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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

Expanding the Domain of Applicability of Machine Learning Models with Limited Data for Drug Property Prediction

Accurate machine learning models for predicting small molecule interactions with biological targets are essential for therapeutic discovery, biothreat response, and computational drug design, but their performance is often limited for understudied targets with sparse experimental data. To address this challenge, we developed and evaluated methods to improve molecular property prediction under low-data conditions, using the NimA-related kinase (NEK) family as a proof-of-concept. This work focused on two complementary goals within the ATOM Modeling PipeLine (AMPL) and the Generative Molecular Design (GMD) loop: expanding model applicability through transfer learning, representation learning, feature scaling, sampling strategies, and active-learning-inspired compound selection; and enabling efficient virtual screening to prioritize compounds that balance predicted activity, design objectives, and synthetic accessibility.

organic↗
NASA NTRS2023

Diagnosis of Antarctic Blowing Snow Properties Using MERRA-2 Reanalysis with a Machine Learning Model

This paper presents the work on using a machine learning model to diagnose Antarctic blowing snow (BLSN) properties with the Modern Era Retrospective analysis for Research and Applications v2 (MERRA-2) data. We adopt the random forest classifier for BLSN identification and the random forest regressor for BLSN optical depth and height diagnosis. BLSN properties observed from the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO) are used as the truth for training the model. Using MERRA-2 fields such as snow age, surface elevation and pressure, temperature, specific humidity, and temperature gradient at the 2m level, and wind speed at the 10m level as input, reasonable results are achieved. Hourly blowing snow property diagnostics are generated with the trained model. Using the year 2010 as an example, it is shown that the Antarctic BLSN frequency is much higher over East than West Antarctica. High frequency months are from April to September, during which BLSN frequency exceeds 20% over East Antarctica. For May 2010, the BLSN snow frequency in the region is as high as 37%. Due to the suppression by strong surface-based inversions, larger values of BLSN height and optical depth are usually limited to the coastal regions, wherein the strength of surface-based inversions is weaker.

Antarctic↗
DOE OSTI2021

A novel implicit hybrid machine learning model and its application for reinforcement learning

A novel methodology to develop implicit hybrid models is presented. PyTorch is used to integrate physics-based equations with machine learning models. Automatic differentiation of the hybrid model is leveraged to solve the implicit equations. Iterative solving enables gradient based updates to the machine learning model. The novel methodology is compared to an explicit hybrid approach on a continuously stirred tank reactor (CSTR). The novel method results in a lower modelling error. Both hybrid models effectively train with noisy data. To test the implicit hybrid model, it is employed as a reinforcement learning (RL) training model. The RL algorithm trained on the hybrid model outperforms real time optimization of the CSTR and performs nearly as well as RL trained directly on the CSTR and a traditional gradient based approach. Training RL directly on the CSTR requires over 60,000 system interactions compared to 6000 historical data points for hybrid model development.

42 ENGINEERING↗
DOE OSTI2022

Machine learning models for rat multigeneration reproductive toxicity prediction

Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline multigeneration reproductive toxicity studies, take a long time and are expensive. Therefore, machine learning, as a promising alternative approach, should be considered when evaluating the reproductive toxicity of chemicals. We curated rat multigeneration reproductive toxicity testing data of 275 chemicals from ToxRefDB (Toxicity Reference Database) and developed predictive models using seven machine learning algorithms (decision tree, decision forest, random forest, k-nearest neighbors, support vector machine, linear discriminant analysis, and logistic regression). A consensus model was built based on the seven individual models. An external validation set was curated from the COSMOS database and the literature. The performances of individual and consensus models were evaluated using 500 iterations of 5-fold cross-validations and the external validation data set. The balanced accuracy of the models ranged from 58% to 65% in the 5-fold cross-validations and 45%–61% in the external validations. Prediction confidence analysis was conducted to provide additional information for more appropriate applications of the developed models. The impact of our findings is in increasing confidence in machine learning models. We demonstrate the importance of using consensus models for harnessing the benefits of multiple machine learning models (i.e., using redundant systems to check validity of outcomes). While we continue to build upon the models to better characterize weak toxicants, there is current utility in saving resources by being able to screen out strong reproductive toxicants before investing in vivo testing. The modeling approach (machine learning models) is offered for assessing the rat multigeneration reproductive toxicity of chemicals. Our results suggest that machine learning may be a promising alternative approach to evaluate the potential reproductive toxicity of chemicals.

