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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Can a Double Component Outflow Explain the X-Ray and Optical Lightcurves of Swift Gamma-Ray Bursts?

An increasing sample of Gamma-Ray Bursts (GRBs) observed by Swift show evidence of 'chromatic breaks', i.e. breaks that are present in the X-ray but not in the optical. We find that in a significant fraction of these GRB afterglows the X-ray and the optical emission cannot be produced by the same component. We propose that these afterglow lightcurves are the result of a two-component jet, in which both components undergo energy injection for the whole observation and the X-ray break is due to a jet break in the narrow outflow. Bursts with chromatic breaks also explain another surprising finding, the paucity of late achromatic breaks. We propose a model that may explain the behaviour of GRB emission in both X-ray and optical bands. This model can be a radical and noteworthy alternative to the current interpretation for the 'canonical' XRT and UVOT lightcurves, and it bears fundamental implications for GRB physics.

De Pasquale, Massimiliano↗
DOE OSTI2026

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Explainable artificial intelligence relates perovskite luminescence images to current-voltage metrics

As the demand for low-cost, high-efficiency solar energy technologies grows, metal halide perovskite (MHP) solar cells have emerged as a promising candidate for next-generation photovoltaics due to their high power conversion efficiencies. However, their poor durability and issues with manufacturing consistency remain significant barriers to commercialization. In this work, we develop deep learning models to support materials characterization and provide insight into features and processes influencing performance. The models are trained using transfer learning of a pretrained model to predict relevant current-voltage (IV) metrics based on different combinations of input electroluminescence (EL) and photoluminescence (PL) images of MHP devices. We examine which image types are most informative in accurately predicting different IV metrics. Additionally, we use explainable artificial intelligence (XAI) techniques to provide insights into specific spatial features in the devices that drive differences in performance. We find that stabilized luminescence images (e.g. those collected after biasing the devices for at least 1 min) are better for predicting metrics of open-circuit voltage (by PL) and short-circuit current (by PL with EL), but that predicting fill factor and overall power output may use the time-evolution of EL images. Based on attribution masks generated by integrated gradients for each device performance metric, we further suggest different loss mechanisms associated with categories of large and small spatial defects. Overall, this case study highlights the potential applicability of XAI methodology for streamlining MHP device analysis and accelerating detailed understanding of the relationships between spatial defects and impacts on performance.

14 SOLAR ENERGY↗
DOE OSTI2025

Applications of explainable artificial intelligence in renewable energy research

Researchers in renewable energy are applying deep learning (DL) to a variety of problems from diverse renewable energy domains, such as biofuels, wind, solar, power systems, buildings, vehicles, and transportation systems. Improvements in accuracy may be demonstrated using DL in laboratory settings. However, the lack of interpretability of DL models poses a practical limitation to their utility in advancing scientific knowledge and in the deployment of DL models in safety-critical energy systems. In this article, we discuss explainable artificial intelligence (XAI) as one pathway toward more interpretable DL models. We explore a brief timeline of U.S. national laboratory interest in XAI, an overview and taxonomy of methods in the field of XAI, and a selection of applications across renewable energy research domains. We conclude by highlighting pivotal areas where XAI can accelerate innovation in artificial intelligence for renewable energy research and other essential future directions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Explainable physics-based constraints on reinforcement learning for accelerator optimization

We present a reinforcement learning (RL) framework for optimizing particle accelerator experiments that builds explainable physics-based constraints on agent behavior. The goal is to increase transparency and trust by letting users verify that the agent’s decision-making process incorporates suitable physics. Our algorithm uses a learnable surrogate function for physical observables, such as energy, and uses them to fine-tune how actions are chosen. This surrogate can be represented by a neural network or by an interpretable sparse dictionary model. We test our algorithm on a range of particle accelerator optimization environments designed to emulate the Continuous Electron Beam Accelerator Facility at Jefferson Lab. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment. In addition, we find that the introduction of a physics-based surrogate enables our RL algorithms to reliably converge for difficult high-dimensional accelerator optimization environments.

explainability↗
DOE OSTI2025

Explainable AI for Multivariate Time Series Pattern Exploration: Latent Space Visual Analytics With Temporal Fusion Transformer and Variational Autoencoders in Power Grid Event Diagnosis

