decreasing patterns, with ozone concentrations in eastern China decreasing by 14.9 μg/m 3 , which is much larger than 4.8 μg/m 3 in ROC. Here, based on two independent methods, the atmospheric chemical transport model (GEOS-Chem) simulations and the machine learning (ML) model (LightGBM) predictions, the reasons for the differences in ozone changes between eastern China and ROC during the warm season (April to September) are investigated. According to the GEOS-Chem (LightGBM) results, changes in the meteorological conditions contributed to an ozone decrease by 7.3 (6.8) μg/m 3 in eastern China due to decreased chemical production and an ozone decrease by 6.8 (7.0) μg/m 3 in ROC attributed to the weakened horizontal and vertical advection. With the influence of meteorological factors excluded, the observations show that changes in anthropogenic emissions resulted in an ozone decrease by 7.6 (8.1) μg/m 3 in eastern China and an ozone increase by 2.0 (2.2) μg/m 3 in ROC, which is primarily induced by the changes in NO x emissions. The surface measurements and satellite retrievals also indicate that the reduction in NO x emissions in ROC is less efficient than that in the more developed eastern China, leading to contrasting changes in ozone concentrations between eastern China and ROC during 2019–2021. In conclusion, our results highlight the critical need to reduce ozone precursor emissions in the rest regions of China apart from eastern China.

54 ENVIRONMENTAL SCIENCES↗