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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 OSTI2026

Feature Engineering and Ensemble Methods for Imbalanced ICS Intrusion Detection: Pipeline Audit and Constrained Evaluation

Industries are becoming increasingly connected and are more vulnerable to cyberattacks due to the widened attack surface. Industrial Control Systems (ICS) are among the most critical sectors that malicious actors can target, as such attacks can cause significant operational disruption and physical damage. It is imperative to detect such attacks as early as possible. This paper evaluates constraint-conditioned optimistic performance estimates for traditional ML models in ICS intrusion detection (i.e., estimates obtained under contiguous, non-shuffled temporal evaluation without test-set alteration, but with pre-split feature engineering that may introduce temporal leakage, due to dataset constraints). Our findings are threefold. First, we quantify how iterative feature engineering affects tree-based ensemble performance and examine how pipeline decisions (split strategy, sampling scope, and cleaning policy) can inflate or reduce reported IDS results under constraint-bound evaluation. Second, we compare intrinsic class-imbalance handling across ensemble models. Third, under our current pipeline constraints (including pre-split feature engineering), CatBoost achieves the best performance on Water Storage Tank (accuracy: 0.9831, class-1 F1: 0.9682), while Light- GBM achieves the best performance on Gas Pipeline (accuracy: 0.9618, class-1 F1: 0.9086).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Enhancing dimensionality prediction in hybrid metal halides via feature engineering and class-imbalance mitigation

We present a machine learning (ML) framework for predicting the structural dimensionality of hybrid metal halides (HMHs), including organic-inorganic perovskites, using a combination of chemically-informed feature engineering and advanced class-imbalance handling techniques. This study is motivated by the small and highly imbalanced nature of experimentally available HMH datasets, which limits the applicability and reliability of conventional ML approaches. The dataset, consisting of 494 HMH structures, is highly imbalanced across dimensionality classes (0D, 1D, 2D, 3D), posing significant challenges to predictive modeling. To mitigate this limitation, the dataset was augmented to 1336 samples using the synthetic minority oversampling technique, enabling improved learning of underrepresented dimensionality classes while preserving chemically meaningful feature relationships. We developed interaction-based descriptors designed to capture coupled steric and polarity effects relevant to dimensionality prediction, which are not readily captured by standard single-parameter or composition-only descriptors. These descriptors are integrated into a multi-stage workflow combining feature selection, ensemble stacking, and performance optimization. Our approach significantly improves F1-scores for underrepresented classes, achieving robust cross-validation performance across all dimensionalities. This work demonstrates a generalizable strategy for extracting reliable and interpretable structure–dimensionality relationships from limited experimental data, enabling pre-synthesis screening of organic cations and providing a practical blueprint for small-data ML in hybrid materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data and Code for Understanding Generative AI Content with Embedding Models

This repository contains code for the experiments in the paper "Understanding Generative AI Content with Embedding Models". Constructing high-quality features is critical to any quantitative data analysis. While feature engineering was historically addressed by carefully hand-crafting data representations based on domain expertise, deep neural networks (DNNs) now offer a radically different approach. DNNs implicitly engineer features by transforming their input data into hidden feature vectors called embeddings. For embedding vectors produced by foundation models -- which are trained to be useful across many contexts -- we demonstrate that simple and well-studied dimensionality-reduction techniques such as Principal Component Analysis uncover inherent heterogeneity in input data concordant with human-understandable explanations. Of the many applications for this framework, we find empirical evidence that there is intrinsic separability between real samples and those generated by artificial intelligence (AI).

Vargas, Max [Pacific Northwest National Laboratory↗
NASA NTRS2019

Feature Learning for Multispectral Satellite Imagery Classification Using Neural Architecture Search

Automated classification of remote sensing data is an integral tool for earth scientists, and deep learning has proven very successful at solving such problems. However, building deep learning models to process the data requires expert knowledge of machine learning. We introduce DELTA, a software toolkit to bridge this technical gap and make deep learning easily accessible to earth scientists. Visual feature engineering is a critical part of the machine learning lifecycle, and hence is a key area that will be automated by DELTA. Hand-engineered features can perform well, but require a cross functional team with expertise in both machine learning and the specific problem domain, which is costly in both researcher time and labor. The problem is more acute with multispectral satellite imagery, which requires considerable computational resources to process. In order to automate the feature learning process, a neural architecture search samples the space of asymmetric and symmetric autoencoders using evolutionary algorithms. Since denoising autoencoders have been shown to perform well for feature learning, the autoencoders are trained on various levels of noise and the features generated by the best performing autoencoders evaluated according to their performance on image classification tasks. The resulting features are demonstrated to be effective for Landsat-8 flood mapping, as well as benchmark datasets CIFAR10 and SVHN.

