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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Unified Framework to Reconcile Different Approaches of Modeling Transpiration Response to Water Stress: Plant Hydraulics, Supply Demand Balance, and Empirical Soil Water Stress Function

Plant responses to water stress is a major uncertainty to predicting terrestrial ecosystem sensitivity to drought. Different approaches have been developed to represent plant water stress. Empirical approaches (the empirical soil water stress (or Beta) function and the supply-demand balance scheme) have been widely used for many decades; more mechanistic based approaches, that is, plant hydraulic models (PHMs), were increasingly adopted in the past decade. However, the relationships between them—and their underlying connections to physical processes—are not sufficiently understood. This limited understanding hinders informed decisions on the necessary complexities needed for different applications, with empirical approaches being mechanistically insufficient, and PHMs often being too complex to constrain. Here we introduce a unified framework for modeling transpiration responses to water stress, within which we demonstrate that empirical approaches are special cases of the full PHM, when the plant hydraulic parameters satisfy certain conditions. We further evaluate their response differences and identify the associated physical processes. Finally, we propose a methodology for assessing the necessity of added complexities of the PHM under various climatic conditions and ecosystem types, with case studies in three typical ecosystems: a humid Midwestern cropland, a semi-arid evergreen needleleaf forest, and an arid grassland. Notably, Beta function overestimates transpiration when VPD is high due to its lack of constraints from hydraulic transport and is therefore insufficient in high VPD environments. With the unified framework, we envision researchers can better understand the mechanistic bases of and the relationships between different approaches and make more informed choices.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

On the Prediction of Aerosol-Cloud Interactions Within a Data-Driven Framework

Aerosol-cloud interactions (ACI) pose the largest uncertainty for climate projection. Among many challenges of understanding ACI, the question of whether ACI can be deterministically predicted has not been explicitly answered. Here we attempt to answer this question by predicting cloud droplet number concentration N c from aerosol number concentration N a and ambient conditions using a data-driven framework. We use aerosol properties, vertical velocity fluctuations, and meteorological states from the ACTIVATE field observations (2020–2022) as predictors to estimate N c . We show that the campaign-wide N c can be successfully predicted using machine learning models despite the strongly nonlinear and multi-scale nature of ACI. However, the observation-trained machine learning model fails to predict N c in individual cases while it successfully predicts N c of randomly selected data points that cover a broad spatiotemporal scale. This suggests that, within a data-driven framework, the N c prediction is uncertain at fine spatiotemporal scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The System for Classification of Low-Pressure Systems (SyCLoPS): An All-In-One Objective Framework for Large-Scale Data Sets

We propose the first unified objective framework (SyCLoPS) for detecting and classifying all types of low-pressure systems (LPSs) in a given data set. We use the state-of-the-art automated feature tracking software TempestExtremes (TE) to detect and track LPS features globally in ERA5 and compute 16 parameters from commonly found atmospheric variables for classification. A Python classifier is implemented to classify all LPSs at once. The framework assigns 16 different labels (classes) to each LPS data point and designates four different types of high-impact LPS tracks, including tracks of tropical cyclone (TC), monsoonal system, subtropical storm and polar low. The classification process involves disentangling high-altitude and drier LPSs, differentiating tropical and non-tropical LPSs using novel criteria, and optimizing for the detection of the four types of high-impact LPS. A comparison of our labels with those in the International Best Track Archive for Climate Stewardship (IBTrACS) revealed an overall accuracy of 95% in distinguishing between tropical systems, extratropical cyclones, and disturbances. SyCLoPS produces a better TC detection skill compared to the previous algorithms, highlighted by an approximately 6% reduction in the false alarm rate compared to the previous TE algorithm. The vertical cross section composite of the four types of high-impact LPS we detect each shows distinct structural characteristics. Finally, we demonstrate that SyCLoPS is valuable for investigating various aspects of LPSs in climate data, such as the evolution of a single LPS track, patterns of LPS frequencies, and precipitation or wind influence associated with a particular LPS class.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Novel Framework to Project the Permafrost Fate With Explicit Quantification of Soil Property and Future Climate Uncertainties

This study develops a novel general framework to project the permafrost fate with rigorous uncertainty quantification to assess dominant sources. Borehole temperature records from three sites in the Russian western Arctic are used to constrain the uncertainty of a high‐fidelity freeze‐thaw model. Projections from 9 Global Climate Models (GCM) are stochastically downscaled to generate future trajectories of surface ground heat flux. Under the two emission scenarios SSP2‐4.5 and SSP5‐8.5, the projected average thawing depths by 2100 vary from 0.4 to 14.4 m or 2.1 to 17.7 m, and the increase in the top 10 m average temperature from 2015 to 2100 is 1.2–2.7°C or 1.9–3.0°C. The results show that the freeze‐thaw model uncertainty can sometimes dominate over that of GCM outputs, calling for site‐specific information to improve model accuracy. The framework is applicable for understanding permafrost degradation and related uncertainties at larger scales.

