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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 361 records · Page 20

Turbo-Design: Open-Source Radial Equilibrium Turbomachinery Solver: Part I - Turbines

Advances in 3D Geometrical Designs and Cooling have played a significant role in improving the efficiency of turbomachinery. However, these advancements must be effectively translated back to the modeler. Machine learning can facilitate this transition. Specifically, machine learning–based loss models can bridge the gap between 3D and 1D designs, enabling modelers not only to predict velocity triangles but also to extract additional geometric features. Currently, the design tools used at NASA have not been updated to support such integration—until now. TurboDesign is an open-source, Python-based framework that replaces TD2 (LEW-11029-1) and AXOD2 (LEW-16323-1), both of which are radial equilibrium solvers for axial turbines. The goal of this update is to enable the integration of machine learning loss models into radial equilibrium equations. Additionally, TurboDesign is designed to support radial machines. This paper presents the governing equations, the assumptions underlying the code, the integration of legacy loss models, an example of machine learning model integration, and a validation comparison with CFD. All code, tutorials, and documentation are available at: https://www.github.com/nasa/turbo-design

Radial Equilibrium↗

Recommendations for Comprehensive and Independent Evaluation of Machine Learning‐Based Earth System Models

Abstract Machine learning (ML) is a revolutionary technology with demonstrable applications across multiple disciplines. Within the Earth science community, ML has been most visible for weather forecasting, producing forecasts that rival modern physics‐based models. Given the importance of deepening our understanding and improving predictions of the Earth system on all time scales, efforts are now underway to develop Earth‐system models (ESMs) capable of representing all components of the coupled Earth system (or their aggregated behavior) and their response to external changes over long timescales. Building trust in ESMs is a much more difficult problem than for weather forecast models, not least because the model must represent the alternate (e.g., future or paleoclimatic) coupled states of the system for which there are no direct observations. Given that the physical principles that enable predictions about the response of the Earth system are often not explicitly coded in these ML‐based models, demonstrating the credibility of ML‐based ESMs thus requires us to build evidence of their consistency with the physical system. To this end, this paper puts forward five recommendations to enhance comprehensive, standardized, and independent evaluation of ML‐based ESMs to strengthen their credibility and promote their wider use.

54 ENVIRONMENTAL SCIENCES↗

Time-series machine-learning error models for approximate solutions to parameterized dynamical systems

This work proposes a machine-learning framework for modeling the error incurred by approximate solutions to parameterized dynamical systems. In particular, we extend the machine-learning error models (MLEM) framework proposed in Ref. Freno and Carlberg (2019) to dynamical systems. The proposed Time-Series Machine-Learning Error Modeling (T-MLEM) method constructs a regression model that maps features – which comprise error indicators that are derived from standard a posteriori error-quantification techniques – to a random variable for the approximate-solution error at each time instance. The proposed framework considers a wide range of candidate features, regression methods, and additive noise models. We consider primarily recursive regression techniques developed for time-series modeling, including both classical time-series models (e.g., autoregressive models) and recurrent neural networks (RNNs), but also analyze standard non-recursive regression techniques (e.g., feed-forward neural networks) for comparative purposes. Finally, numerical experiments conducted on multiple benchmark problems illustrate that the long short-term memory (LSTM) neural network, which is a type of RNN, outperforms other methods and yields substantial improvements in error predictions over traditional approaches.

42 ENGINEERING↗

Improving North American Wildfire Prediction by Integrating a Machine-Learning Fire Model in a Land Surface Model