Robert Campbell↗
DOE OSTI2025

Performance evaluation of automated data-driven feature extraction and selection methods for practical and scalable building energy consumption prediction models

Here, this study quantifies the impact of automated feature engineering methods (feature extraction and selection) on the quality and accuracy of machine learning models that predict building energy consumption. The case study compares model performance for three main scenarios: baseline (no feature extraction and selection), feature extraction only, and feature extraction combined with feature selection (filter and/or wrapper methods) for fully trained machine learning models for 200 metered/sub-metered energy measurements across 118 real buildings. For consistency, the same machine learning model architecture (a black box deep learning neural network with probabilistic forecast output) was used for all scenarios. Based on results, all feature engineering methods provided noticeable prediction accuracy improvements (e.g., 29%-68% median prediction improvement) compared to baseline scenarios. However, in this application, feature selection methods provide little practical value due to their limited performance gains and high computational cost. Smarter algorithm development supported by better computational environments will be needed before feature selection methods can reliably and efficiently improve predictive model performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Performance Comparison of Machine Learning Models for Ultrasonic Nondestructive Evaluation of Alkali-Silica Reaction in Concrete

Alkali-silica reaction (ASR) causes concrete degradation, leading to cracking, rebar corrosion, and reduced structural integrity, which raises safety concerns. Ultrasonic nondestructive evaluation (NDE) effectively assesses concrete properties and monitors ASR progression. However, its deployment and analysis require specialized expertise and subjective interpretation. As computational power increases, artificial intelligence (AI) and machine learning (ML) algorithms are increasingly being used to automate NDE data analysis across various industries for AI-assisted automation. Regulatory agencies are adapting to this technological shift, prompting a need to evaluate current ML technologies’ capabilities and limitations in assessing concrete material properties and damage. This report presents a comparative analysis of four ML regression models for predicting concrete material damage induced by ASR expansion using long-term ultrasonic data monitoring. The models investigated include linear regression (LR), support vector regression (SVR), shallow neural networks (NN), and deep neural networks (DNN). LR, SVR, and shallow NN models use features extracted from ultrasonic signals, whereas the DNN model processes time-domain ultrasonic signals and frequency spectra directly. The study systematically compared the models’ performance from various perspectives, including model input, prediction performance, and generalization ability. The findings indicate significant variability in model performance, with some ML algorithms achieving very high or very low prediction accuracy depending on the preprocessing and feature engineering (extraction and selection) applied. Key insights include the observation that shallow ML models (LR, SVR, and shallow NNs) require meticulous preprocessing and feature extraction to achieve high accuracy. In contrast, the DNN model, although it bypasses the need for feature engineering, necessitates extensive preprocessing to mitigate noise and computational demands. The SVR model emerged as the top performer among the shallow models, and the DNN model exhibited superior performance on specific datasets but struggled with generalization across specimens from different batches. Additionally, the SVR model is sensitive to temperature variations, whereas the DNN model is robust in this regard. Using recurrent neural networks is recommended for future ASR expansion prediction studies. Recurrent neural networks’ inherent ability to capture temporal dependencies and long-term patterns makes them well suited for analyzing sequential ultrasonic monitoring data. Overall, the results and conclusions of this study could provide insights into the capabilities and effectiveness of ML when applied to ultrasonic NDE data and help identify best practices for using ML for ultrasonic NDE of concrete material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding Generative AI Content with Embedding Models

The construction of high-quality numerical features is critical to any quantitative data analysis. Feature engineering has been historically addressed by carefully hand-crafting data representations based on domain expertise. This work views the internal representations of modern deep neural networks (DNNs), called embeddings, as an implicit form of traditional feature engineering. For trained DNNs, we show that these embeddings can reveal interpretable, high-level concepts in unstructured sample data. We use these embeddings in natural language and computer vision tasks to uncover both inherent heterogeneity in the underlying data and human-understandable explanations for it. In particular, we find empirical evidence that there is inherent separability between real data and those generated from AI models.