Detecting and analyzing complex patterns in multivariate time-series data is crucial for decision-making in urban and environmental system operations. However, challenges arise from the high dimensionality, intricate complexity, and interconnected nature of complex patterns, which hinder the understanding of their underlying physical processes. Existing AI methods often face limitations in interpretability, computational efficiency, and scalability, reducing their applicability in real-world scenarios. This paper proposes a novel visual analytics framework that integrates two generative AI models, Temporal Fusion Transformer (TFT) and Variational Autoencoders (VAEs), to reduce complex patterns into lower-dimensional latent spaces and visualize them in 2D using dimensionality reduction techniques such as PCA, t-SNE, and UMAP with DBSCAN. These visualizations, presented through coordinated and interactive views and tailored glyphs, enable intuitive exploration of complex multivariate temporal patterns, identifying patterns’ similarities and uncover their potential correlations for a better interpretability of the AI outputs. The framework is demonstrated through a case study on power grid signal data, where it identifies multi-label grid event signatures, including faults and anomalies with diverse root causes. Additionally, novel metrics and visualizations are introduced to validate the models and assess the performance, efficiency, and consistency of latent maps generated by VAE, which have been utilized in prior studies for latent space cartography and used as a benchmark in this study, and the emerging TFT architecture under various configurations. These analyses provide actionable insights for model parameter tuning and reliability improvements. Comparative results highlight that TFT achieves shorter run times and superior scalability to diverse time-series data shapes compared to VAE. This work advances fault diagnosis in multivariate time series, fostering explainable AI to support critical system operations.

Explainable AI↗
DOE OSTI2025

Explainable Machine Learning for Functional Data

Black-box machine learning models are recognized as useful tools for prediction applications, but the algorithmic complexity of some models causes interpretation challenges. Explainability methods have been proposed to provide insight into these models, but there is little research focused on supervised modeling with functional data inputs. We argue that, especially in applications of high consequence, it is important to explicitly model the functional dependence in a black-box analysis to not obscure or misrepresent patterns in explanations. As such, we propose the V ariable importance E xplainable E lastic S hape A nalysis (VEESA) pipeline for training supervised machine learning models with functional inputs. The pipeline is an analysis process that includes the data preprocessing, modeling, and post-hoc explanations. The preprocessing is done using elastic functional principal components analysis, which accounts for vertical and horizontal variability in functional data and, ultimately, allows for explanations in the original data space that identify the important functional variability without bias due to correlated variables. Here, we demonstrate the pipeline on two high-consequence applications: explosives classification for national security and inkjet printer identification in forensic science. The applications exhibit the VEESA pipeline’s ability to provide an understanding of the characteristics of the functional data useful for prediction. Code for implementing the pipeline is available in the veesa R package (and supplemental python code).

Elastic Shape Analysis↗
NASA NTRS2023

Explainable deep learning for insights in El Niño and river flows

The El Niño Southern Oscillation (ENSO) is a semi-periodic fluctuation in sea surface temperature (SST) over the tropical central and eastern Pacific Ocean that influences interannual variability in regional hydrology across the world through long-range dependence or teleconnections. Recent research has demonstrated the value of Deep Learning (DL) methods for improving ENSO prediction as well as Complex Networks (CN) for understanding teleconnections. However, gaps in predictive understanding of ENSO-driven river flows include the black box nature of DL, the use of simple ENSO indices to describe a complex phenomenon and translating DL-based ENSO predictions to river flow predictions. Here we show that eXplainable DL (XDL) methods, based on saliency maps, can extract interpretable predictive information contained in global SST and discover SST information regions and dependence structures relevant for river flows which, in tandem with climate network constructions, enable improved predictive understanding. Our results reveal additional information content in global SST beyond ENSO indices, develop understanding of how SSTs influence river flows, and generate improved river flow prediction, including uncertainty estimation. Observations, reanalysis data, and earth system model simulations are used to demonstrate the value of the XDL-CN based methods for future interannual and decadal scale climate projections.