Bayesian downscaling↗
DOE OSTI2025

A Machine Learning Framework for Predicting Microphysical Properties of Ice Crystals From Cloud Particle Imagery

The microphysical properties of ice crystals are important because they significantly alter the radiative properties and spatiotemporal distributions of clouds, which in turn strongly affect Earth's climate. However, it is challenging to measure key properties of ice crystals, such as mass or morphological features. Here, we present a proof-of-concept framework for predicting three-dimensional (3D) microphysical properties of ice crystals from in situ two-dimensional (2D) imagery. First, we computationally generated synthetic ice crystals using 3D modeling software along with geometric parameters estimated from the 2021 Ice Cryo-Encapsulation Balloon (ICEBall) field campaign. Then, we used synthetic crystals to train machine learning (ML) models to predict effective density ($ρ_e$), effective surface area ($A_e$), and number of bullets ($N_b$) from synthetic rosette imagery. On unseen synthetic images, our ML models accurately predicted ice crystal properties. ResNet-18 performed best, achieving $R^2$ values of 0.99 and 0.98 for $ρ_e$ and $A_e$, respectively, and MAE of 0.10 for mathematical equation in single view tasks. Stereo view ResNet-18 further reduced RMSE by 40% for $ρ_e$ and $A_e$ and reduced MAE by 0.08 for $N_b$. This work provides a novel ML-driven framework for estimating ice microphysical properties from in situ imagery, which will allow for downstream constraints on microphysical parameterizations, such as the mass-size relationship.

Ko, J. [Columbia Univ., New York, NY (United State↗
DOE OSTI2024

A linear response framework for quantum simulation of bosonic and fermionic correlation functions

Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green’s functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A cell type-aware framework for nominating non-coding variants in Mendelian regulatory disorders

Abstract Unsolved Mendelian cases often lack obvious pathogenic coding variants, suggesting potential non-coding etiologies. Here, we present a single cell multi-omic framework integrating embryonic mouse chromatin accessibility, histone modification, and gene expression assays to discover cranial motor neuron (cMN)cis-regulatory elements and subsequently nominate candidate non-coding variants in the congenital cranial dysinnervation disorders (CCDDs), a set of Mendelian disorders altering cMN development. We generate single cell epigenomic profiles for ~86,000 cMNs and related cell types, identifying ~250,000 accessible regulatory elements with cognate gene predictions for ~145,000 putative enhancers. We evaluate enhancer activity for 59 elements using an in vivo transgenic assay and validate 44 (75%), demonstrating that single cell accessibility can be a strong predictor of enhancer activity. Applying our cMN atlas to 899 whole genome sequences from 270 genetically unsolved CCDD pedigrees, we achieve significant reduction in our variant search space and nominate candidate variants predicted to regulate known CCDD disease genesMAFB, PHOX2A, CHN1, andEBF3– as well as candidates in recurrently mutated enhancers through peak- and gene-centric allelic aggregation. This work delivers non-coding variant discoveries of relevance to CCDDs and a generalizable framework for nominating non-coding variants of potentially high functional impact in other Mendelian disorders.

Science & Technology - Other Topics↗
DOE OSTI2025

The neurobench framework for benchmarking neuromorphic computing algorithms and systems

Neuromorphic computing shows promise for advancing computing efficiency and capabilities of AI applications using brain-inspired principles. However, the neuromorphic research field currently lacks standardized benchmarks, making it difficult to accurately measure technological advancements, compare performance with conventional methods, and identify promising future research directions. This article presents NeuroBench, a benchmark framework for neuromorphic algorithms and systems, which is collaboratively designed from an open community of researchers across industry and academia. NeuroBench introduces a common set of tools and systematic methodology for inclusive benchmark measurement, delivering an objective reference framework for quantifying neuromorphic approaches in both hardware-independent and hardware-dependent settings. For latest project updates, visit the project website (neurobench.ai).