Vargas, Max↗
DOE OSTI2024

Targeted Biomining and Machine Learning Approaches in Critical Minerals Revealed by a Biogeochemical Survey of a Coal Mine Drainage Remediation System

Abandoned coal mine drainage (AMD) remediation systems in Pennsylvania can concentrate critical minerals and materials (CMM) at levels comparable to mining-grade ores. Remediation systems have varying engineering features and are open to the environment, resulting in diverse microbial colonization and seasonal climate influences that may impact CMM speciation. The location of CMMs, the types of bacterial communities tolerant of these pollutant conditions, and the influence of localized climate on CMM rich remediation systems are not well characterized. Through a one-year spatiotemporal survey of biogeochemistry at a remediation system, we have initiated the process to address these questions. Rare Earth Elements (REE) ranged 180-1,200 ppm and greater than 1,500 bacterial ASVs were classified via 16S sequencing. Analyses indicate biogeochemical differences are heavily influenced by engineering features. Additionally, REE precipitants correlate strongly with the elements Al, Cu, Zn, Be, and U. Unearthing these trends has refined our line of inquiry to explore biological mining opportunities more closely with these metals. Furthermore, we created a Machine Learning Model for predicting AMD REE content, with 89% accuracy, using the data from this study and several others. Further training data is required to create a more reputable model. Recently, global research efforts have prioritized modeling work or the use of the few historical surveys to design experiments. Through our data, we challenge this approach, emphasizing the importance of expanding fundamental survey efforts prior to advanced product design and experimentation.

critical minerals↗
DOE OSTI2025

TRUST Sensors in Environments: Accelerometers (SE-A) Report Release FY25

The objective of the Delivery Environments (DE) Testbeds to Reduce Uncertainty in Simulations and Tests (TRUST) project is to quantify and help increase confidence in specific areas of computa tional and experimental capabilities that are applicable to the development, on-target assessment, and qualification of current and future delivery environments. The TRUST project consists of five "low-complexity", single-feature testbeds used to conduct experiments with accompanying models and simulations. Each of the five single feature testbeds aims to isolate an engineering feature or behavior of interest, then work towards improving the fundamental engineering understanding of that feature. Additionally, the single feature testbeds are used to identify capability development needs that can help reduce model and experimental uncertainty.

42 ENGINEERING↗
DOE OSTI2024

TRUST Sensors in Environments: Accelerometers (SE-A) Report, Release FY24

The objective of the Delivery Environments (DE) Testbeds to Reduce Uncertainty in Simulations and Tests (TRUST) project is to quantify and help increase confidence in specific areas of computational and experimental capabilities that are applicable to the development, on-target assessment, and qualification of current and future delivery environments. The TRUST project consists of five "low-complexity", single-feature testbeds used to conduct experiments with accompanying models and simulations. Each of the five single feature testbeds aims to isolate an engineering feature or behavior of interest, then work towards improving the fundamental engineering understanding of that feature. Additionally, the single feature testbeds are used to identify capability development needs that can help reduce model and experimental uncertainty.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) v1

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) is a comprehensive data visualization and analysis application focused on working with COLTRIMS (COLd Target Recoil Ion Momentum Spectroscopy) data, which is used in atomic and molecular physics experiments. The application offers several powerful features: - Data uploading and processing capabilities for COLTRIMS files - Multiple visualization methods using UMAP (Uniform Manifold Approximation and Projection) for dimensionality reduction - Interactive selection of data points across multiple views - Feature engineering through various methods: - Manual feature selection from calculated physics parameters - Deep autoencoder for dimension reduction - Genetic programming for discovering meaningful features - Mutual information-based feature selection - Multiple clustering approaches (DBSCAN, KMeans, Agglomerative) - Quality metrics for evaluating clustering results - Export capabilities for selections and generated features

