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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 253 records · Page 14

3D reconstruction and neural rendering for adversarial machine learning

While evasion attacks on computer vision systems have been widely studied, creating attacks that remain effective under significant changes in viewpoint continues to be challenging. Traditional approaches often rely on affine transformations of images, but these approaches degrade at larger perspective shifts and often produce unrealistic or ineffective perturbations. Recent methods use differentiable renderers to improve viewpoint robustness, but they typically depend on manually constructed 3D models. We introduce a semi-automated pipeline that generates physically printable and perspective-invariant adversarial patches using only a small set of 2D images. Our method integrates 3D reconstruction, neural rendering, adversarial patch optimization, and an object detection victim model into a unified workflow. We use 2D Gaussian Splatting for high fidelity mesh reconstruction and FlexPara for surface parameterization that produces texture maps suitable for patch editing. Together, these components form a fully differentiable pipeline in PyTorch3D that links texture modification to model outputs, enabling efficient optimization of patches that remain effective across many viewpoints. The complete process, from image capture to patch printing and physical evaluation, can be completed within a few hours. We demonstrate the effectiveness of the resulting patches through attacks on the YOLOv8 object detection model and discuss remaining challenges and opportunities for improving robustness and scalability.

Singhvi, Vivaan [ORNL] (ORCID:0009000586288221)↗

Uncertainty-Aware Machine Learning for Small-Angle X-ray Scattering Analysis in Autonomous Experimentation

Small-angle X-ray scattering (SAXS) is a powerful high-throughput characterization tool for probing nanoscale structure in native sample environments, providing real-time morphological information such as nanoparticle size and shape during synthesis. However, automated SAXS data analysis for extracting meaningful structural parameters is non-trivial and remains a bottleneck in closed-loop experimentation towards autonomous materials discovery, which demands fast, reliable, and uncertainty-aware data analysis. Here, we develop a machine-learning approach for automated SAXS analysis tailored to closed-loop nanoparticle synthesis. A Random Forest (RF) regression model is trained on 100,000 synthetic SAXS curves generated from polydisperse spherical nanoparticles with realistic background contributions. Using normalized one-dimensional SAXS intensity profiles as input, the RF model directly predicts nanoparticle radius, size polydispersity, and background parameters, while the ensemble standard deviation across trees provides built-in uncertainty quantification (UQ). On synthetic data, we show that combining fit-quality metrics (R 2 , MAE) with thresholds on prediction uncertainty reliably identifies accurate parameter estimates without access to ground truth. We then apply the trained model to 365 experimental SAXS profiles of citrate-reduced gold nanoparticles synthesized using an automated droplet-flow microreactor with in situ SAXS at a synchrotron beamline, classifying the results into high- and low-confidence subsets based on UQ metrics. Finally, we integrate RF-based SAXS analysis into a simulated closed-loop optimization campaign using Gaussian process Bayesian optimization to minimize nanoparticle polydispersity, benchmarking against conventional automated Levenberg–Marquardt fitting. The RF-guided campaign exhibits substantially faster convergence and lower relative opportunity cost (∼0.07 vs ∼0.3), demonstrating that uncertainty-aware machine-learning SAXS analysis significantly enhances the efficiency and robustness of autonomous nanomaterials synthesis workflows.

Bayesian optimization↗

Optimizing Cryo-Focused Pyrolysis GC/MS for Tracing Soil Organic Matter Across Diverse Ecosystems

The cycling of organic matter in terrestrial soils and sediments is central to a range of biogeochemical processes that regulate nutrient cycling, crop productivity, trace gas emissions, and contaminant transport. Pyrolysis-gas chromatography/mass spectrometry (py-GC/MS) is a powerful tool for characterizing bulk soil organic matter (SOM) at the molecular level. In this study, we used a cryo-focused py-GC/MS system to analyze soil samples from seven diverse ecosystems: vernal pool, prairie pothole, temperate forest, tropical forest, tundra, wildfire-affected boreal forest, and grassland. We addressed a key bottleneck in molecular-level SOM characterization by developing an automated data analysis pipeline to optimize py-GC/MS and complementary evolved gas analysis/mass spectrometry (EGA/MS) methods, incorporating advanced tools for peak deconvolution, developing a custom compound class library, and implementing fragmentation spectrum-based molecular networking for the first time. This improved workflow was applied to soil samples from all seven ecosystems, including multiple depths and density fractions. Our findings demonstrate that ecosystem type plays a dominant role in shaping compositional differences in SOM. We also identified trends in the source of SOM compounds (e.g., microbial vs plantderived) across soil depth and density fractions, which are critical for understanding persistence and turnover of SOM. Our molecular networking analysis indicated that although many compounds are widespread across ecosystems, others are restricted to specific environments, such as wetlands. This underscores the utility of molecular-level data in elucidating the complexity of SOM composition and the environmental drivers that shape it. Such molecular-level insights can deepen our knowledge of biogeochemical SOM cycles.

