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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Subsampling of Parametric Models with Bifidelity Boosting

Least squares regression is a ubiquitous tool for building emulators (a.k.a. surrogate models) of problems across science and engineering for purposes such as design space exploration and uncertainty quantification. When the regression data are generated using an experimental design process (e.g., a quadrature grid) involving computationally expensive models, or when the data size is large, sketching techniques have shown promise at reducing the cost of the construction of the regression model while ensuring accuracy comparable to that of the full data. However, random sketching strategies, such as those based on leverage scores, lead to regression errors that are random and may exhibit large variability. To mitigate this issue, we present a novel boosting approach that leverages cheaper, lower-fidelity data of the problem at hand to identify the best sketch among a set of candidate sketches. This in turn specifies the sketch of the intended high-fidelity model and the associated data. We provide theoretical analyses of this bifidelity boosting (BFB) approach and discuss the conditions the low- and high-fidelity data must satisfy for a successful boosting. In doing so, we derive a bound on the residual norm of the BFB sketched solution relating it to its ideal, but computationally expensive, high-fidelity boosted counterpart. Finally, empirical results on both manufactured and PDE data corroborate the theoretical analyses and illustrate the efficacy of the BFB solution in reducing the regression error, as compared to the nonboosted solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Search for resonances decaying to an anomalous jet and a Higgs boson in proton–proton collisions at $\sqrt{s}=13\,\text {Te}\hspace{-.08em}\text {V}$

This paper presents a search for new physics through the process where a massive particle, X, decays into a Higgs boson and a second particle, Y. The Higgs boson subsequently decays into a bottom quark–antiquark pair, which is reconstructed as a single large-radius jet. The decay products of Yare also assumed to produce a single large-radius jet. The identification of the Yparticle is enhanced by computing the anomaly score of its candidate jet using an autoencoder, which measures deviations from typical quark- or gluon-induced jets. This allows a simultaneous search for multiple Ydecay scenarios within a single analysis. In the main benchmark process, Yis a scalar particle that decays into a Wboson pair. Two other scalar Ydecay processes are also considered as benchmarks: decays to a light quark–antiquark pair, and decays to a top quark–antiquark pair. A fourth benchmark process considers Yas a hadronically decaying top quark, arising from the decay of a vector-like quark into a top quark and a Higgs boson. Data recorded by the CMS experiment at a center-of-mass energy of 13 TeV in 2016–2018, corresponding to an integrated luminosity of 138 fb -1 , are analyzed. The search covers Xmasses between 1.4 and 3.0 TeV and Ymasses between 90 and 400 TeV, with all simulated signals produced in the narrow-width approximation. No significant excess above the standard model background expectation is observed. The most stringent upper limits to date are placed on benchmark signal cross sections for various masses of X and Y particles

Hayrapetyan, A. [Yerevan Physics Institute]↗
DOE OSTI2020

Characterizing the Spread of COVID-19 from Human Mobility Patterns and SocioDemographic Indicators

Mobility is an indicator of human movement through space and time. With the increasing availability of geolocated data (from GPS, accelerometers, etc.), it is now possible to examine individual as well as group human mobility patterns. Human mobility is influenced by both intrinsic (i.e. personal motivations) and extrinsic (i.e., events like natural hazards or a pandemic like the COVID-19) factors. However, the intricate relationships between human mobility patterns and sociodemographic characteristics in the context of a pandemic are yet to be fully explored. Our goal is to overcome this gap by using human mobility data at the census block group level from mobile phones and combining those with social vulnerability indicators to examine the overall spread of COVID-19 at local spatial scales. We used 585,878 weekly visits to 37,871 points of interests (POIs) from Safegraph to quantify mobility indices and social distancing metrics in 2,820 census block groups in the city of Los Angeles (LA) - before and during lockdown as well as during the phase1 and phase 2 reopening. Finally, using supervised machine learning algorithms, we classified the census block groups in LA into High, Medium and Low categories that represented the vulnerability of these block groups based on the cumulative number of occurrences of COVID-19 cases till July 24, 2020. Our results indicate that the tree-based classifiers performed well in comparison to the Support Vector Machines and Multinomial Logit models. Gradient Boosting had the highest classification accuracy of 97.4% COVID-19 with an AUC score of 0.987. The block groups with high COVID-19 cases also had a high concentration of socially vulnerable populations, high human mobility index and a low social distancing index.