Daoud, Hazem [Lawrence Berkeley National Laborator↗
NASA NTRS1986

Configuration evaluation and criteria plan. Volume 1: System trades study and design methodology plan (preliminary). Space Transportation Main Engine (STME) configuration study

The System Trades Study and Design Methodology Plan is used to conduct trade studies to define the combination of Space Shuttle Main Engine features that will optimize candidate engine configurations. This is accomplished by using vehicle sensitivities and engine parametric data to establish engine chamber pressure and area ratio design points for candidate engine configurations. Engineering analyses are to be conducted to refine and optimize the candidate configurations at their design points. The optimized engine data and characteristics are then evaluated and compared against other candidates being considered. The Evaluation Criteria Plan is then used to compare and rank the optimized engine configurations on the basis of cost.

Bair, E. K.↗
NASA NTRSDate not supplied

Multi-Class Anomaly Detection in Flight Data using Semi-Supervised Explainable Deep Learning Model

Identifying precursor for safety incidents in aviation data is a crucial task, yet extremely challenging. The main approach, in practice, leverages domain expertise to define expected tolerances in system’s behavior and alarm exceedance from such safety margins. However, this approach is incapable of identifying unknown risk and vulnerabilities. Machine learning has been long studied and deployed to identify precursors for such anomalies, with the great challenge of the need for sufficient labelled set of data to achieve a reliable and accurate performance. In this article, we develop an explainable deep semi-supervised model for anomaly detection in aviation, building upon recent advancements in the machine learning literature. The proposed model combines feature engineering and classification in the feature space, while leveraging all available data (labelled and unlabeled). Validating on two case studies of anomaly detection in take-off and landing phases of commercial aircraft, we show that our model is able to outperform state-of-the-art supervised anomaly detection model and reach significantly high accuracy and low false alarm with minimum amount of available labelled data.

Anomaly Detection↗
NASA NTRS1945

Recent Development of the Two-Stroke Engine. II - Design Features: Design Features - 2

Completing the first paper dealing with charging methods and arrangements, the present paper discusses the design forms of two-stroke engines. Features which largely influence piston running are: (a) The shape and surface condition of the sliding parts. (b) The cylinder and piston materials. (c) Heat conditions in the piston, and lubrication. There is little essential difference between four-stroke and two-stroke engines with ordinary pistons. In large engines, for example, are always found separately cast or welded frames in which the stresses are taken up by tie rods. Twin piston and timing piston engines often differ from this design. Examples can be found in many engines of German or foreign make. Their methods of operation will be dealt with in the third part of the present paper, which also includes the bibliography. The development of two-stroke engine design is, of course, mainly concerned with such features as are inherently difficult to master; that is, the piston barrel and the design of the gudgeon pin bearing. Designers of four-stroke engines now-a-days experience approximately the same difficulties, since heat stresses have increased to the point of influencing conditions in the piston barrel. Features which notably affect this are: (a) The material. (b) Prevailing heat conditions.

Zeman, J.↗
DOE OSTI2026

Modeling Multi-View Impedance-Based Cross-Geometry SOH Estimator for Li-ion Batteries

Abstract: Accurately estimating battery’s State of Health (SOH) remains challenging when models must generalize across cell designs and operating conditions. Most Electrochemical Impedance Spectroscopy (EIS)-based approaches either (i) hand-engineer a few Nyquist-plot features for shallow models—fast but does not generalize across geometries—or (ii) learn directly from Nyquist plots with deep networks, which removes manual feature extraction, yet still limited to a single plot type. As a result, cross-geometry robustness and deployability on constrained Internet of Things (IoT) devices remain open problems. We propose a compact Convolutional Neural Network (CNN) (∼ 10k parameters) that takes multi-representation EIS inputs—Nyquist (real/imaginary) and phase–magnitude (|Z|/ϕ) stacked as four channels, so the model can learn complementary degradation signatures while remaining small enough for fast inference. We build a dataset from cyclic aging of two geometries (LG INR18650MJ1 cylindrical cells and LIR2032 coin cells), acquire EIS every ten cycles from 10 kHz to 10 mHz (10 points/decade), and evaluate with leave-one-cell-out testing strategy. We further study fusion vs. single-representation inputs and assess feasibility for on-device deployment (e.g., NVIDIA Jetson device). The results show that training on multiple EIS representations improves SOH estimation accuracy and cross-geometry generalization compared to single-representation models, which uses only Nyquist or phase–magnitude plots. This design targets accurate, generalizable SOH prediction without manual feature engineering while enabling practical real-time use.