Wildfires have shown increasing trends in both frequency and severity across the Contiguous United States (CONUS). However, process-based fire models have difficulties in accurately simulating the burned area over the CONUS due to a simplification of the physical process and cannot capture the interplay among fire, ignition, climate, and human activities. The deficiency of burned area simulation deteriorates the description of fire impact on energy balance, water budget, and carbon fluxes in the Earth System Models (ESMs). Alternatively, machine learning (ML) based fire models, which capture statistical relationships between the burned area and environmental factors, have shown promising burned area predictions and corresponding fire impact simulation. We develop a hybrid framework (ML4Fire-XGB) that integrates a pretrained eXtreme Gradient Boosting (XGBoost) wildfire model with the Energy Exascale Earth System Model (E3SM) land model (ELM) version 2.1. A Fortran-C-Python deep learning bridge is adapted to support online communication between ELM and the ML fire model. Specifically, the burned area predicted by the ML-based wildfire model is directly passed to ELM to adjust the carbon pool and vegetation dynamics after disturbance, which are then used as predictors in the ML-based fire model in the next time step. Evaluated against the historical burned area from Global Fire Emissions Database 5 from 2001-2020, the ML4Fire-XGB model outperforms process-based fire models in terms of spatial distribution and seasonal variations. Sensitivity analysis confirms that the ML4Fire-XGB well captures the responses of the burned area to rising temperatures. The ML4Fire-XGB model has proved to be a new tool for studying vegetation-fire interactions, and more importantly, enables seamless exploration of climate-fire feedback, working as an active component in E3SM.

54 ENVIRONMENTAL SCIENCES↗

Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug Discovery

Molecular recognition is fundamental in biology, underpinning intricate processes through specific protein–ligand interactions. This understanding is pivotal in drug discovery, yet traditional experimental methods face limitations in exploring the vast chemical space. Computational approaches, notably quantitative structure–activity/property relationship analysis, have gained prominence. Molecular fingerprints encode molecular structures and serve as property profiles, which are essential in drug discovery. While two-dimensional (2D) fingerprints are commonly used, three-dimensional (3D) structural interaction fingerprints offer enhanced structural features specific to target proteins. Machine learning models trained on interaction fingerprints enable precise binding prediction. Recent focus has shifted to structure-based predictive modeling, with machine-learning scoring functions excelling due to feature engineering guided by key interactions. Notably, 3D interaction fingerprints are gaining ground due to their robustness. Various structural interaction fingerprints have been developed and used in drug discovery, each with unique capabilities. This review recapitulates the developed structural interaction fingerprints and provides two case studies to illustrate the power of interaction fingerprint-driven machine learning. The first elucidates structure–activity relationships in β2 adrenoceptor ligands, demonstrating the ability to differentiate agonists and antagonists. The second employs a retrosynthesis-based pre-trained molecular representation to predict protein–ligand dissociation rates, offering insights into binding kinetics. Despite remarkable progress, challenges persist in interpreting complex machine learning models built on 3D fingerprints, emphasizing the need for strategies to make predictions interpretable. Binding site plasticity and induced fit effects pose additional complexities. Interaction fingerprints are promising but require continued research to harness their full potential.

3D structural interaction fingerprints↗

Parallel simulated annealing with embedded machine learning and multifidelity models for reactor core design

This paper presents extensions to a penalty-free, parallel simulated annealing (SA) algorithm for multi-constrained combinatorial optimization with the aim of embedding multi-fidelity physics models into the annealing procedure. The method uses a low-fidelity, quickly executing model for rapid design space exploration and a high-fidelity model for detailed constraint resolution and on-the-fly bias correction. Machine learning models updated within the annealing procedure were used to bridge the gap between the multi-fidelity models, which led to accurate rapid exploration and efficient detailed constraint resolution. A software implementation of the new multi-fidelity optimization methods, called ML-PSA, was demonstrated on a continuous multi-fidelity optimization problem and a constrained combinatorial PWR lattice design problem. These problems demonstrate some of the features, parallel performance characteristics, and extensible nature of the multi-fidelity SA methods. This paper shows that the developed software and procedure are a general optimization tool that can be applied to a wide variety of scientific and engineering design optimization applications. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Systems and methods for active learning from sparse training data

A method for active learning using sparse training data can include training a machine learning model using less than ten first training data points to generate a candidate machine learning model. The method can include performing a Monte Carlo process to sample one or more first outputs of the candidate machine learning model. The method can include testing the one or more first outputs to determine if each of the one or more first outputs satisfy a respective convergence condition. The method can include, responsive to at least one first output not satisfying the respective convergence condition, training the candidate machine learning model using at least one second training data point corresponding to the at least one first output. The method can include, responsive to the one or more first outputs each satisfying the respective convergence condition, outputting the candidate machine learning model.