Roy, Avipsa↗
DOE OSTI2021

Significant DBSCAN+: Statistically Robust Density-based Clustering

Cluster detection is important and widely used in a variety of applications, including public health, public safety, transportation, and so on. Given a collection of data points, we aim to detect density-connected spatial clusters with varying geometric shapes and densities, under the constraint that the clusters are statistically significant. The problem is challenging, because many societal applications and domain science studies have low tolerance for spurious results, and clusters may have arbitrary shapes and varying densities. As a classical topic in data mining and learning, a myriad of techniques have been developed to detect clusters with both varying shapes and densities (e.g., density-based, hierarchical, spectral, or deep clustering methods). However, the vast majority of these techniques do not consider statistical rigor and are susceptible to detecting spurious clusters formed as a result of natural randomness. On the other hand, scan statistic approaches explicitly control the rate of spurious results, but they typically assume a single “hotspot” of over-density and many rely on further assumptions such as a tessellated input space. To unite the strengths of both lines of work, we propose a statistically robust formulation of a multi-scale DBSCAN, namely Significant DBSCAN+, to identify significant clusters that are density connected. As we will show, incorporation of statistical rigor is a powerful mechanism that allows the new Significant DBSCAN+ to outperform state-of-the-art clustering techniques in various scenarios. We also propose computational enhancements to speed-up the proposed approach. Experiment results show that Significant DBSCAN+ can simultaneously improve the success rate of true cluster detection (e.g., 10–20% increases in absolute F1 scores) and substantially reduce the rate of spurious results (e.g., from thousands/hundreds of spurious detections to none or just a few across 100 datasets), and the acceleration methods can improve the efficiency for both clustered and non-clustered data.

Computer Science↗
DOE OSTI2023

Scaling Resolution of Gigapixel Whole Slide Images Using Spatial Decomposition on Convolutional Neural Networks

Gigapixel images are prevalent in scientific domains ranging from remote sensing, and satellite imagery to microscopy, etc. However, training a deep learning model at the natural resolution of those images has been a challenge in terms of both, overcoming the resource limit (e.g. HBM memory constraints), as well as scaling up to a large number of GPUs. In this paper, we trained Residual neural Networks (ResNet) on 22,528 x 22,528-pixel size images using a distributed spatial decomposition method on 2,304 GPUs on the Summit Supercomputer. We applied our method on a Whole Slide Imaging (WSI) dataset from The Cancer Genome Atlas (TCGA) database. WSI images can be in the size of 100,000 x 100,000 pixels or even larger, and in this work we studied the effect of image resolution on a classification task, while achieving state-of-the-art AUC scores. Moreover, our approach doesn't need pixel-level labels, since we're avoiding patching from the WSI images completely, while adding the capability of training arbitrary large-size images. This is achieved through a distributed spatial decomposition method, by leveraging the non-block fat-tree interconnect network of the Summit architecture, which enabled GPU-to-GPU direct communication. Finally, detailed performance analysis results are shown, as well as a comparison with a data-parallel approach when possible.

Tsaris, Aristeidis (aris)↗
DOE OSTI2023

Longitudinal Effects on Plant Species Involved in Agriculture and Pandemic Emergence Undergoing Changes in Abiotic Stress

In this work we identify changes in high-resolution zones across the globe linked by environmental similarity that have implications for agriculture, bioenergy, and zoonosis. We refine exhaustive vector comparison methods with improved similarity metrics as well as provide multiple methods of amalgamation across 744 months of climatic data. The results of the vector comparison are captured as networks which are analyzed using static and longitudinal comparison methods to reveal locations around the globe experiencing dramatic changes in abiotic stress. Specifically we (i) incorporate updated similarity scores and provide a comparison between similarity metrics, (ii) implement a new feature for resource optimization, (iii) compare an agglomerative view to a longitudinal view, (iv) compare across 2-way and 3-way vector comparisons, (v) implement a new form of analysis, and (vi) demonstrate biological applications and discuss implications across a diverse set of species distributions by detecting changes that affect their habitats. Species of interest are related to agriculture (e.g., coffee, wine, chocolate), bioenergy (e.g., poplar, switchgrass, pennycress), as well as those living in zones of concern for zoonotic spillover that may lead to pandemics (e.g., eucalyptus, flying foxes).

