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DOE OSTI2026

DIII-D High Field Side Lower Hybrid Current Drive Experiment Overview

In preparation for high field side lower hybrid current drive (HFS LHCD) experiments in DIII-D, the HFS LHCD was to be commissioned and physics experiments commence once the system operated up to 300 kW for 0.5 s. The initial physics experiments sought to characterize coupling, wave propagation, and driven current measurements. In HFS LHCD first campaign, the maximum power was limited to <200 kW due to waveguide pressure leaks limiting the number of available modules and power per module. Here we summarize commissioning progress and initial physics observations. The HFS LHCD coupler was optimized for high qmin, DIII-D discharges where efficient off-axis current at r/a~0.6-0.8 is desired. The coupler n|| spectrum is peaked at 2.7 and is predicted to generate ~0.14 MA/MW coupled for 1.6 MW injected. In preparation, the HFS scrape-off layer density profile was characterized and found to have steeper profiles and lower fluctuation levels than the low field side. Furthermore, the HFS SOL density profile can be accurately predicted using global plasma quantities using machine learning. Thus far, one module has injected ~100 kW for 0.5 s with <5% reflected power. Nonthermal electrons have been observed on lower frequency channels of the electron cyclotron emission radiometer correlated with the LH power indicating core wave absorption. To avoid 30R neutral beam heat flux, a split launcher is proposed to avoid the high heat flux region while maintaining power spectrum and directivity.

Wukitch, Stephen J. [Massachusetts Inst. of Techno↗

DOE OSTI2021

Selecting XFEL single-particle snapshots by geometric machine learning

A promising new route for structural biology is single-particle imaging with an X-ray Free-Electron Laser (XFEL). This method has the advantage that the samples do not require crystallization and can be examined at room temperature. However, high-resolution structures can only be obtained from a sufficiently large number of diffraction patterns of individual molecules, so-called single particles. Here, we present a method that allows for efficient identification of single particles in very large XFEL datasets, operates at low signal levels, and is tolerant to background. This method uses supervised Geometric Machine Learning (GML) to extract low-dimensional feature vectors from a training dataset, fuse test datasets into the feature space of training datasets, and separate the data into binary distributions of “single particles” and “non-single particles.” As a proof of principle, we tested simulated and experimental datasets of the Coliphage PR772 virus. We created a training dataset and classified three types of test datasets: First, a noise-free simulated test dataset, which gave near perfect separation. Second, simulated test datasets that were modified to reflect different levels of photon counts and background noise. These modified datasets were used to quantify the predictive limits of our approach. Third, an experimental dataset collected at the Stanford Linear Accelerator Center. The single-particle identification for this experimental dataset was compared with previously published results and it was found that GML covers a wide photon-count range, outperforming other single-particle identification methods. Moreover, a major advantage of GML is its ability to retrieve single particles in the presence of structural variability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

WebGIobe - A cloud-based geospatial analysis framework for interacting with climate data

While climate models have evolved over time to produce high fidelity and high resolution climate forecasts, visualization and analysis of the output of the model simulations has been limited, typically constrained to single dimensional charts for visualization and basic aggregate statistics for analytics. Same is true for the large troves of observational data available from meteorological stations all over the world. For richer understanding of climate and the impact of climate change, one needs computational tools that allow researchers, policymakers, and general public, to interact with the climate data. In this paper, we describe, webGlobe, a browser based GIS framework for interacting with climate data, and other datasets available in similar format. webGlobe is a unique resource that allows unprecedented access to climate data through a browser. The framework also allows for deploying machine learning based analytical applications on the climate data without putting computational burden on the client. Instead, webGlobe uses a client-server framework, where the server, deployed on a cloud infrastructure, allows for dynamic allocation of resources for running compute-intensive applications. The capabilities of the framework will be discussed in context of a use case: identifying extreme events from real and simulated climate data using a Gaussian process based change detection algorithm.

