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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 OSTI2025

Antiviral discovery using sparse datasets by integrating experiments, molecular simulations, and machine learning

Computational methods have demonstrated success in identifying virucidal agents, effectively contributing to the discovery of novel virucidal molecules. In this study, we developed a machine learning (ML) model, trained on a small dataset, to predict inhibitors of human enterovirus 71 (EV71), a pathological agent that causes severe disease in children and immunocompromised adults. Despite the dataset’s limitation, comprising of only 36 compounds tested, our ML framework demonstrated significant predictive capability. Notably, experimental validation revealed that five out of the eight compounds predicted by our model from the Chinese cosmetic material list exhibited virucidal activity. The inhibitor effects displayed by the main active compounds were further confirmed by molecular dynamics simulation. This underscores the potential of our AI-driven approach to bypass data constraints in identifying active molecules against viral pathogens.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Editorial: Predicting near-earth space environment: new perspective and capabilities in the AI age

Editorial on the Research Topic Predicting near-earth space environment: new perspective and capabilities in the AI age The near-Earth space environment is not only an operational hazard for space missions, but also a scientific laboratory for advancing our understanding and prediction of space plasma populations. This Research Topic is organized around three interconnected themes: observational datasets, machine-learning (ML) model development, and the discovery of new physical insights through those models. Its primary goal is to highlight the emerging capabilities in space environment prediction that are enabled, or will be enabled, by integrating advanced techniques—including AI/ML methods—with long-term curated datasets.

58 GEOSCIENCES↗
DOE OSTI2025

Low responsiveness of machine learning models to critical or deteriorating health conditions

Machine learning (ML) based mortality prediction models can be immensely useful in intensive care units. Such a model should generate warnings to alert physicians when a patient’s condition rapidly deteriorates, or their vitals are in highly abnormal ranges. Before clinical deployment, it is important to comprehensively assess a model’s ability to recognize critical patient conditions. We develop multiple medical ML testing approaches, including a gradient ascent method and neural activation map. We systematically assess these machine learning models’ ability to respond to serious medical conditions using additional test cases, some of which are time series. Guided by medical doctors, our evaluation involves multiple machine learning models, resampling techniques, and four datasets for two clinical prediction tasks. We identify serious deficiencies in the models’ responsiveness, with the models being unable to recognize severely impaired medical conditions or rapidly deteriorating health. For in-hospital mortality prediction, the models tested using our synthesized cases fail to recognize 66% of the injuries. In some instances, the models fail to generate adequate mortality risk scores for all test cases. Our study identifies similar kinds of deficiencies in the responsiveness of 5-year breast and lung cancer prediction models. Using generated test cases, we find that statistical machine-learning models trained solely from patient data are grossly insufficient and have many dangerous blind spots. Most of the ML models tested fail to respond adequately to critically ill patients. How to incorporate medical knowledge into clinical machine learning models is an important future research direction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Navigating the Noise: Bringing Clarity to ML Parameterization Design With O $\boldsymbol{\mathcal{O}}$(100) Ensembles

Abstract Machine‐learning (ML) parameterizations of subgrid processes (here of turbulence, convection, and radiation) may one day replace conventional parameterizations by emulating high‐resolution physics without the cost of explicit simulation. However, uncertainty about the relationship between offline and online performance (i.e., when integrated with a large‐scale general circulation model) hinders their development. Much of this uncertainty stems from limited sampling of the noisy, emergent effects of upstream ML design decisions on downstream online hybrid simulation. Our work rectifies the sampling issue via the construction of a semi‐automated, end‐to‐end pipeline for size ensembles of hybrid simulations, revealing important nuances in how systematic reductions in offline error manifest in changes to online error and online stability. For example, removing dropout and switching from a Mean Squared Error to a Mean Absolute Error loss both reduce offline error, but they have opposite effects on online error and online stability. Other design decisions, like incorporating memory, converting moisture input from specific humidity to relative humidity, using batch normalization, and training on multiple climates do not come with any such compromises. Finally, we show that ensemble sizes of may be necessary to reliably detect causally relevant differences online. By enabling rapid online experimentation at scale, we can empirically settle debates regarding subgrid ML parameterization design that would have otherwise remained unresolved in the noise.