54 ENVIRONMENTAL SCIENCES↗

Online Detection of Power Grid Anomalies via Federated Learning

Data from sensors is critical for advanced applica- tions that support efficient, reliable, and resilient electric grid operations. Historically, data from phasor measurement units (PMU) has been utilized to develop a wide variety of wide area control and protection applications suitable for power grid control centers. However, until now, most of these could not be deployed for automated operations due to a set of data corruption challenges and uncertainty in the incoming data pipeline. In this paper, we address the problem of detecting different variety of anomalies that are evident in different high- speed power grid measurements. The paper discusses a workflow for handling problems with data acquisition and highlights some of the key findings suitable for anomaly detection in a centralized and distributed environment. The effectiveness of the proposed method was demonstrated with results utilizing realistic PMU datasets

Shinkle, Matthew W.↗

JGI Plant Transformation Workshop, May 20-21, 2025

Domestic biomass crops such as sorghum, switchgrass, Miscanthus, and poplar can provide United States industries with renewable feedstocks while also supporting low-input farming systems and strengthening supply chains for biofuels, biochemicals and biomaterials. The U.S. leads globally in biomass crop genomics, yet progress in engineering traits is constrained by slow, genotype-dependent transformation methods and lengthy Design-Build-Test-Learn (DBTL) cycles. At a May 2025 workshop, a panel of experts recommended establishing a DOE Plant Transformation Capability (PTC) to overcome these barriers. The PTC would unite two missions: advancing research to achieve genotype-independent, automated methods, and delivering scalable transformation services through a user-facility model. With expected gains of 10–100x in efficiency, including transformation and cost reduction, the PTC would accelerate the path from discovery to engineered plants, expand community access and training, and support downstream applications and workflows including field trials and regulatory navigation. By enabling rapid and predictable crop engineering, the PTC would strengthen U.S. supply chains, enhance industrial competitiveness, and ensure that DOE’s genomic investments deliver national impact.

09 BIOMASS FUELS↗

DIVA/DeviceEditor v6.1.2

DIVA is an end-to-end DNA design and construction management platform that streamlines how researchers design, build, and receive sequence-verified DNA constructs. Through a web-based BioCAD interface (DeviceEditor), researchers independently design DNA constructs and submit them to a centralized queue with a single action. Designs progress transparently through standardized states which allow researchers to track status and access finished constructs via a central DNA repository. Submitted designs are reviewed by dedicated staff for feasibility and optimization, reducing costly failures and improving downstream execution. Automated DNA assembly software optimizes construction strategies by reusing existing parts where possible and sourcing synthetic DNA only when needed. Standardized, sequence-agnostic assembly methods enable many independent constructs to be built in parallel using lab automation, dramatically increasing throughput. High-throughput next-generation sequencing is used to verify construct accuracy, with flexible platforms selected based on task requirements. Throughout the process, detailed success and failure data are captured and analyzed, enabling continuous improvement of assembly protocols. Compared to traditional, manual DNA construction workflows, DIVA offers higher scalability, transparency, reproducibility, and data-driven optimization.

Plahar, Hector [Lawrence Berkeley National Laborat↗

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗

Exocortex Network for AI-Augmented Human-Led Scientific Expedition

AI advances in science can be viewed along two main directions with a fluid boundary: enhancing efficiency through automation and smart tools to accelerate tasks that humans can already perform; and enabling exploration into uncharted territories and potentially toward AGI. These advances manifest in the AI cognitive core through the development and explainability of foundation models; in the physical embodiment of instruments and facilities; and in the integrated agency of AI workflows exemplified by the science exocortex. To address the role of humans in this evolving landscape, in this Perspective, we suggest a third direction: the development of personalized agents that form human-centered networks, supporting both efficiency and exploration while ensuring that AI remains aligned with human vision.