Cashman, Mikaela↗
DOE OSTI2023

Evaluation of OpenAI Codex for HPC Parallel Programming Models Kernel Generation

We evaluate AI-assisted generative capabilities on fundamental numerical kernels in high-performance computing (HPC), including AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG. We test the generated kernel codes for a variety of language-supported programming models, including (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numpy, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). We use the GitHub Copilot capabilities powered by the GPT-based OpenAI Codex available in Visual Studio Code as of April 2023 to generate a vast amount of implementations given simple + + prompt variants. To quantify and compare the results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. Results suggest that the OpenAI Codex outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general purpose Python can benefit from adding code keywords, while Julia prompts perform acceptably well for its mature programming models (e.g., Threads and CUDA.jl). We expect for these benchmarks to provide a point of reference for each programming model's community. Overall, understanding the convergence of large language models, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

Godoy, William↗
DOE OSTI2024

Semantic Stealth: Crafting Covert Adversarial Patches for Sentiment Classifiers Using Large Language Models

Deep learning models have been shown to be vulnerable to adversarial attacks, in which perturbations to their inputs cause the model to produce incorrect predictions. As opposed to adversarial attacks in computer vision, where small changes introduced to pixel values can drastically alter a model's output while remaining imperceptible to humans, text-based attacks are difficult to conceal due to the discrete nature of tokens. Consequently, unconstrained gradient-based attacks often produce adversarial examples that lack semantic meaning, rendering them detectable through visual inspection or perplexity filters. In contrast to methods that rely on gradient-based optimization in the embedding space, we propose an approach that leverages a Large Language Model's ability to generate grammatically correct and semantically meaningful text to craft adversarial patches that seamlessly blend in with the original input text. These patches can be used to alter the behavior of a target model, such as a text classifier. Since our approach does not rely on gradient backpropagation, it only requires access to the target model's confidence scores, making it a grey-box attack. We demonstrate the feasibility of our approach using open-source LLMs, including Intel's Neural Chat, Llama2, and Mistral-Instruct, to generate adversarial patches capable of altering the predictions of a distilBERT model fine-tuned on the IMDB reviews dataset for sentiment classification.

Roa Carvajal, Maria↗
DOE OSTI2025

ORBIT-2: Scaling Exascale Vision Foundation Models for Weather and Climate Downscaling

Sparse observations and coarse-resolution climate models limit effective regional decision-making, underscoring the need for robust downscaling. However, existing AI methods struggle with generalization across variables and geographies and are constrained by the quadratic complexity of Vision Transformer (ViT) self-attention. We introduce ORBIT-2, a scalable foundation model for global, hyper-resolution climate downscaling. ORBIT-2 incorporates two key innovations: (1) Residual Slim ViT (Reslim), a lightweight architecture with residual learning and Bayesian regularization for efficient, robust prediction; and (2) TILES, a tile-wise sequence scaling algorithm that reduces self-attention complexity from quadratic to linear, enabling long-sequence processing and massive parallelism. ORBIT-2 scales to 10 billion parameters across 65,536 GPUs, achieving up to 4.1 ExaFLOPS sustained throughput and 74–98% strong scaling efficiency. It supports downscaling to 0.9 km global resolution and processes sequences up to 4.2 billion tokens. On 7 km resolution benchmarks, ORBIT-2 achieves high accuracy with R2 scores in range of 0.98–0.99 against observation data.

Wang, Xiao [ORNL] (ORCID:0000000165451943)↗
DOE OSTI2025

BuildingQA: A Benchmark for Natural Language Question Answering over Building Knowledge Graphs

Graph-based representations of building metadata using ontologies like Brick are vital for smart building applications, but querying them remains a challenge for practitioners. Knowledge Graph Question Answering (KGQA) systems, meant to retrieve answers from natural language questions, traditionally require large-scale training data, making them ill-suited for the specialized and data-scarce building domain. The advent of Large Language Models (LLMs) offers a paradigm shift, enabling zero-shot natural language querying without building/domain-specific training. Yet, there is no standardized benchmark for building-specific KGQA which can guide and validate research in this area. To address this gap, our work makes three primary contributions. First, we introduce the BuildingQA Benchmark Dataset, constructed through a multi-stage process of collecting practitioner data, augmenting it with LLMs for linguistic diversity, and curating a final set of 188 questions across 4 buildings. Second, we characterize the benchmark's complexity and ambiguity, introducing a novel method to quantify its "lexical gap" and providing a four-stage diagnostic framework for analyzing how systems fail. Third, we benchmark zero-shot LLM-powered KGQA systems to establish baseline performance and analyze their failure modes. Our evaluation reveals that top-performing systems achieve a maximum F1 score of only 0.38. This result does not indicate a failure of these powerful systems, but rather underscores the unique challenges posed by our benchmark. It demonstrates a critical performance gap, showing that current methods successful on general KGs struggle with the specific lexical and structural nuances of the building domain. BuildingQA1 thus provides the benchmark dataset and foundational analysis needed to drive the development of novel, domain-aware methods required to unlock the use of semantic data in buildings.