Lin, Jerry [Department of Earth System Sciences Un↗
DOE OSTI2026

Crowdsourcing the Frontier: Advancing Hybrid Physics‐ML Climate Simulation via a $\$$50,000 Kaggle Competition

Subgrid machine-learning (machine learning [ML]) parameterizations have the potential to introduce a new generation of climate models that incorporate the effects of higher-resolution physics without incurring the prohibitive computational cost associated with more explicit physics-based simulations. However, important issues, ranging from online instability to inconsistent online performance, have limited their operational use for long-term climate projections. To more rapidly drive progress in solving these issues, domain scientists and ML researchers opened up the offline aspect of this problem to the broader ML and data science community with the release of ClimSim, a NeurIPS Data sets and Benchmarks publication, and an associated Kaggle competition. This paper reports on the downstream results of the Kaggle competition by coupling emulators inspired by the winning teams' architectures to an interactive climate model (including full cloud microphysics, a regime historically prone to online instability) and systematically evaluating their online performance. Our results demonstrate that online stability in the low-resolution real-geography setting is reproducible across multiple diverse architectures, which we consider a key milestone. All tested architectures exhibit strikingly similar offline and online biases, though their responses to architecture-agnostic design choices (e.g., expanding the list of input variables) can differ significantly. Multiple Kaggle-inspired architectures achieve state-of-the-art results on certain metrics such as zonal mean bias patterns and global Root Mean Squared Error, indicating that crowdsourcing the essence of the offline problem is one path to improving online performance in hybrid physics-AI climate simulation.

Environmental sciences↗
DOE OSTI2025

Machine Learning-Driven Optimization of Building Enclosures for Moisture Durability and Thermal Performance

The design of moisture-durable building enclosures with low embodied carbon often involves an iterative process of selecting the materials for the specific exposure conditions to meet the performance requirements. While hygrothermal simulations are commonly used to evaluate moisture durability, they often require advanced expertise for proper implementation. Machine learning (ML) provides a promising alternative by streamlining the design process and minimizing the reliance on complex simulations. This study presents a machine learning-based approach for predicting moisture durability in residential wall assemblies. The ML model was trained to estimate the mold index and maximum moisture content of various layers under typical exposure conditions. The model achieved a high predictive accuracy, with a coefficient of determination (R²) exceeding 0.90 when compared to traditional hygrothermal simulations on materials that were not part of training the ML model. Building on these results, the ML model was developed into a practical tool for optimizing wall assembly designs. This tool allows users to automatically optimize material selections based on energy, moisture, and carbon performance criteria. By incorporating multi-objective optimization, the tool identifies configurations that minimize embodied carbon while maintaining moisture safety and code-compliant thermal performance. Additionally, it provides insights into how material choices influence assembly durability, energy efficiency, and carbon reduction. The tool will be implemented in the Building Science Advisor (BSA) to enhance its performance and provide more granularity on the results. This research highlights the potential for ML-driven tools to simplify the design of high-performance building enclosures, offering architects and engineers a faster, more efficient way to balance critical performance factors.

Salonvaara, Mikael [ORNL] (ORCID:0000000318991554)↗
DOE OSTI2025

Systems and methods for binary code analysis

Human-readable (HR) code may be derived from a binary. The HR code may be configured to have statistical properties suitable for machine-learned (ML) translation. The HR code may comprise source code, intermediate code, assembly code, or the like. A machine-learned translator may be configured to translate the HR code into labels comprising semantic information pertaining to respective functions of the binary, such as a function name, role, or the like. Execution of the binary may be blocked in response to translating the HR code to a label associated with malware, such as cryptocurrency mining malware or the like. Conversely, the binary may be permitted to proceed to execution in response to determining that the translation is free from labels indicative of malware.