Sharma, Arun↗

DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗

DOE OSTI2025

AI-powered topic modeling: comparing LDA and BERTopic in analyzing opioid-related cardiovascular risks in women

Topic modeling is a crucial technique in natural language processing (NLP), enabling the extraction of latent themes from large text corpora. Traditional topic modeling, such as Latent Dirichlet Allocation (LDA), faces limitations in capturing the semantic relationships in the text document although it has been widely applied in text mining. BERTopic, created in 2022, leveraged advances in deep learning and can capture the contextual relationships between words. In this work, we integrated Artificial Intelligence (AI) modules to LDA and BERTopic and provided a comprehensive comparison on the analysis of prescription opioid-related cardiovascular risks in women. Opioid use can increase the risk of cardiovascular problems in women such as arrhythmia, hypotension etc. 1,837 abstracts were retrieved and downloaded from PubMed as of April 2024 using three Medical Subject Headings (MeSH) words: “opioid,” “cardiovascular,” and “women.” Machine Learning of Language Toolkit (MALLET) was employed for the implementation of LDA. BioBERT was used for document embedding in BERTopic. Eighteen was selected as the optimal topic number for MALLET and 23 for BERTopic. ChatGPT-4-Turbo was integrated to interpret and compare the results. The short descriptions created by ChatGPT for each topic from LDA and BERTopic were highly correlated, and the performance accuracies of LDA and BERTopic were similar as determined by expert manual reviews of the abstracts grouped by their predominant topics. The results of the t-SNE (t-distributed Stochastic Neighbor Embedding) plots showed that the clusters created from BERTopic were more compact and well-separated, representing improved coherence and distinctiveness between the topics. Our findings indicated that AI algorithms could augment both traditional and contemporary topic modeling techniques. In addition, BERTopic has the connection port for ChatGPT-4-Turbo or other large language models in its algorithm for automatic interpretation, while with LDA interpretation must be manually, and needs special procedures for data pre-processing and stop words exclusion. Therefore, while LDA remains valuable for large-scale text analysis with resource constraints, AI-assisted BERTopic offers significant advantages in providing the enhanced interpretability and the improved semantic coherence for extracting valuable insights from textual data.

Research & Experimental Medicine↗

DOE OSTI2014

Searching for pulsars using image pattern recognition

In the modern era of big data, many fields of astronomy are generating huge volumes of data, the analysis of which can sometimes be the limiting factor in research. Fortunately, computer scientists have developed powerful data-mining techniques that can be applied to various fields. In this paper, we present a novel artificial intelligence (AI) program that identifies pulsars from recent surveys by using image pattern recognition with deep neural nets—the PICS (Pulsar Image-based Classification System) AI. The AI mimics human experts and distinguishes pulsars from noise and interference by looking for patterns from candidate plots. Different from other pulsar selection programs that search for expected patterns, the PICS AI is taught the salient features of different pulsars from a set of human-labeled candidates through machine learning. The training candidates are collected from the Pulsar Arecibo L-band Feed Array (PALFA) survey. The information from each pulsar candidate is synthesized in four diagnostic plots, which consist of image data with up to thousands of pixels. The AI takes these data from each candidate as its input and uses thousands of such candidates to train its ∼9000 neurons. The deep neural networks in this AI system grant it superior ability to recognize various types of pulsars as well as their harmonic signals. The trained AI's performance has been validated with a large set of candidates from a different pulsar survey, the Green Bank North Celestial Cap survey. In this completely independent test, the PICS ranked 264 out of 277 pulsar-related candidates, including all 56 previously known pulsars and 208 of their harmonics, in the top 961 (1%) of 90,008 test candidates, missing only 13 harmonics. The first non-pulsar candidate appears at rank 187, following 45 pulsars and 141 harmonics. In other words, 100% of the pulsars were ranked in the top 1% of all candidates, while 80% were ranked higher than any noise or interference. The performance of this system can be improved over time as more training data are accumulated. This AI system has been integrated into the PALFA survey pipeline and has discovered six new pulsars to date.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Strategies for community-sourced biocuration in bioinformatics: a case study on MIBiG 4.0