Mulayim, Ozan Baris↗
DOE OSTI2025

Foundation Models for Zero-Shot Segmentation of Scientific Images without AI-Ready Data

Zero-shot and prompt-based models have excelled at visual reasoning tasks by leveraging large-scale natural image corpora, but they often fail on sparse and domain-specific scientific image data. We introduce Zenesis, a no-code interactive computer vision platform designed to reduce data readiness bottlenecks in scientific imaging workflows. Zenesis integrates lightweight multimodal adaptation for zero-shot inference on raw scientific data, human-in-the-loop refinement, and heuristic-based temporal enhancement. We validate our approach on Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) datasets of catalyst-loaded membranes. Zenesis outperforms baselines, achieving an average accuracy of 0.947, Intersection over Union (IoU) of 0.858, and Dice score of 0.923 on amorphous catalyst samples; and 0.987 accuracy, 0.857 IoU, and 0.923 Dice on crystalline samples. These results represent a significant performance gain over conventional methods such as Otsu thresholding and standalone models like the Segment Anything Model (SAM). Zenesis enables effective image segmentation in domains where annotated datasets are limited, offering a scalable solution for scientific discovery.

Mukherjee, Shubhabrata↗
DOE OSTI2025

Fine-Grained Application Energy and Power Measurements on the Frontier Exascale System

The increasing complexity and power/energy demands of heterogeneous exascale systems, such as the Frontier supercomputer, present significant challenges for measuring and optimizing power consumption in applications. Current tools either lack the resolution to capture fine-grained power and energy measurements, fail to validate in-band measurements against out-of-band power sensors, or cannot integrate this information with application performance events in a scalable manner. This paper introduces a novel open-source performance toolkit that integrates extended PAPI components with Score-P plugins to enable in-band, fine-grained power and energy measurements, while also supporting validation using power meter measurements for both CPUs and GPUs. One key contribution is the ability to perform millisecond-level power and energy measurements for AMD MI250X GPUs, mapping them to application performance events within a single trace and measurement system that scales. Our toolkit combines coarse-grained measurements from cray_pm counters with high-resolution metrics from rocm_smi and RAPL, converting GPU instantaneous accumulated energy into power to capture both transient and steady-state power behavior, a capability often missed by out-of-band and monitoring tools. By mapping these metrics to specific application regions, developers can identify energy hotspots, address inefficiencies in GPU kernel execution, and validate in-band measurements against external measurements. We demonstrate the effectiveness of this approach through case studies using benchmarks such as GPU rocblas_sgemm, BLIS c_blas_dgemm, and rocHPL, highlighting the variability of the measurements and the impact of transient power spikes on kernel-level efficiency.

Hernandez Mendoza, Oscar [ORNL] (ORCID:00000002538↗
DOE OSTI2025

Self-Supervised T-GCN for Detection of Disturbance and Propagation in Power Grid

Urban power systems increasingly rely on dense sensing to monitor grid reliability, yet disturbance labels are scarce and events are rare. We present a self-supervised spatio-temporal method that detects, localizes, and characterizes grid frequency disturbances across urban areas using only unlabeled data. Our approach trains a tiny Temporal Graph Convolutional Network (T-GCN) to forecast per-site frequency residuals (deviation from 60 Hz). The sensor graph is constructed directly from signals using pre-event Pearson correlation with a cross-correlation lag penalty without geocoding. At inference, node-level anomalies are the model's forecast errors; region-level alarms arise from connected components of high-score nodes. We estimate disturbance propagation by computing per-node arrival times (first persistent exceedance), then fit a planar or time-of-arrival model to obtain direction, speed, and an epicenter proxy. With only three real events collected at decisecond resolution across U.S. cities, we evaluate the T-GCN and report time-to-detect, footprint size, and propagation consistency. We further show that short-window embeddings from the T-GCN's hidden states enable few-shot event-vs-background recognition via a simple prototypical classifier. Despite minimal data and no labels, our system yields fast, spatially coherent detection and interpretable propagation maps, offering a practical, lightweight pathway to city-scale grid resilience analytics.