Sankaranarayanan, Subramanian↗

Calibration of the 2-Phase Bubble Tracking Model for Liquid Mercury Target Simulation with Machine Learning Surrogate Models

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory is one of the most powerful accelerator-driven neutron sources in the world. The intense protons strike on SNS's mercury target to provide bright neutron beams, which also leads to severe fluid-structure interactions inside the target. Prediction of resultant loading on the target is difficult particularly when helium gas is injected into mercury to reduce the loading and mitigate the pitting damage on vessel walls. A 2-phase material model that incorporates the Rayleigh-Plesset (R-P) model is expected to address this multi-physics problem. However, several uncertain parameters in the R-P model require intensive simulations to determine their optimal values. With the help of machine learning and the measured target strain, we have studied the major uncertain parameters in this R-P model and developed a framework to identify optimal parameters that significantly reduce the discrepancy between simulations and experimental strains. The preliminary results show the possibility of using this mercury/helium mixture and surrogate models to predict a better match of target strain response when the helium gas is injected.

Lin, Lianshan↗

MLtool: Universal Supervised Machine Learning Tool to Model Tabulated Data

Machine Learning (ML) is a subfield of Artificial Intelligence that gives computers the ability to learn from past data without being explicitly programmed. The predictive capabilities of ML models have already been used to facilitate several scientific breakthroughs. However, the practical application of ML is often limited due to the gaps in technical knowledge of its users. The common issue faced by many scientific researchers is the inability to choose the appropriate ML pipelines that are needed to treat real-world data, which is often sparse and noisy. To solve this problem, we have developed an automated Machine Learning tool (MLtool) that includes a set of ML algorithms and approaches to aid scientific researchers. The current version of MLtool is implemented as an object-oriented Python code that is easily extensible. It includes 44 different regression algorithms used to model data. MLtool helps users select the best model for their data, based on the scoring metrics used. Besides regression algorithms, MLtool also includes a suite of pre- and post-processing techniques such as missing value imputation, categorical variable encoding, input feature normalization, uncertainty quantification, exploratory data analysis (EDA), etc. MLtool was tested on several publicly available multi-dimensional data sets and was found capable of making accurate predictions.

Machine learning↗

Classical versus quantum models in machine learning: insights from a finance application

Although several models have been proposed towards assisting machine learning (ML) tasks with quantum computers, a direct comparison of the expressive power and efficiency of classical versus quantum models for datasets originating from real-world applications is one of the key milestones towards a quantum ready era. Here, we take a first step towards addressing this challenge by performing a comparison of the widely used classical ML models known as restricted Boltzmann machines (RBMs), against a recently proposed quantum model, now known as quantum circuit Born machines (QCBMs). Both models address the same hard tasks in unsupervised generative modeling, with QCBMs exploiting the probabilistic nature of quantum mechanics and a candidate for near-term quantum computers, as experimentally demonstrated in three different quantum hardware architectures to date. To address the question of the performance of the quantum model on real-world classical data sets, we construct scenarios from a probabilistic version out of the well-known portfolio optimization problem in finance, by using time-series pricing data from asset subsets of the S&P500 stock market index. It is remarkable to find that, under the same number of resources in terms of parameters for both classical and quantum models, the quantum models seem to have superior performance on typical instances when compared with the canonical training of the RBMs. Our simulations are grounded on a hardware efficient realization of the QCBMs on ion-trap quantum computers, by using their native gate sets, and therefore readily implementable in near-term quantum devices.