97 MATHEMATICS AND COMPUTING↗

Virtual Engineering: Python framework for engineering process design

Virtual Engineering (VE) is a Python software framework designed to accelerate the research and development of engineering processes that are fundamentally defined by multiple unit operations executed in series. VE supports a wide variety of different multi-physics models and integrates them to simulate a complete end-to-end process. To automate the execution of this model sequence, VE provides (i) a robust method to communicate between models, (ii) a high-level, user-friendly interface to set model parameters and enable optimization, and (iii) an overall model-agnostic approach that allows new computational units to be swapped in and out of workflows. Although the VE framework was developed to support the biochemical conversion of biomass to fuel, we have designed each component to easily accommodate new domains and unit models.

09 BIOMASS FUELS↗

Reductive Analysis with Compiler-Guided Large Language Models for Input-Centric Code Optimizations

Input-centric program optimization aims to optimize code by considering the relations between program inputs and program behaviors. Despite its promise, a long-standing barrier for its adoption is the difficulty of automatically identifying critical features of complex inputs. This paper introduces a novel technique, reductive analysis through compiler-guided Large Language Models (LLMs), to solve the problem through a synergy between compilers and LLMs. It uses a reductive approach to overcome the scalability and other limitations of LLMs in program code analysis. The solution, for the first time, automates the identification of critical input features without heavy instrumentation or profiling, cutting the time needed for input identification by 44× (or 450× for local LLMs), reduced from 9.6 hours to 13 minutes (with remote LLMs) or 77 seconds (with local LLMs) on average, making input characterization possible to be integrated into the workflow of program compilations. Optimizations on those identified input features show similar or even better results than those identified by previous profiling-based methods, leading to optimizations that yield 92.6% accuracy in selecting the appropriate adaptive OpenMP parallelization decisions, and 20-30% performance improvement of serverless computing while reducing resource usage by 50-60%.

Input-Centric Optimization↗

Identifying Sample Provenance From SEM/EDS Automated Particle Analysis via Few-Shot Learning Coupled With Similarity Graph Clustering

Automated particle analysis (APA) provides a vast amount of compositional data via energy-dispersive X-ray spectroscopy along with size and shape data via scanning electron microscopy for individual particles in a sample. In many instances, APA data are leveraged to support identification of the source of a sample based on the detection of particles of a specific composition. Often, the particles that provide context make up a minuscule portion of the sample. Additionally, the interpretation of complex samples can be difficult due to the diversity of compositions both in the mixture and within a particle. In this work, we demonstrate a method to compute and cluster similarity graphs that describe inter-particle relationships within a sample using a multi-modal few-shot learning neural network. Here, as a proof-of-concept, we show that samples known to have been exposed to gunshot residue can be distinguished from samples occasionally mistaken for gunshot residue. Our workflow builds upon standard APA techniques and data processing methods to unveil additional information in a readily interpretable and quantitatively comparable format.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Vitis CI/CD & Containerization

Modern development flows that use tooling for automated building, testing, and deployment of software are becoming the norm for large scale software and hardware projects. These flows offer quite a few advantages that make them desirable, but when attempting to implement them for projects that use FPGAs, some complications can arise when attempting to integrate them with traditional FPGA toolchains and deployment workflows. In this poster, we present early our early efforts integrating the Vitis FPGA toolchain into a modern, Kuberentes and Github actions based CI/CD pipeline.

Hawks, Benjamin G. [Fermilab]↗

Building a FAIR data ecosystem for incorporating single-cell transcriptomics data into agricultural genome to phenome research