consensus model↗
DOE OSTI2023

An Explainable Machine-Learning Model for Compensatory Reserve Measurement: Methods for Feature Selection and the Effects of Subject Variability

Tracking vital signs accurately is critical for triaging a patient and ensuring timely therapeutic intervention. The patient’s status is often clouded by compensatory mechanisms that can mask injury severity. The compensatory reserve measurement (CRM) is a triaging tool derived from an arterial waveform that has been shown to allow for earlier detection of hemorrhagic shock. However, the deep-learning artificial neural networks developed for its estimation do not explain how specific arterial waveform elements lead to predicting CRM due to the large number of parameters needed to tune these models. Alternatively, we investigate how classical machine-learning models driven by specific features extracted from the arterial waveform can be used to estimate CRM. More than 50 features were extracted from human arterial blood pressure data sets collected during simulated hypovolemic shock resulting from exposure to progressive levels of lower body negative pressure. A bagged decision tree design using the ten most significant features was selected as optimal for CRM estimation. This resulted in an average root mean squared error in all test data of 0.171, similar to the error for a deep-learning CRM algorithm at 0.159. By separating the dataset into sub-groups based on the severity of simulated hypovolemic shock withstood, large subject variability was observed, and the key features identified for these sub-groups differed. This methodology could allow for the identification of unique features and machine-learning models to differentiate individuals with good compensatory mechanisms against hypovolemia from those that might be poor compensators, leading to improved triage of trauma patients and ultimately enhancing military and emergency medicine.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Combining mechanistic and machine learning models for predictive engineering and optimization of tryptophan metabolism

Abstract Through advanced mechanistic modeling and the generation of large high-quality datasets, machine learning is becoming an integral part of understanding and engineering living systems. Here we show that mechanistic and machine learning models can be combined to enable accurate genotype-to-phenotype predictions. We use a genome-scale model to pinpoint engineering targets, efficient library construction of metabolic pathway designs, and high-throughput biosensor-enabled screening for training diverse machine learning algorithms. From a single data-generation cycle, this enables successful forward engineering of complex aromatic amino acid metabolism in yeast, with the best machine learning-guided design recommendations improving tryptophan titer and productivity by up to 74 and 43%, respectively, compared to the best designs used for algorithm training. Thus, this study highlights the power of combining mechanistic and machine learning models to effectively direct metabolic engineering efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning

Abstract The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverage the plethora of data available as they require that each dataset be generated using the same QM method. Taking machine learning interatomic potentials (MLIPs) as an example, we show that meta-learning techniques, a recent advancement from the machine learning community, can be used to fit multiple levels of QM theory in the same training process. Meta-learning changes the training procedure to learn a representation that can be easily re-trained to new tasks with small amounts of data. We then demonstrate that meta-learning enables simultaneously training to multiple large organic molecule datasets. As a proof of concept, we examine the performance of a MLIP refit to a small drug-like molecule and show that pre-training potentials to multiple levels of theory with meta-learning improves performance. This difference in performance can be seen both in the reduced error and in the improved smoothness of the potential energy surface produced. We therefore show that meta-learning can utilize existing datasets with inconsistent QM levels of theory to produce models that are better at specializing to new datasets. This opens new routes for creating pre-trained, foundation models for interatomic potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Balancing Trade-offs: Adaptive Differential Privacy in Interpretable Machine Learning Models

In the advancing field of machine learning, balancing accuracy, interpretability, and privacy represents a significant challenge. The problem is exacerbated by the widespread deployment of pre-trained models locally in diverse applications, which could lead to various amounts of privacy leakage. Conventional Differential Privacy strategies, in which uniform noises are applied to model gradients, guarantee data privacy at the expense of accuracy and interpretability. This paper introduces a Feature-Sensitive Adaptive Differential Privacy (FADP) framework with a unique noise-adding strategy. Noises are adaptively added based on feature importance clustering, where important features are considered for interpretability. By employing a unique masking technique, FADP selectively preserves crucial features with minimal noise interference, maintaining accuracy while enhancing interpretability. The FADP framework addresses the limitations of traditional DP methods by preserving critical channels and improving interpretability — a vital requirement in machine learning applications that demand transparency in model decisions. Through comprehensive testing, FADP is shown to balance the trade-offs among accuracy, privacy, and interpretability, marking a substantial advancement in the field of privacy-preserving machine learning.