Biocuration is essential to transform molecular sequence data into standardized, machine-readable resources. Such curated datasets enable comparative analysis, predictive modeling, and data integration across bioinformatics platforms. While professional biocuration is resource-intensive and usually limited to institutional settings, community-driven approaches can mobilize large-scale annotation of specialized datasets and are more resilient to disruptions in scientific funding. Here, we present a model for community-powered curation applied to the Minimum Information about a Biosynthetic Gene Cluster (MIBiG) repository. Through a framework of workflows for metadata capture, annotation validation, and contributor coordination, the MIBiG 4.0 initiative recruited 267 scientists across 178 institutions from 33 countries, volunteering an estimated 4000 h of work. These efforts expanded the MIBiG repository by 22% and enhanced its usability in downstream molecular data analyses in comparative genomic analyses, natural product discovery, and machine learning applications. We provide strategies and actionable lessons for adopting this model, supporting the sustainability of curated bioinformatics resources central to nucleic acid research and related fields.

biocuration↗

DOE OSTI2021

How much carbon can be added to soil by sorption?

Abstract Quantifying the upper limit of stable soil carbon storage is essential for guiding policies to increase soil carbon storage. One pool of carbon considered particularly stable across climate zones and soil types is formed when dissolved organic carbon sorbs to minerals. We quantified, for the first time, the potential of mineral soils to sorb additional dissolved organic carbon (DOC) for six soil orders. We compiled 402 laboratory sorption experiments to estimate the additional DOC sorption potential, that is the potential of excess DOC sorption in addition to the existing background level already sorbed in each soil sample. We estimated this potential using gridded climate and soil geochemical variables within a machine learning model. We find that mid- and low-latitude soils and subsoils have a greater capacity to store DOC by sorption compared to high-latitude soils and topsoils. The global additional DOC sorption potential for six soil orders is estimated to be 107 $$\pm$$ ± 13 Pg C to 1 m depth. If this potential was realized, it would represent a 7% increase in the existing total carbon stock.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

DOE OSTI2025

Machine Learning for Predicting Multipactor Susceptibility in Planar RF Structures

Multipactor discharge is a persistent challenge in high-power microwave (HPM) and accelerator systems, where secondary electron avalanches can cause heating, vacuum degradation, and failure. This work presents the first supervised machine learning (ML) framework for multipactor prediction, trained on high-fidelity 3D Particle-in-Cell (PIC) simulation data in planar geometries. The model maps operational, geometric, and material-dependent secondary electron yield (SEY) parameters to the time-averaged electron growth rate, enabling rapid reconstruction of susceptibility charts. Among the models evaluated, tree-based ensemble methods such as Random Forest and Extra Trees demonstrate superior generalization to unseen materials compared to neural networks such as multilayer perceptron (MLP). Performance metrics, including Intersection over Union (IoU), Structural Similarity Index Measure (SSIM), and Pearson correlation, show close agreement with simulation benchmarks. Principal Component Analysis attributes generalization limits to material feature-space disjointedness.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Thermal property characterization of phase change materials in building applications: A systematic review of fundamentals, recent progress, and future directions

Phase change materials (PCMs) can reduce building peak loads and enable demand-responsive thermal energy storage (TES), but their deployment depends on reliable measurement and interpretation of thermal properties across laboratory, intermediate, and application scales. Here, this review systematically examines characterization methods, testing protocols, and recent advances for neat PCMs and PCM composites, emphasizing thermal conductivity, enthalpy-related properties (phase change temperature, latent heat, specific heat), and cycling stability. For thermal conductivity, we compare steady-state and transient techniques and note limitations when phase transition and contact resistance affect measurements. For enthalpy–temperature characterization, we discuss differential scanning calorimetry together with intermediate- and bulk-scale methods, including T-history, heat flow meter testing, and three-layer calorimetry (3LC), to generate application-relevant enthalpy–temperature profiles. Cycling stability is organized into four experimental families: thermoelectric–air, fully thermoelectric, water-bath, and in situ chamber approaches, with attention to separating reversible supercooling from true degradation such as phase segregation. We highlight emerging noncontact diagnostics, including infrared thermography and embedded sensing, for spatially resolved validation and multiscale interpretation. Finally, we review the growing use of AI and machine learning for property prediction, inverse characterization from experimental signals, and real-time state estimation in building-integrated TES. Key needs include harmonized protocols, interlaboratory benchmarking, uncertainty reporting, and metadata-rich datasets to accelerate reproducible PCM qualification for grid-flexible buildings.