Introduction The agriculture genomics community has numerous data submission standards available, but the standards for describing and storing single-cell (SC, e.g., scRNA- seq) data are comparatively underdeveloped. Methods To bridge this gap, we leveraged recent advancements in human genomics infrastructure, such as the integration of the Human Cell Atlas Data Portal with Terra, a secure, scalable, open-source platform for biomedical researchers to access data, run analysis tools, and collaborate. In parallel, the Single Cell Expression Atlas at EMBL-EBI offers a comprehensive data ingestion portal for high-throughput sequencing datasets, including plants, protists, and animals (including humans). Developing data tools connecting these resources would offer significant advantages to the agricultural genomics community. The FAANG data portal at EMBL-EBI emphasizes delivering rich metadata and highly accurate and reliable annotation of farmed animals but is not computationally linked to either of these resources. Results Herein, we describe a pilot-scale project that determines whether the current FAANG metadata standards for livestock can be used to ingest scRNA-seq datasets into Terra in a manner consistent with HCA Data Portal standards. Importantly, rich scRNA-seq metadata can now be brokered through the FAANG data portal using a semi-automated process, thereby avoiding the need for substantial expert curation. We have further extended the functionality of this tool so that validated and ingested SC files within the HCA Data Portal are transferred to Terra for further analysis. In addition, we verified data ingestion into Terra, hosted on Azure, and demonstrated the use of a workflow to analyze the first ingested porcine scRNA-seq dataset. Additionally, we have also developed prototype tools to visualize the output of scRNA-seq analyses on genome browsers to compare gene expression patterns across tissues and cell populations. This JBrowse tool now features distinct tracks, showcasing PBMC scRNA-seq alongside two bulk RNA-seq experiments. Discussion We intend to further build upon these existing tools to construct a scientist-friendly data resource and analytical ecosystem based on Findable, Accessible, Interoperable, and Reusable (FAIR) SC principles to facilitate SC-level genomic analysis through data ingestion, storage, retrieval, re-use, visualization, and comparative annotation across agricultural species.

Genetics & Heredity↗

AutoCSM

A template system-of-systems modeling approach for automating the development, deployment, and integration of cooling system models (CSMs) for supercomputing facilities within the ExaDigiT framework. AutoCSM is a Python-based framework to assist in CSM developers in accelerating the creation and deployment of system-level thermal-hydraulic CSMs. The intention is for this tool specifically to help standardize digital twin workflows for ExaDigiT. However, this tool can be used independent of ExaDigiT (and even other systems besides CSMs).

Greenwood, MichaelScott [Oak Ridge National Labora↗

Prime Time for Model-Predictive Control? Assessing the Technical and Market Readiness of Advanced Controls in Buildings

Despite three decades of extensive research and field testing that have consistently validated the benefits of Model Predictive Control (MPC) in building applications, the technology has seen limited market adoption. This paper evaluates the readiness of MPC for widespread deployment, showcases recent demonstrations and field tests across diverse building types, including residential, small commercial, large commercial, and campus settings. Our results demonstrate that MPC can optimize system operations to achieve load shifting, minimize curtailment of on-site generation, and reduce energy costs by up to 80 %, while maintaining or improving occupant comfort. We also show that MPC can effectively control large assets, such as MW-sized thermal storage systems, and respond to dynamic pricing signals. However, achieving scale remains difficult due to labor-intensive workflows, reliance on a “PhD-in-the-loop” for MPC design and maintenance, susceptibility to fragile data infrastructure, and persistent workforce education and acceptance barriers. To bridge this gap, we outline a transition from bespoke, labor intensive prototypes toward streamlined, segment-targeted deployment strategies that leverage model templates, semantic tools, and generative AI. By automating control configuration and reducing engineering effort, these recommendations provide a pathway for transforming successful research demonstrations into scalable, market ready solutions for MPC-based controls.

Pritoni, Marco↗

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗

Spatial Proteomics towards cellular Resolution

Introduction: Spatial biology is an emerging interdisciplinary field facilitating biological discoveries through the use of spatial omics technologies. Recent advancements in spatial transcriptomics, spatial genomics (e.g. genetic mutations and epigenetic marks), multiplexed immunofluorescence, and spatial metabolomics/lipidomics have enabled high-resolution spatial profiling of gene expression, genetic variation, protein expression, and metabolites/lipids profiles in tissue. These developments contribute to a deeper understanding of the spatial organization within tissue microenvironments at the molecular level. Areas covered: This report provides an overview of the untargeted, bottom-up mass spectrometry (MS)-based spatial proteomics workflow. It highlights recent progress in tissue dissection, sample processing, bioinformatics, and liquid chromatography (LC)-MS technologies that are advancing spatial proteomics toward cellular resolution. Expert opinion: The field of untargeted MS-based spatial proteomics is rapidly evolving and holds great promise. To fully realize the potential of spatial proteomics, it is critical to advance data analysis and develop automated and intelligent tissue dissection at the cellular or subcellular level, along with high-throughput LC-MS analyses of thousands of samples. In conclusion, achieving these goals will necessitate significant advancements in tissue dissection technologies, LC-MS instrumentation, and computational tools.

59 BASIC BIOLOGICAL SCIENCES↗