Farhad Riya, Farhin [University of Tennessee, Knox↗
DOE OSTI2023

Machine learning model explanation apparatus and methods

Explanation apparatus and methods are described. In one aspect, an explanation apparatus includes processing circuity configured to access a source instance which has been classified by a machine learning model; create associations of the source instance with a plurality of training instances; and process the associations of the source instance and the training instances to identify a first subset of the training instances which have less relevance to the classification decision of the source instance by the machine learning model compared with a second subset of the training instances; and an interface configured to communicate information to a user, and wherein the processing circuitry is configured to control the user interface to communicate the second subset of the training instances to the user as evidence to explain the classification of the source instance by the machine learning model.

Arendt, Dustin↗
DOE OSTI2023

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of data-driven neural network-based machine learning (ML) algorithms has grown significantly and spurred research in its applicability to instrumentation and control systems. While they are promising in operational contexts, the trustworthiness of such algorithms is not adequately assessed. Failures of ML-integrated systems are poorly understood; the lack of comprehensive risk modeling can degrade the trustworthiness of these systems. In recent reports by the National Institute for Standards and Technology, trustworthiness in ML is a critical barrier to adoption and will play a vital role in intelligent systems' safe and accountable operation. Thus, in this work, we demonstrate a real-time model-agnostic method to evaluate the relative reliability of ML predictions by incorporating out-of-distribution detection on the training dataset. It is well documented that ML algorithms excel at interpolation (or near-interpolation) tasks but significantly degrade at extrapolation. This occurs when new samples are "far" from training samples. The method, referred to as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets, which is used to calculate a prediction's relative reliability. LADDR is demonstrated on a feedforward neural network-based model used to predict safety significant factors during different loss-of-flow transients. LADDR is intended as a "data supervisor" and determines the appropriateness of well-trained ML models in the context of operational conditions. Ultimately, LADDR illustrates how training data can be used as evidence to support the trustworthiness of ML predictions when utilized for conventional interpolation tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Physics-informed machine-learning model of temperature evolution under solid phase processes

We model temperature dynamics during Shear Assisted Proccess Extrusion (ShAPE), a solid phase process that plasticizes feedstock with a rotating tool and subsequently extrudes it into a consolidated tube, rod, or wire. Control of temperature is critical during ShAPE processing to avoid liquefaction, ensure smooth extrusion, and develop desired material properties in the extruded products. Accurate modeling of the complicated thermo-mechanical feedbacks between process inputs, material temperature, and heat generation presents a significant barrier to predictive modeling and process design. In particular, connecting micro-structural scale mechanisms of heat generation to macro-scale predictions of temperature can become computationally intractable. In this work we use a neural network (NN) model of heat generation to bridge this gap, by combining it with a simplified model of the temperature dynamics due to conduction and convection to capture the macro scale evolution of temperature. We inform the construction of the NN heat generation model using crystal plasticity simulations at the micro-structural scale to model the effects of process inputs on generation of heat. We achieved close fits of the temperature dynamics model to a diverse experimental data-set. Further, the relationships learned by the NN model between process inputs and heat generation showed qualitative agreement with those predicted by crystal plasticity simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A hybrid Penman-Monteith and machine learning model for simulating evapotranspiration and its components

Integrating physical processes with machine learning has advanced evapotranspiration (ET) simulation, yet most hybrid models fail to partition total ET into its components: soil evaporation (E) and vegetation transpiration (T). This study introduces Residual Neural Network–Penman–Monteith (RNN-PM), a novel hybrid dual-source ET model designed to overcome this limitation. The model synergizes the physically-based Penman–Monteith framework with three specialized residual neural networks trained to estimate key conductance parameters (canopy conductance, soil surface conductance, and aerodynamic conductance). Furthermore this explicit parameterization allows for the direct partitioning of total ET. Validation at National Ecological Observatory Network (NEON) flux sites using high-frequency partitioned E and T shows that RNN-PM reliably reproduces ET and the transpiration fraction (T/ET). For ET, the model achieves an average Kling–Gupta efficiency (KGE) of 0.89 and a root-mean-square error (RMSE) of 0.55 mm/day; for T/ET, the KGE is 0.87 with an RMSE of 0.06. Furthermore, RNN-PM demonstrates robust generalization, accurately simulating ET and its components well beyond the initial training dataset, even under extreme climatic conditions. This study extended the analysis by comparing the RNN-PM model with seven established dual-source ET models. The results indicate that RNN-PM outperforms both conventional machine learning models and purely physical process-based models in simulating ET components in most cases. Among the purely physical process-based dual-source models, those based on surface temperature decomposition showed improved performance as the leaf area index (LAI) decreased when evaluated against high-frequency ET component datasets. In contrast, the performance of conductance-based dual-source models declined with decreasing LAI. Although purely machine learning-based models can produce relatively accurate simulations of ET components, they often exhibit limited generalization capability, an issue that the RNN-PM model effectively overcomes. Ultimately, the RNN-PM model represents a significant advance in simulating ET components, offering a novel and scalable approach for improving the representation of land–atmosphere interactions in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Performance Evaluation of Gray-box and Machine Learning Models of a Thermal Energy Storage System with Active Insulation