AI↗

DOE OSTI2023

Spatio-Temporal Surrogates for Interaction of a Jet with High Explosives: Part I - Analysis with a Small Sample Size

Computer simulations, especially of complex phenomena, can be expensive, requiring high-performance computing resources. Often, to understand a phenomenon, multiple simulations are run, each with a different set of simulation input parameters. These data are then used to create an interpolant, or surrogate, relating the simulation outputs to the corresponding inputs. When the inputs and outputs are scalars, a simple machine learning model can suffice. However, when the simulation outputs are vector valued, available at locations in two or three spatial dimensions, often with a temporal component, creating a surrogate is more challenging. In this report, we use a two-dimensional problem of a jet interacting with high explosives to understand how we can build high-quality surrogates. The characteristics of our data set are unique - the vector-valued outputs from each simulation are available at over two million spatial locations; each simulation is run for a relatively small number of time steps; the size of the computational domain varies with each simulation; and resource constraints limit the number of simulations we can run. We show how we analyze these extremely large data-sets, set the parameters for the algorithms used in the analysis, and use simple ways to improve the accuracy of the spatio-temporal surrogates without substantially increasing the number of simulations required.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Autoencoder Based Analysis of RF Parameters in the Fermilab Low Energy Linac

Machine learning (ML) has the potential for significant impact on the modeling, operation, and control of particle accelerators due to its ability to model nonlinear behavior, interpolate on complicated surfaces, and adapt to system changes over time. Anomaly detection in particular has been highlighted as an area where ML can significantly impact the operation of accelerators. These algorithms work by identifying subtle behaviors of key variables prior to negative events. Efforts to apply ML to anomaly detection have largely focused on subsystems such as RF cavities, superconducting magnets, and losses in rings. However, dedicated efforts to understand how to apply ML for anomaly detection in linear accelerators have been limited. In this paper the use of autoencoders is explored to identify anomalous behavior in measured data from the Fermilab low-energy linear accelerator.

Edelen, Jonathan P. (ORCID:0000000215180652)↗

NASA NTRS2020

COSMIC: Content-based Onboard Summarization to Monitor Infrequent Change

Interplanetary exploration occurs at vast distancesthat severely limit communication bandwidth to spacecraft exploringother planets. It is possible to collect much morescientific data than can ever be downlinked given current communicationcapabilities. Therefore, we are developing a systemcalled COSMIC (Content-based Onboard Summarization toMonitor Infrequent Change) that will opportunistically analyzedata onboard a Mars orbiter to alert scientists when meaningfulchanges have occurred. COSMIC will allow future spacecraftto continuously collect data to search for rare, transient phenomenasuch as fresh impacts or seasonally changing polarlandforms under a constrained downlink budget. In this paper,we describe the overall goals and architecture of COSMIC,plans to enable specific scientific studies, label acquisition toenable supervised approaches to surface landform classification,a new machine learning evaluation framework for analyzingthe trade-offs between classifier accuracy and computationalrequirements, and lessons learned about constraints that COSMICwill face operating onboard a spacecraft. In particular, wediscuss design considerations surrounding computational andstorage constraints, change detection strategies, and localizingdetected landforms of interest within a global coordinate frame.Finally, we describe challenges and open research questions thatmust be addressed prior to deploying COSMIC.