97 MATHEMATICS AND COMPUTING↗

professor

Professor is a tool to help you study complicated physical phenomena by providing tools to 1) fit machine learning models to 2D image arrays from simulations and 2) interactively explore these machine learning models in real time. Professor is most useful when studying ensembles of simulations. A typically workflow would look like: 1. A user is interested in how parameters A, B, C, & D influence some complicated physics 2. User setups up parameterized simulations to study ABCD and the results of these simulations to be image arrays (a 2d matrix of float32 values) 3. User runs an ensemble of simulations studying ABCD creating a dataset of image arrays 4. User runs `prof-trainer` to fit a machine learning model to learn the mapping from [A,B,C,D] to the image arrays 5. User then uses `prov-vis` to interactively explore the machine learning model in real time, gaining their insight into how those parameters influence the physics 6. Go profess your idea about ABCD!

Collis, HenryH [Lawrence Livermore National Labora↗

Application of machine learning for modeling brønsted-guggenheim-scatchard specific ion interaction theory (SIT) coefficients

Machine learning methodologies can provide insight into Brønsted-Guggenheim-Scatchard specific ion interaction theory (SIT) parameter values where experimental data availability may be limited. This study develops and executes machine learning frameworks to model the SIT interaction coefficient, ε. Key findings include successful estimations of ε via artificial neural networks using clustering and value prediction approaches. Additionally, applicability to other chemical parameters is also assessed briefly. Models developed here provide support for a use-case of machine learning in geologic nuclear waste disposal research applications, namely in predictions of chemical behaviors of high ionic strength solutions (i.e., subsurface brines).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Water Across Synthetic Aperture Radar Data (WASARD): SAR Water Body Classification for the Open Data Cube