An interior partition wall integrated with active thermal storage and a dynamic insulation system was built and then installed in an office building in Oak Ridge, Tennessee, TN. This smart wall, termed the Empower Wall, was equipped with embedded pipes in the building envelope core component and an additional pipe network enclosing rigid insulation to switch on and off the active insulation dynamically. The performance of the wall's contribution to cooling load reduction under different parameters has been investigated in previous publications. Aiming to be deployed into model predictive control and other optimization methods, simplified and reliable models for the developed wall and the room accommodating it are required. They are needed to characterize the properties and thermal response of both Empower Wall and building envelope, which form an essential component for accurate indoor temperature or cooling/heating demand prediction. In this study, simplified gray-box and regression models as well as machine learning model were developed and the performance of them were compared and analyzed.

Cui, Borui↗
DOE OSTI2023

Artificial intelligence models, photos, and data associated with the manuscript “Quantifying Streambed Grain Size, Uncertainty, and Hydrobiogeochemical Parameters Using Machine Learning Model YOLO” (v2)

This data package is associated with the manuscript “Quantifying Streambed Grain Size, Uncertainty, and Hydrobiogeochemical Parameters Using Machine Learning Model YOLO” published in Water Resources Research (Chen et al., 2024). This data package includes the training, validation, testing, and prediction data used by the artificial intelligence (AI) model for automated grain size and hydro-biogeochemistry quantification using streambed photos. The grain size data are extracted for each photo using You Look Only Once (YOLO), a pre-trained object detection model. This data package was originally published in October 2023. It was updated August 2025 (v2; new and modified files). File and folder names were not revised to indicate changes. See the change history section in the readme for more details. Please see flmd.csv for a list of all files contained in this data package and descriptions for each. Please see dd.csv for a data dictionary that defines the column headers of .csv files in the data package. This dataset is comprised of one data folder containing (1) file-level metadata; (2) data dictionary; (3) readme; and (4) six subfolders. Subfolders 1 to 4 include the training, validation, testing, and prediction data. Subfolder 5_Summary includes the summary results of different combinations of training, validation, testing, and prediction data. Subfolder 6_SupplementalData includes additional data downloaded from public sources (Kaufman et al., 2023a; Kaufman et al., 2023b; Garefalakis et al., 2023; Mair et al., 2024; https://github.com/river-corridors-sfa/Geospatial_variables). In total, the data package includes 110 folders and 44,283 files. These files include 9,047 .jpg photos, 1 .png photo, 3 .tif photos; 26,639 photo labels and individual grain sizes and probability from AI (.txt); 8,447 grain size distribution data (.dat); and 126 CSV files for results summary, and 14 required metadata files (.xlsx). The summary CSV files contain 68 columns and approximately 2,200 rows that represent photo names, site locations, recording time, GPS coordinates, grains sizes (D10, D50, D60, and D84), number of grains, and additional hydro-biogeochemical data such as water depth, flow velocity, Manning’s coefficient, friction factor, hydraulic conductivity, permeability, streambed interstitial velocity magnitude, mass transfer rate, and nitrate uptake velocity. The photos were obtained from 75 sites in the Yakima River Basin and the Columbia River shorelines, and other associated data from samples and sensors obtained when the photos were taken are publicly available (Fulton et al. 2022; Grieger et al. 2023). All files are .csv, .txt, .dat, .jpg, or .pdf. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected some of these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Geometrical defect detection for additive manufacturing with machine learning models

This study proposed a scheme based on Machine Learning (ML) models to detect geometric defects of additively manufactured objects. The ML models are trained with synthetic 3D point clouds with defects and then applied to detect defects in actual production. Using synthetic 3D point clouds rather than experimental data could save a huge amount of training time and costs associated with many prints for each design. Besides distance differences of individual points between source and target point clouds, this scheme uses a new concept called “patch” to capture macro-level information about nearby points for ML training and implementation. Numerical comparisons of prediction results on experimental data with different shapes showed that the proposed scheme outperformed the existing Z-difference method in the literature. Five ML methods (Bagging of Trees, Gradient Boosting, Random Forest, K-nearest Neighbors and Linear Supported Vector Machine) were compared under various conditions, such as different point cloud densities and defect sizes. Bagging and Random Forest were found the two best models regarding predictability; and the right patch size was found to be at 20. The proposed ML-based scheme is applicable to in-situ defect detection during additive manufacturing with the aid of a proper 3D data acquisition system.