Trockman, Asher↗

NASA NTRSDate not supplied

Feasibility Study of Distributed Decision-Making on the Edge for Urban Air Mobility

The Concept of Operations for Urban Air Mobility (UAM) put forward by FAA, NASA, and several industry stakeholders acknowledges the diversity and complexity in UAM operations and, thereby, envisions a federated architecture for UAM management. In this architecture, the decision-making is distributed to a set of service providers who collectively manage the shared airspace usage by different stakeholders. This notionally brings autonomy closer to the UAM businesses and encourages to explore the feasibility of decision making on the very edge, which is the topic of the presented research. This paper reports research conducted on the hypothesis based on which the residual compute capability onboard smart unmanned aerial systems (UASs) is utilized to build situational awareness and resolve conflicts by passive and active coordination among multiple UASs, thereby implementing a layer of distributed autonomy in UAM. Key features of the edge-computing approach involve inter-UAS information exchange, independent assessment of own flight and environmental conditions, and estimation of other UASs’ flight preferences, incorporating machine learning techniques in the last two. Parallel computing on portable graphics processing unit (GPU) enables the machine learning workflow on the edge. A custom-built 3D simulator is used to evaluate the efficacy of the distributed decision-making on the edge. Each edge node, representing a smart UAS, connects to the simulator from a remote location and independently controls the behavior of the corresponding virtual asset in the simulator, analogous to participants in an online multi-player game. The presented edge-computing-based distributed decision-making framework is envisioned to pave the way for collective mobility of autonomous air vehicles in the future shared airspace, while allowing the inclusion of the business preferences of the UAS operators within allowed regulatory limits.

Edge computing↗

NASA NTRSDate not supplied

Feasibility Study of Distributed Decision-Making on the Edge for Urban Air Mobility

Edge computing↗

DOE OSTI2018

Estimating Highway Volumes Using Vehicle Probe Data - Proof of Concept: Preprint

This paper examines the feasibility of using sampled commercial probe data in combination with validated continuous counter data to accurately estimate vehicle volume across the entire roadway network, for any hour during the year. Currently either real time or archived volume data for roadways at specific times are extremely sparse. Most volume data are average annual daily traffic (AADT) measures derived from the Highway Performance Monitoring System (HPMS). Although methods to factor the AADT to hourly averages for typical day of week exist, actual volume data is limited to a sparse collection of locations in which volumes are continuously recorded. This paper explores the use of commercial probe data to generate accurate volume measures that span the highway network providing ubiquitous coverage in space, and specific point-in-time measures for a specific date and time. The paper examines the need for the data, fundamental accuracy limitations based on a basic statistical model that take into account the sampling nature of probe data, and early results from a proof of concept exercise revealing the potential of probe type data calibrated with public continuous count data to meet end user expectations in terms of accuracy of volume estimates.

25 ENERGY STORAGE↗

DOE OSTI2025

Understanding and design of interstitial oxygen conductors

Highly efficient oxygen-active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy-mediated oxygen-ion conductors have long been the focus of research, they are limited by high migration barriers at intermediate temperatures (400–600 °C), which hinder their practical applications. In contrast, interstitial oxygen conductors exhibit significantly lower migration barriers enabling higher ionic conductivity at lower temperatures. This review systematically examines both well-established and recently identified families of interstitial oxygen-ion conductors, focusing on how their unique structural motifs such as corner-sharing polyhedral frameworks, isolated polyhedral, and cage-like architectures, facilitate low migration barriers through interstitial and/or interstitialcy diffusion mechanisms. A central discussion of this review focuses on the evolution of design strategies, from targeted donor doping, element screening, to physical-intuition descriptor material screening and machine learning approach, which leverage computational tools to explore vast chemical spaces in search for new interstitial conductors. The success of these strategies demonstrates that a significant, largely unexplored space remains for discovering high-performing interstitial oxygen conductors. Crucial features enabling high-performance interstitial oxygen diffusion include the availability of electrons for oxygen reduction and sufficient structural flexibility with accessible volume for interstitial accommodation and migration. This review concludes with a forward-looking perspective, proposing a knowledge-driven methodology that integrates current understanding with data-centric approaches to identify promising interstitial oxygen conductors outside traditional search paradigms. These approaches are expected to significantly accelerate the development of high-performance interstitial oxygen conductors for a variety of oxygen-active applications, ultimately paving the way for more efficient and sustainable energy technologies.

Interstitial oxygen conductors↗