SST↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2024

Explainable AI classification for parton density theory

Quantitatively connecting properties of parton distribution functions (PDFs, or parton densities) to the theoretical assumptions made within the QCD analyses which produce them has been a longstanding problem in HEP phenomenology. To confront this challenge, we introduce an ML-based explainability framework, XAI4PDF, to classify PDFs by parton flavor or underlying theoretical model using ResNet-like neural networks (NNs). By leveraging the differentiable nature of ResNet models, this approach deploys guided backpropagation to dissect relevant features of fitted PDFs, identifying x-dependent signatures of PDFs important to the ML model classifications. By applying our framework, we are able to sort PDFs according to the analysis which produced them while constructing quantitative, human-readable maps locating the x regions most affected by the internal theory assumptions going into each analysis. This technique expands the toolkit available to PDF analysis and adjacent particle phenomenology while pointing to promising generalizations.

Artificial Intelligence↗
DOE OSTI2025

Explainable multi-fidelity Bayesian neural network for distribution system state estimation

Distribution System State Estimation (DSSE) is frequently constrained by limited real-time measurements, the uncertainties introduced by distributed energy resources, and the presence of bad data. To address them, this paper proposes an enhanced Multi-Fidelity Bayesian Neural Network (MFBNN) DSSE approach. A low-fidelity layer based on a Deep Neural Network (DNN) is first pre-trained on pseudo-measurement data to learn fundamental state features. Subsequently, a high-fidelity Bayesian Neural Network (BNN) layer leverages limited but high-quality real-time measurements to refine these features, thereby achieving accurate DSSE. Additionally, the deep SHapley Additive exPlanation (SHAP) is developed to quantify the influence of measurement data on DSSE through dual perspectives of global feature importance and local nodal contributions, establishing a hierarchical explainability framework for machine learning-based DSSE. Comparative studies conducted on the IEEE 13-bus system and a real-world 2135-node system from Dominion Energy demonstrate that the proposed method excels in estimation accuracy, even under situations of high noise levels, bad data, and missing data. Further comparisons with Weighted Least Squares (WLS) and other machine learning-based DSSE approaches verify that the proposed framework offers higher accuracy, improved interpretability, and enhanced robustness.

Bad data↗
DOE OSTI2025

Explaining drivers of housing prices with nonlinear hedonic regressions

Housing markets play a critical role in shaping the spatial and demographic evolution of urban areas. Simulating housing price dynamics can enhance projections of future urban development outcomes. However, traditional hedonic regressions for housing prices, which neglect nonlinear interactions among explanatory variables, often exhibit limited predictive performance. While machine learning (ML) methods can provide a more flexible representation of the relationships between predictors, they are often regarded as “black boxes” due to their complexity and lack of transparency. Interpretable ML techniques provide a promising route by combining the flexibility of ML methods with approaches to analyze the relationships between inputs and outputs. In this study, we employ interpretable ML to analyze the patterns driving the housing market in Baltimore, Maryland, USA. We train an Artificial Neural Network (ANN) to predict Baltimore housing prices based on structural characteristics (e.g., home size, number of stories) and locational attributes (e.g., distance to the city center). We then conduct sensitivity and Partial Dependence Plot (PDP) analyses to interpret the fitted ANN model. We find that the ML model achieves higher predictive accuracy and explains 16 % more of housing price variance than a traditional linear regression model. The interpretable ML model also reveals more nuanced and realistic nonlinear relationships between housing sales price and predictors as well as interactive effects underlying Baltimore home price dynamics. For instance, while the linear model indicates a steady housing price increase over time, our interpretable ML model detects a post-2008 decline, with smaller properties experiencing the sharpest drop.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗
DOE OSTI2025

Increasing the Scale of the Mass Spectrometry Query Language Compendium with Explainable AI

A significant bottleneck in metabolomics data interpretation is the effective use of domain knowledge to assign structural information based on fragmentation patterns. The mass spectrometry query language (MassQL) aims to make this process accessible and applicable across multiple analysis platforms. While advanced computational methods are capable of predicting compound structures from fragmentation data, AI/ML approaches often rely on complex, opaque criteria that are difficult to interpret or modify. As a result, their predictive patterns cannot be readily translated into human-readable rules, such as those used in MassQL. Here, in this study, we introduce ChemEcho, a machine learning embedding method that converts tandem mass spectrometry data into sparse feature vectors containing peak and neutral mass subformulae to enhance explainable AI/ML-based methods. An advantage of this approach is that decision trees trained using these feature vectors can be directly translated to MassQL. Using a battery of decision trees trained using ChemEcho embeddings to predict molecular attributes, we generated over 1500 MassQL queries for 765 molecular features and evaluated their precision and recall. From these queries, the 50 highest-performing queries were integrated into the MassQL compendium. This set of generated MassQL queries included environmentally and biologically relevant classes such as PFAS and molecules containing phosphate or sulfate substructures. To illustrate the impact these queries would have on a typical metabolomics experiment, these MassQL queries were applied to a public metabolomics data set─resulting in a marked increase in the structural information derived from tandem mass spectra. Access and reuse of these queries is expected to enhance structural annotation in untargeted experiments, leading to more specific claims and advancing many applications in metabolomics.