Bakr, Ahmed [The University of Alabama (UA)]↗
DOE OSTI2024

Automated Framework for Groundwater Monitoring Using DWT with LSTM and Transformers

Environmental monitoring is critical for safeguarding public health and ecological well-being. Traditional data structuring and workflow monitoring methods consume significant time and effort, hindering timely insights and effective decision-making. Our study addresses this challenge by presenting an AI framework that automates data cleaning, structuring, and modeling processes, specifically targeting applications in groundwater monitoring. By leveraging automation for data processing and model training, our framework establishes a novel and efficient paradigm for environmental monitoring, with its potential application to the vast network of over a hundred Department of Energy Environmental Management (DoE-EM) cleanup sites across the country. It analyzes data streams from a network of groundwater Internet-of-Things (IoT) sensors deployed at the Savannah River Site (SRS) for prediction modeling. This allows human experts to focus on analysis and decision-making, ultimately leading to better environmental outcomes.The framework employs multivariate time-series forecasting methods to study and model the behavior of varying chemical analytes. The continuous learning process is enabled by utilizing deep learning techniques. It allows the framework to become more nuanced in its analysis over time, adapting to the specific characteristics of the environmental site and the evolving nature of contaminant behavior. Deep learning models known for sequence modeling, LSTM, and Transformers are employed for time series forecasting. Data processing and structuring are essential components significantly impacting the final model's performance. This hypothesis was proven by presenting a comparative analysis of model performance with processed and unprocessed data. The feature engineering approach utilized was the Discrete Wavelet Transform, which works well with time series data.

Discrete Wavelet Transform (DWT)↗
NASA NTRSDate not supplied

Artificial Neural Network (ANN) Surface Longwave and Shortwave Fluxes Trained on CERES Observations

The Clouds and Earth’s Radiant Energy System (CERES) project provides satellite-based observations of the radiative fluxes and clouds systems. CERES climate quality data products typically take several months of calibration and validation before release to the public. The Fast Longwave and Shortwave Radiative Flux (FLASHFlux) data product was developed to provide key data for the applied sciences and educational users within a week of observation. FLASHFlux achieves this by using simplified calibration, an operational meteorological product from Global Modeling and Assimilation Office (GMAO), and its own surface parameterizations model. The CERES FLASHFlux provides two data products: 1) an hourly Level 2 Single Scanner Footprint (SSF) data separately for Terra and NOAA-20 observations, and 2) a daily Level 3 Time Interpolated and Spatially Averaged (TISA) 1o x 1o gridded data that combines Terra and NOAA-20 observations. Currently, FLASHFlux uses the Langley Parameterized Shortwave Algorithm (LPSA) and Langley Parameterized Longwave Algorithm (LPLA) to derive its surface fluxes (Kratz et al., 2010; Gupta et al, 2001). A new Machine Learning (ML) based approach using Artificial Neural Networks to derive Surface Longwave (LW) & Shortwave (SW) fluxes based on training data from the CERES Clouds Radiative Swath (CRS) product is being investigated to replace LPSA and LPLA in the SSF surface flux products. One of the biggest hurdles in training ML model is model fitting. To overcome the problem of overfitting we use feature engineering that helps in finding the important feature and remove features that are irrelevant to the model. In our training we employed the Leave-One-Feature-Out Importance (LOFO) to evaluate the significance of each feature in our training. We intercompare ANN fluxes against surface fluxes produced from the Fu-Liou model in CRS and the LPSA/LPLA in FLASHFlux SSF. Furthermore, we validated ANN derived fluxes to the Baseline Surface Radiation Network (BSRN).

P C Sawaengphokhai↗