The detection of inland water bodies from Synthetic Aperture Radar (SAR) data provides a great advantage over water detection with optical data, since SAR imaging is not impeded by cloud cover. Traditional methods of detecting water from SAR data involves using thresholding methods that can be labor intensive and imprecise. This paper describes Water Across Synthetic Aperture Radar Data (WASARD): a method of water detection from SAR data which automates and simplifies the thresholding process using machine learning on training data created from Geoscience Australia’s WOFS algorithm. Of the machine learning models tested, the Linear Support Vector Machine was determined to be optimal, with the option of training using solely the VH polarization or a combination of the VH and VV polarizations. WASARD was able to identify water in the target area with a correlation of 97% with WOFS. Sentinel-1, Open Data Cube, Earth Observations, Machine Learning, Water Detection 1. INTRODUCTION Water classification is an important function of Earth imaging satellites, as accurate remote classification of land and water can assist in land use analysis, flood prediction, climate change research, as well as a variety of agricultural applications [2]. The ability to identify bodies of water remotely via satellite is immensely cheaper than contracting surveys of the areas in question, meaning that an application that can accurately use satellite data towards this function can make valuable information available to nations which would not be able to afford it otherwise. Highly reliable applications for the remote detection of water currently exist for use with optical satellite data such as that provided by LANDSAT. One such application, Geoscience Australia’s Water Observations from Space (WOFS) has already been ported for use with the Open Data Cube [6]. However, water detection using optical data from Landsat is constrained by its relatively long revisit cycle of 16 days [5], and water detection using any optical data is constrained in that it lacks the ability to make accurate classifications through cloud cover [2]. The alternative solution which solves these problems is water detection using SAR data, which images the Earth using cloud-penetrating microwaves. Because of its advantages over optical data, much research has been done into water detection using SAR data. Traditionally, this has been done using the thresholding method, which involves picking a polarization band and labeling all pixels for which this band’s value is below a certain threshold as containing water. The thresholding method works since water tends to return a much lower backscatter value to the satellite than land [1]. However, this method can be flawed since estimating the proper threshold is often imprecise, complicated, and labor intensive for the end user. Thresholding also tends to use data from only one SAR polarization, when a combination of polarizations can provide insight into whether water is present. [2] In order to alleviate these problems, this paper presents an application for the Open Data Cube to detect water from SAR data using support vector machine (SVM) classification. 2. PLATFORM WASARD is an application for the Open Data Cube, a mechanism which provides a simple yet efficient means of ingesting, storing, and retrieving remote sensing data. Data can be ingested and made analysis ready according to whatever specifications the researcher chooses, and easily resampled to artificially alter a scene’s resolution. Currently WASARD supports water detection on scenes from ESA’s Sentinel-1 and JAXA’s ALOS. When testing WASARD, Sentinel-1 was most commonly used due to its relatively high spatial resolution and its rapid 6 day revisit cycle [5]. With minor alterations to the application's code, however, it could support data from other satellites. 3. METHODOLOGY Using supervised classification, WASARD compares SAR data to a dataset pre-classified by WOFS in order to train an SVM classifier. This classifier is then used to detect water in other SAR scenes outside the training set. Accuracy was measured according to the following metrics:  Precision: a measure of what percentage of the points WASARD labels as water are truly water  Recall: a measure of what percentage of the total water cover WASARD was able to identify.  F1 Score: a harmonic average of the precision and recall scores Both precision and recall are calculated at the end of the training phase, when the trained classifier is compared to a testing dataset. Because the WOFS algorithm’s classifications are used as the truth values when training a WASARD classifier, when precision and recall are mentioned in this paper, they are always with respect to the values produced by WOFS on a similar scene of Landsat data, which themselves have a classification accuracy of 97% [6]. Visual representations of water identified by WASARD in this paper were produced using the function wasard_plot(), which is included in WASARD. 3.1 Algorithm Selection The machine learning model used by WASARD is the Linear Support Vector Machine (SVM). This model uses a supervised learning algorithm to develop a classifier, meaning it creates a vector which can be multiplied by the vector formed by the relevant data bands to determine whether a pixel in a SAR scene contains water. This classifier is trained by comparing data points from selected bands in a SAR scene to their respective labels, which in this case are “water” or “not water” as given by the WOFS algorithm. The SVM was selected over the Random Forest model, which outperformed the SVM in training speed, but had a greater classification time and lower accuracy, and the Multilayer Perceptron Artificial Neural Network, which had a slightly higher average accuracy than the SVM, but much greater training and classification times. Figure 1: Visual representation of the SVM Classifier. Each white point represents a pixel in a SAR scene. In Figure 1, the diagonal line separating pixels determined to be water from those determined not to be water represents the actual classification vector produced by the SVM. It is worth noting that once the model has been trained, classification of pixels is done in a similar manner as in the thresholding method. This is especially true if only one band was used to train the model. 3.1 Feature Selection Sentinel-1 collects data from two bands: the Vertical/Vertical polarization (VV) and the Vertical/Horizontal polarization (VH). When 100 SVM classifiers were created for each polarization individually, and for the combination of the two, the following results were achieved: Figure 2: Accuracy of classifiers trained using different polarization bands. Precision and Recall were measured with respect to the values produced by WOFS. Figure 2 demonstrates that using both the VV and VH bands trades slightly lower recall for significantly greater precision when compared with the VH band alone, and that using the VV band alone is inferior in both metrics. WASARD therefore defaults to using both the VV and VH bands, and includes the option to use solely the VH band. The VV polarization’s lower precision compared to the VH polarization is in contrast to results from previous research and may merit further analysis [4]. 3.2 Training a Classifier The steps in training a classifier with WASARD are 1. Selecting two scenes (one SAR, one optical) with the same spatial extents, and acquired close to each other in time, with a preference that the scenes are taken on the same day. 2. Using the WOFS algorithm to produce an array of the detected water in the scene of optical data, to be used as the labels during supervised learning 3. Data points from the selected bands from the SAR acquisition are bundled together into an array with the corresponding labels gathered from WOFS. A random sample with an equal number of points labeled “Water” and “Not Water” is selected to be partitioned into a training and a testing dataset 4. Using Scikit-Learn’s LinearSVC object, the training dataset is used to produce a classifier, which is then tested against the testing dataset to determine its precision and recall The result is a wasard_classifier object, which has the following attributes: 1. f1, recall, and precision: 3 metrics used to determine the classifier’s accuracy 2. Coefficient: Vector which the SVM uses to make its predictions. The classifier detects water when the dot product of the coefficient and the vector formed by the SAR bands is positive 3. Save(): allows a user to save a classifier to the disk in order to use it without retraining 4. wasard_classify(): Classifies an entire xarray of SAR data using the SVM classifier All of the above steps are performed automatically when the user creates a wasard_classifier object. 3.3 Classifying a Dataset Once the classifier has been created, it can be used to detect water in an xarray of SAR data using wasard_classify(). By taking the dot product of the classifier’s coefficients and the vector formed by the selected bands of SAR data, an array of predictions is constructed. A classifier can effectively be used on the same spatial extents as the ones where it was trained, or on any area with a similar landscape. While