Yik, Jason [Harvard Univ., Cambridge, MA (United S↗
DOE OSTI2025

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML training. In this study, we report a data-efficient, deep-learning framework for molecular discovery that integrates a coarse-grained functional-group representation with a self-attention mechanism to capture intricate chemical interactions. Our approach exploits group-contribution concepts to create a graph-based intermediate representation of molecules, serving as a low-dimensional embedding that substantially reduces the data demands typically required for training. Using a self-attention mechanism to learn the subtle but highly relevant chemical context of functional groups, the method proposed here consistently outperforms existing approaches for predictions of multiple thermophysical properties. In a case study focused on adhesive polymer monomers, we train on a limited dataset comprising only 6,000 unlabeled and 600 labeled monomers. The resulting chemistry prediction model achieves over 92% accuracy in forecasting properties directly from SMILES strings, exceeding the performance of current state-of-the-art techniques. Furthermore, the latent molecular embedding is invertible, enabling the design pipeline to automatically generate new monomers from the learned chemical subspace. We illustrate this functionality by targeting several properties, including high and low glass transition temperatures (Tg), and demonstrate that our model can identify new candidates with values that surpass those in the training set. The ease with which the proposed framework navigates both chemical diversity and data scarcity offers a promising route to accelerate and broaden the search for functional materials.

Han, Ming [Univ. of Chicago, IL (United States)]↗
DOE OSTI2024

Trace benzene capture by decoration of structural defects in metal–organic framework materials

Abstract Capture of trace benzene is an important and challenging task. Metal–organic framework materials are promising sorbents for a variety of gases, but their limited capacity towards benzene at low concentration remains unresolved. Here we report the adsorption of trace benzene by decorating a structural defect in MIL-125-defect with single-atom metal centres to afford MIL-125-X (X = Mn, Fe, Co, Ni, Cu, Zn; MIL-125, Ti 8 O 8 (OH) 4 (BDC) 6 where H 2 BDC is 1,4-benzenedicarboxylic acid). At 298 K, MIL-125-Zn exhibits a benzene uptake of 7.63 mmol g −1 at 1.2 mbar and 5.33 mmol g −1 at 0.12 mbar, and breakthrough experiments confirm the removal of trace benzene (from 5 to <0.5 ppm) from air (up to 111,000 min g −1 of metal–organic framework), even after exposure to moisture. The binding of benzene to the defect and open Zn(II) sites at low pressure has been visualized by diffraction, scattering and spectroscopy. This work highlights the importance of fine-tuning pore chemistry for designing adsorbents for the removal of air pollutants.

Chemistry↗
DOE OSTI2026

An AI-driven framework for evaluating local and state authorities’ permitting processes

The demand for new energy infrastructure is increasing across the United States, but heterogenous permitting processes and embedded requirements across different local jurisdictions can cause project delays, increase “soft costs,” and hinder developer expansion. This study analyzes the variability in local permitting requirements across the U.S. and develops a quantitative approach to describe their clarity and effectiveness in enabling infrastructure project development. By using an Energy Language Model (ELM), a large language model (LLM) for energy technologies, we systematically gathered permitting information from nearly 300 state-, county-, and city-level documents, creating a structured dataset of requirements and procedures on an unprecedented scale and speed. Our analysis revealed that local (city and county) permitting requirement documents are underrepresented compared to state-level guidance documents, which can impede timely and cost-effective installation of new electric infrastructure. Our validation process showed that the final database has an accuracy of approximately 95%. We, further, created a new quantitative method to score permitting requirements for clarity and efficiency, with electric vehicle supply equipment as an initial use case. The average local permitting document scored a 1.8 out of 5, which we interpret as meaning that half of the requirements developers face when installing electric infrastructure are ambiguous, increasing both cost and time. We also created a “Generalized Permit Process”, highlighting common procedural steps and identifying specific opportunities for municipalities to improve their documentation. This research establishes a systematic and scalable framework for evaluating the complexities of local infrastructure permitting processes by combining LLM-powered data collection and quantitative scoring. The framework enables policymakers and developers to identify and mitigate procedural bottlenecks, with the expectation that these improvements can accelerate application review and approval, reduce project costs, and expedite connection to utility distribution grids. As a foundational approach for streamlining local project development processes, this study’s methods are intended to be extended to a wide range of energy applications.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

A Representation Fusion Framework for Decoupling Diagnostic Information in Multimodal Learning

Modern medicine increasingly relies on multimodal data, ranging from clinical notes to imaging and genomics, to guide diagnosis and treatment. However, integrating these heterogeneous data sources in a principled and interpretable manner remains a major challenge. We present MODES (Multi-mOdal Disentangled Embedding Space), a representation fusion framework that explicitly separates shared and modality-specific factors of variation, offering a structured latent space for multimodal information that improves both prediction and interpretability. By leveraging pre-trained unimodal foundation models, MODES mitigates the dependency on extensive paired datasets, crucial in data-scarce clinical settings. We introduce a masking strategy that optimizes representation dimensionality by eliminating low-information dimensions, to achieve compact, information-rich representations. Our framework demonstrates superior performance in predicting diagnoses and phenotypes compared to unimodal and conventional fusion models. MODES also enables robust diagnostic inference in missing data scenarios, offering an opportunity toward interpretable and efficient multimodal diagnostics in personalized healthcare.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