Anderson, Matthew W.↗
DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance

The combination of machine learning (ML) models with chemistry-related tasks requires the description of molecular structures in a machine-readable way. The nature of these so-called molecular descriptors has a direct and major impact on the performance of ML models and remains an open problem in the field. Structural descriptors like SMILES strings or molecular graphs lack size-independence and can be memory intensive. Machine-learned descriptors can be of low dimensionality and constant size but lack physical significance and human interpretability. Sigma profiles, which are unnormalized histograms of the surface charge distributions of solvated molecules, combine physical significance with low dimensionality and size-independence, making them a suitable candidate for a universal molecular descriptor. However, their widespread adoption in ML applications requires open access to sigma profile generation, which is currently not available. This work details the development of OpenSPGen – an open-source tool for generating sigma profiles. Also presented are studies on the effect of different settings on the efficacy of the generated sigma profiles at predicting thermophysical material properties when used as inputs to a Gaussian process as a simple surrogate ML model. We find that a higher level of theory does not translate to more accurate results. We also provide further recommendations for sigma profile calculation and use in ML models.

Salih, Fathya Y. M. [University of Notre Dame, IN ↗
DOE OSTI2025

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗
DOE OSTI2025

Heuristic Evaluation Methods Applied to a Predictive Maintenance Chatbot

The need for an accessible iterative approach for evaluating prospective artificial intelligence (AI)/ML based technologies in the nuclear industry is needed, given the nature of algorithms and rapid advancements. This paper explores existing heuristic design principles for user-centered design and evaluates them based on their relevancy and usefulness for evaluating AI/ ML based technologies. Researchers at the Idaho National Laboratory (INL) have developed a machine learning software application called VIsualization for PrEdictive maintenance Recommendation (VIPER), which is used to help users understand and engage with the tool to learn more about work orders, data used, predictive maintenance, and machine learning (ML) algorithms. Early user research studies used to access VIPER?s technology readiness level have occurred; however, there is room for further improvement of the software through heuristic evaluations along with other methods and user testing. This work describes the applicability of heuristic evaluation methods and cognitive walkthroughs to help ensure human readiness for prospective AI/ ML based applications, using VIPER as a candidate use case. This work supports industry in ensuring that prospective AI/ML based technologies are usable and useful for plant personnel at nuclear power plants, ultimately leading to their safe, reliable, and efficient use. PowerPoint for conference that was reviewed in PRS and LRS PRS/CON-25-05379 and INL/CON-25-82946

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Hyper Spectral Anomaly Detection

Anomaly detection is a common machine learning (ML) task with growing importance in the fields of imaging, quality assurance, and multiple security related disciplines. Anomaly detection is more difficult than traditional machine learning methods due to the inherent unlabeled nature of the datasets. Existing anomaly detection architectures commonly face challenges with explainability, retaining information related to the relational structure of the data, and false positive rates. Hyperspectral Imaging Anomaly Detection (HSI) is a statistical model that employs vertex and edge weighted graphs to preserve the data’s relationships on different topographical scales. The model is able to generalize from anomaly detection in 2D images to novel datasets related to cyber-security. Furthermore, the use of multi-spectral and other filtering methods results in fewer false positives and increases the explainability of model predictions. When applying HSI to cyber-security datasets, we are able to successfully detect malicious activity with a relatively high degree of accuracy.

97 - MATHEMATICS AND COMPUTING↗
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 OSTI2025

Heuristic Evaluation Methods Applied to a Predictive Maintenance Chatbot

The need for an accessible iterative approach for evaluating prospective artificial intelligence (AI)/ML based technologies in the nuclear industry is needed, given the nature of algorithms and rapid advancements. This paper explores existing heuristic design principles for user-centered design and evaluates them based on their relevancy and usefulness for evaluating AI/ ML based technologies. Researchers at the Idaho National Laboratory (INL) have developed a machine learning software application called VIsualization for PrEdictive maintenance Recommendation (VIPER), which is used to help users understand and engage with the tool to learn more about work orders, data used, predictive maintenance, and machine learning (ML) algorithms. Early user research studies used to access VIPER’s technology readiness level have occurred; however, there is room for further improvement of the software through heuristic evaluations along with other methods and user testing. This work describes the applicability of heuristic evaluation methods and cognitive walkthroughs to help ensure human readiness for prospective AI/ ML based applications, using VIPER as a candidate use case. This work supports industry in ensuring that prospective AI/ML based technologies are usable and useful for plant personnel at nuclear power plants, ultimately leading to their safe, reliable, and efficient use.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Unsupervised Clustering and Supervised Regression Learning to Select High Temperature Oxidation-Resistant Materials