Kreiser, Zachary↗

smol_model_benchmark

Machine learning models for protein–small molecule binding prediction using graph (GAT), image-based (ResNet), and transformer-based SMILES approaches (ChemBERTa and MIST). The code includes training pipelines and experiments on the dataset from the BELKA Kaggle competition.

Gibson, Kaetlyn [Los Alamos National Lab]↗

Pushing the frontiers in climate modelling and analysis with machine learning

Climate modelling and analysis are facing new demands to enhance projections and climate information. Here, in this study, we argue that now is the time to push the frontiers of machine learning beyond state-of-the-art approaches, not only by developing machine-learning-based Earth system models with greater fidelity, but also by providing new capabilities through emulators for extreme event projections with large ensembles, enhanced detection and attribution methods for extreme events, and advanced climate model analysis and benchmarking. Utilizing this potential requires key machine learning challenges to be addressed, in particular generalization, uncertainty quantification, explainable artificial intelligence and causality. This interdisciplinary effort requires bringing together machine learning and climate scientists, while also leveraging the private sector, to accelerate progress towards actionable climate science.

54 ENVIRONMENTAL SCIENCES↗

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in promising regions of chemical space for challenging targets such as open-shell transition-metal complexes, general representations and transferable ML models that leverage known relationships in existing data will accelerate discovery. Over a large set (~1000) of isovalent transition-metal complexes, we quantify evident relationships for different properties (i.e., spin-splitting and ligand dissociation) between rows of the Periodic Table (i.e., 3d/4d metals and 2p/3p ligands). We demonstrate an extension to the graph-based revised autocorrelation (RAC) representation (i.e., eRAC) that incorporates the group number alongside the nuclear charge heuristic that otherwise overestimates dissimilarity of isovalent complexes. To address the common challenge of discovery in a new space where data are limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the Periodic Table with a small number of data points from the additional row. We demonstrate the synergistic value of the eRACs alongside this transfer learning strategy to consistently improve model performance. Analysis of these models highlights how the approach succeeds by reordering the distances between complexes to be more consistent with the Periodic Table, a property we expect to be broadly useful for other material domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Methods and systems for obtaining reconstructed low-frequency seismic data for determining a subsurface feature

A computer-implemented method for obtaining reconstructed seismic data for determining a subsurface feature, includes: determining an initial training velocity model, training a machine learning model based on first training seismic data and second training seismic data generated from the training velocity model, the first training seismic data corresponding to one or more first frequencies, the second training seismic data corresponding to one or more second frequencies lower than the one or more first frequencies, obtaining, based on measured seismic data and the machine learning model, reconstructed seismic data corresponding to the one or more second frequencies, generating a velocity model based on the measured seismic data, the reconstructed seismic data, and a full waveform inversion (FWI), and when the generated velocity model does not satisfy a preset condition, updating the training velocity model based on the generated velocity model, to obtain updated reconstructed seismic data for determining a subsurface feature.

58 GEOSCIENCES↗