Harwood, Thomas V. [USDOE Joint Genome Institute (↗
DOE OSTI2024

Microbial Proxies for Anoxic Microsites Vary with Management and Partially Explain Soil Carbon Concentration

Anoxic microsites are potentially important but unresolved contributors to soil organic carbon (C) storage. How anoxic microsites vary with soil management and the degree to which anoxic microsites contribute to soil C stabilization remain unknown. Sampling from four long-term agricultural experiments in the central United States, we examined how anoxic microsites varied with management (e.g., cultivation, tillage, and manure amendments) and whether anoxic microsites determine soil C concentration in surface (0–15 cm) soils. We used a novel approach to track anaerobe habitat space and, hence, anoxic microsites using DNA copies of anaerobic functional genes over a confined volume of soil. No-till practices inconsistently increased anoxic microsite extent compared to conventionally tilled soils, and within one site organic matter amendments increased anaerobe abundance in no-till soils. Across all long-term tillage trials, uncultivated soils had ~2–4 times more copies of anaerobic functional genes than their cropland counterparts. Finally, anaerobe abundance was positively correlated to soil C concentration. Even when accounting for other soil C protection mechanisms, anaerobe abundance, our proxy for anoxic microsites, explained 41% of the variance and 5% of the unique variance in soil C concentration in cropland soils, making anoxic microsites the strongest management-responsive predictor of soil C concentration. Our results suggest that careful management of anoxic microsites may be a promising strategy to increase soil C storage within agricultural soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Photolytic activation of Ni (II) X 2 L explains how Ni-mediated cross coupling begins

Nickel photocatalysis has recently become vital to organic synthesis, but how the Ni (II) X 2 L pre-catalyst (X = Cl, Br; L = bidentate ligand) becomes activated to Ni (I) XL has remained puzzling and is typically addressed on a case-by-case basis. Here, we reveal a general mechanism where light induces photolysis of the Ni (II) -X bond, either via direct excitation or triplet energy transfer. Photolysis produces Ni (I) XL and a halogen radical, X*. Subsequent hydrogen atom abstraction, often from the solvent, produces a C(sp 3 ) radical, R*, that recombines with Ni (I) to form organonickel(II) complexes, Ni (II) XRL. Rather than acting as a loss pathway, Ni (II) XRL behaves as a light-activated reservoir of Ni (I) via photolysis of the Ni (II) -C bond. These results explain the role of the solvent in protecting the catalyst from off-cycle dimerization, demonstrate that two photons are often required to drive the reaction, and show how tuning the ligand can control the concentration of active Ni (I) species.

08 HYDROGEN↗
DOE OSTI2024

Global burned area increasingly explained by climate change

Fire behaviour is changing in many regions worldwide. However, nonlinear interactions between fire weather, fuel, land use, management and ignitions have impeded formal attribution of global burned area changes. Here, in this work, we demonstrate that climate change increasingly explains regional burned area patterns, using an ensemble of global fire models. The simulations show that climate change increased global burned area by 15.8% (95% confidence interval (CI) [13.1–18.7]) for 2003–2019 and increased the probability of experiencing months with above-average global burned area by 22% (95% CI [18–26]). In contrast, other human forcings contributed to lowering burned area by 19.1% (95% CI [21.9–15.8]) over the same period. Moreover, the contribution of climate change to burned area increased by 0.22% (95% CI [0.22–0.24]) per year globally, with the largest increase in central Australia. Our results highlight the importance of immediate, drastic and sustained GHG emission reductions along with landscape and fire management strategies to stabilize fire impacts on lives, livelihoods and ecosystems.

54 ENVIRONMENTAL SCIENCES↗