A human-in-the-loop explanation framework for morphologically transparent AI predictions from whole-slide images

Deep learning models enable the prediction of clinical endpoints from whole-slide images (WSIs), but many such models function as “black boxes”, lacking transparency about whether and which histomorphological patterns drive their predictions, hindering interpretability and clinical adoption. Here we propose a human-in-the-loop explanation framework, MorphoXAI, which provides both local and global interpretability for deep learning models by incorporating human-expert interpretations. At the global level, it reveals the histomorphological patterns on which the model consistently relies to distinguish between classes of WSIs, as well as the patterns associated with confusion between classes. At the local level, it indicates which of these patterns are used in the prediction of an individual WSI and which regions within the slide correspond to such patterns. We validated our method across multiple deep learning–based WSI analysis tasks spanning different tissue types. The results show that our framework generates explanations that accurately reflect the histomorphology underlying the model’s predictions at both global and local levels. For interpretability and clinical utility in diagnostic contexts, human evaluation results showed that our explanations were easy to interpret, rich in diagnostic features, and directly helpful for diagnostic decision-making, thereby enhancing pathologist-AI collaboration. Our work highlights that unifying global and local explanations and grounding them in expert-interpreted morphology enhances the interpretability and verifiability of deep learning models, thereby facilitating the transparent deployment of such models in clinical practice.

Lou, Peiliang↗
DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗
DOE OSTI2026

A mathematical framework for thermodynamic computing with applications to chemical reaction networks

The widespread adoption of energy-intensive computing applications has led to a growing need for energy-efficient computing approaches. Thermodynamic computing offers a promising approach for low-energy computation by leveraging the intrinsic computational capabilities of physical, chemical, or biological systems. However, the mathematical foundations of thermodynamic computing require further development to fully realize the potential energy efficiencies, as well as to assess factors like noise and operational speed. In this paper, we establish a mathematical framework for utilizing thermodynamic processes to perform fundamental operations, including addition, subtraction, multiplication, and division. We highlight the use of chemical reactions as potential computational units and explore synthetic chemical and biochemical systems as practical implementations. Additionally, we demonstrate how these principles can be applied to solving complex mathematical problems, such as ordinary differential equations (ODEs) and suggest the necessary components to implement the thermodynamic computing framework using chemical reactions based in a microfluidic device. This work enhances our understanding of thermodynamic processes for natural computing as a basis for scalable, energy-efficient computation in paradigm disruptive next-generation systems.

Cannon, William R. [Pacific Northwest National Lab↗
DOE OSTI2026

A variational framework for residual-based adaptivity in neural PDE solvers and operator learning

Residual-based adaptive strategies are widely used in scientific machine learning yet remain largely heuristic. We introduce a variational framework that formalizes these methods through convex transformations of the residual, where different transformations correspond to distinct objective functionals. For instance, exponential weights target uniform error minimization, while linear weights recover quadratic error minimization. This perspective reveals adaptive weighting as a means of selecting sampling distributions that optimize a primal objective, directly linking discretization choices to error metrics. This principled approach yields three key benefits: it enables systematic design of adaptive schemes, reduces discretization error by lowering estimator variance, and enhances learning dynamics by improving gradient signal-to-noise ratio. Extending the framework to operator learning, we demonstrate substantial performance gains across diverse optimizers and architectures. Our results provide a theoretical perspective for residual-based adaptivity and establish a foundation for principled discretization and training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A simulation framework for evaluating electronic order workflows in integrated health records

Electronic health record (EHR) systems are critical to modern healthcare delivery, yet the dynamic workflows that govern electronic order processing remain underexplored. Inefficiencies in these digital pathways can cause delays in care, repetitive workloads, and even patient harm. This study presents a discrete-event simulation framework used to reconstruct and evaluate EHR-based order workflows in a large integrated healthcare system. Using real-world data extracted from the Veterans Health Administration’s Corporate Data Warehouse, the authors mapped order events to standardized state transitions and modeled their progression across different facilities of varying complexity levels. After being calibrated with empirical distributions of transition times and validated against observed time-in-system metrics, the simulation demonstrates close alignment with historical performance. Scenario analyses reveal that resource capacity constraints significantly amplify the impact of electronic order surges, which are reflected in the disproportionate growth in backlogs and processing delays. Adjustments in transition probabilities further increased recirculation and extended workflow paths. Network-based analysis identified Reserved, InProgress, and Completed as structurally critical states that function as hubs within the process network but the transitions in-between also act as major bottlenecks. These results showcased the effectiveness of simulation-based approaches in monitoring EHR order processing performance and evaluating consequences of workflow changes on healthcare network resources planning. The proposed simulation framework provides a scalable data-driven tool to support operational decision-making and improve the efficiency of electronic order management in complex healthcare environments.

Engineering↗