Additive manufacturing↗
NASA NTRS2020

Study of Antarctic Blowing Snow Storms Using MODIS and CALIOP Observations With a Machine Learning Model

As a common phenomenon over Antarctica, blowing snow (BLSN), especially the large BLSN storms, play an important role in the Antarctic surface mass balance, radiation budget, and planetary boundary layer processes. This study presents the work on BLSN storm identification and analysis with observations from the Moderate Resolution Imaging Spectroradiometer (MODIS) onboard the Aqua satellite. Spectral analysis shows that BLSN identification is feasible with MODIS daytime data. A random forest machine learning model is developed and observations from the Cloud‐Aerosol Lidar with Orthogonal Polarization are used for training. Model performance results show that machine‐learning based classification can achieve over 90% overall accuracy when classifying MODIS pixels into cloud, clear, and BLSN categories. The machine learning model is applied to MODIS observations during the month of October 2009 for BLSN storm analysis. Results show that the size of BLSN storms has a large spectrum and can reach hundreds of thousands km2. The MODIS based BLSN storm frequency map extends the Cloud‐Aerosol Lidar and Infrared Pathfinder Satellite Observations coverage limit from 82°S to the South Pole. A BLSN storm belt, which extends from the South Pole region to the coastal area between 130°E and 160°E along the Transantarctic Mountains, provides a potential pathway of snow transport. These results are important in improving the understanding of BLSN impact on Antarctic surface mass balance and boundary layer processes.

Antarctic↗
DOE OSTI2023

Evaluating Production Implications of Pressure Maintenance in Unconventional Oil and Gas Wells using a Machine Learning Modeling Approach: Case Study in the Permian Basin

This study implements the proprietary machine learning-based model (model) developed under the 2022 study titled “Evaluating the Impact of Proprietary Oil & Gas Data on Machine Learning Model Performance Using a Quasi-Experimental Analytical Approach” for forecasting unconventional oil and gas production using well data from the Permian Basin. The model, developed using an exclusive dataset that includes time series production data from an operator in the Permian Basin, is designed to jointly predict daily oil, gas, and water production for horizontal wells as a function of bottomhole pressure drawdown, spatial placement across the study domain, and well-completion attributes. In this study, the model was explicitly applied to explore its utility to evaluate the impact of varying drawdown strategies on the production forecast of a well in the Permian Basin dataset. Managing pressure drawdown has been identified as a way to improve estimated ultimate recovery (EUR) from unconventional shale wells due to the stress-dependent nature of fractures in shale reservoirs. Research has shown that applying a lower pressure drawdown helps to maintain the reservoir conductivity, resulting in higher productivity over the life of a well. Historic bottomhole pressure data from the well over time was used as a benchmark from which to set more and less aggressive pressure decline rates as bounding modeling cases. All pressure decline rates/strategies were forecasted over 5 years, and the model was used to generate oil, water, and gas prediction over the same timeframe. This report presents the results from the production forecast and discusses potential operational and economic implications, with contrasting perspectives between well productivity and profitability given typical oil and gas economics and the volatility in the oil and gas market.

02 PETROLEUM↗
DOE OSTI2022

Enabling real-time adaptation of machine learning models at x-ray Free Electron Laser facilities with high-speed training optimized computational hardware

The emergence of novel computational hardware is enabling a new paradigm for rapid machine learning model training. For the Department of Energy’s major research facilities, this developing technology will enable a highly adaptive approach to experimental sciences. In this manuscript we present the per-epoch and end-to-end training times for an example of a streaming diagnostic that is planned for the upcoming high-repetition rate x-ray Free Electron Laser, the Linac Coherent Light Source-II. We explore the parameter space of batch size and data parallel training across multiple Graphics Processing Units and Reconfigurable Dataflow Units. We show the landscape of training times with a goal of full model retraining in under 15 min. Although a full from scratch retraining of a model may not be required in all cases, we nevertheless present an example of the application of emerging computational hardware for adapting machine learning models to changing environments in real-time, during streaming data acquisition, at the rates expected for the data fire hoses of accelerator-based user facilities.

97 MATHEMATICS AND COMPUTING↗