High temperature oxidation and corrosion degradation mechanisms dictate the lifetime of materials critical to energy production. The combination of modeling and experimental approaches such as machine learning (ML) and data analytics, with sufficient experimental data, can accelerate the development of new materials while limiting its cost. In the present work, ML will be applied to two high temperature oxidation data libraries (Oak Ridge National Laboratory and National Air and Space Administration) that comprised of about 5000 mass change sample datasheets for a variety of materials and temperatures in dry air and air + 10 % H2O. A python code was developed to prepare the data for machine learning by collecting and formatting oxidation rate constants, alloy compositions and environment of exposure into a single data frame. Scikit-learn library and Statistics and Machine Learning Toolbox within MathWorks were then used to perform unsupervised clustering and supervised regression learning. The impact of dataset distribution on the performance of the developed ML models was evaluated. Potential strategies to improve the predictions and enhance extrapolative capability of the previously trained model were investigated.

Romedenne, Marie [ORNL] (ORCID:0000000317936561)↗
DOE OSTI2025

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗
DOE OSTI2026

Uncertainty guided online ensemble for non-stationary data streams in fusion science

Machine Learning (ML) is poised to play a pivotal role in the development and operation of next-generation fusion devices. Fusion data shows non-stationary behavior with distribution drifts, resulted by both experimental evolution and machine wear-and-tear. ML models assume stationary distribution and fail to maintain performance when encountered with such non-stationary data streams. Online learning techniques have been leveraged in other domains, however it has been largely unexplored for fusion applications. In this paper, we investigate online learning for continuous adaptation to drifting data streams in the prediction of Toroidal Field (TF) coils deflection at the DIII-D fusion facility. We further address the short-term performance degradation inherent to standard online learning, which arises because ground truth is unavailable at prediction time. To mitigate this issue, we propose an uncertainty-guided online ensemble framework. The method leverages the Deep Gaussian Process Approximation (DGPA) for calibrated uncertainty estimation and uses these uncertainty measures to guide a meta-algorithm that aggregates predictions from learners trained over different historical horizons. Our results show that online learning reduces prediction error by 80% compared to a static model. The online ensemble and the proposed uncertainty-guided ensemble further reduce error by approximately 6%, and 10% respectively, relative to standard single-model online learning, while also providing calibrated uncertainty estimates to support operational decision-making.

AI↗
DOE OSTI2025

Uncertainty based Online Ensemble on Non-Stationary Data for Fusion Science

Machine Learning (ML) is poised to play a pivotal role in the development and operation of next-generation fusion devices. Fusion data shows non-stationary behavior due to drifts in the data. The drifts can arise from both experimental evolution and machine wear-and-tear. ML models assume stationary distribution and fail to maintain performance when encountered with non-stationary data streams.Online learning can be used to continuously adapt the models with new data as it is acquired. However, traditional online learning can suffer from short-term performance degradation, as ground truth are not available before making the prediction. To address this challenge, we propose uncertainty aware ensemble approach for online learning. We use Deep Gaussian Process Approximation (DGPA) technique for calibrated uncertainty estimation and use the uncertainty values to guide a meta-algorithm that produces predictions based on ensemble of learners. Moreover, DGPA also provides uncertainty estimation along with the predictions for decision makers. This paper demonstrates that the proposed method outperforms traditional online learning approach, and a naive ensemble without uncertainty guidance by about 7% and 6%, respectively, on B-coil deflection prediction at DIII-D Fusion Facility.

Rajput, Kishansingh [Thomas Jefferson National Acc↗