Niu, Haoran [ORNL] (ORCID:0000000155228297)↗
DOE OSTI2026

Self-Admitted Technical Debt in Scientific Software: Prioritization, Sentiment, and Propagation Across Artifacts

Self-admitted technical debt (SATD) impairs scientific software (SSW), yet its prioritization, sentiment, persistence, and propagation remains underexplored. Understanding how SSW developers express, and address SATD is crucial for improving SSW maintenance, and tooling. This study investigates how SATD types and artifacts in SSW are prioritized, how sentiment relates to urgency, SATD removal and resolution rates, and the extent to which SATD propagates across artifacts. We analyzed nine SSW repositories using a SATD classification model and a semantic embedding-based prioritization heuristic. SATD was examined across multiple artifacts, with sentiment assessed via a fine-tuned transformer. Propagation was traced, priority scores compared to static analysis, and removal and resolution rates quantified. SATD in comments, commits, and pull requests receive higher priority than SATD in issues, with negative sentiment amplifying urgency. Resolution and removal rates lag behind open-source software (OSS) averages. Most SATD remains confined to the originating artifact, but longer propagation chains are rare and correlate with higher priority, highlighting persistent and high impact debt. Prioritization is influenced by artifact type and sentiment, while low removal and resolution rates signal persistent debt. Cross-artifact propagation marks high priority, unresolved SATD, providing empirical guidance for targeted monitoring, review prioritization, and tool supported maintenance in SSW.

Melin, Eric [Boise State University]↗
DOE OSTI2020

Deep convolutional neural networks for multi-scale time-series classification and application to disruption prediction in fusion devices

The multi-scale, mutli-physics nature of fusion plasmas makes predicting plasma events challenging. Recent advances in deep convolutional neural network architectures (CNN) utilizing dilated convolutions enable accurate predictions on sequences which have long-range, multi-scale characteristics, such as the time-series generated by diagnostic instruments observing fusion plasmas. Here we apply this neural network architecture to the popular problem of disruption prediction in fusion tokamaks, utilizing raw data from a single diagnostic, the Electron Cyclotron Emission imaging (ECEi) diagnostic from the DIII-D tokamak. ECEi measures a fundamental plasma quantity (electron temperature) with high temporal resolution over the entire plasma discharge, making it sensitive to a number of potential pre-disruptions markers with different temporal and spatial scales. Promising, initial disruption prediction results are obtained training a deep CNN with large receptive field ({$\sim$}30k), achieving an $F_1$-score of {$\sim$}91\% on individual time-slices using only the ECEi data.

convolutional neural networks↗
DOE OSTI2020

Multivariate Curve Resolution (MCR) using Principal Components Inputs and Rigorous Equality and Inequality Constraints

This MATLAB pseudocode perform multivariate curve resolution (MCR) using PCA scores & loadings of data as inputs. It employs rigorous least squares equality and inequality constraints for all elements in the solution factor matrices. It also can be used to perform nonnegative matrix factorization. SAND2020-12650 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Van Benthem, Mark↗
DOE OSTI2020

MEP: Mobility Energy Productivity Metric

In response to the need to assess fundamental improvements in mobility as technology provides new modes, methods, and opportunities in urban areas to connect people with goods, services, and employment, a mobility-energy productivity score (MEPS) has been developed. The MEPS fundamentally measures the potential of a multi-modal system to connect a person to a variety of services and activities that define a high-quality of life. The MEPS is measured relative to the convenience and energy needed to provide connectivity. Fundamentally derived from accessibility theory, the MEPS advances practice by using readily available travel time data (either from web-based APIs or outputs from an urban transportation model) combined with established parameters that reflect the energy intensity of various travel modes, and relative frequency of activity engagement. The construction of the MEPS allows for aggregation and disaggregation to the appropriate spatial, modal, and trip purpose resolution, as analysis needs dictate. The MEPS could be used to compare alternative futures related to technology, infrastructure investment, or policy, providing a much needed tool for planners, researchers, and analysts. In other words, the metric measures how efficiently connected a place is.

Hou, Yi↗
DOE OSTI2021

QuanSimBench

QuanSimBench is a software program that performs a gate-by-gate simulation of a quantum computer with a full state vector formulation. It simulates a simplified version of Shor's algorithm with increasing number of qubits until resources are exhausted. The score (states/s) is how fast the Approximate Quantum Fourier Transform can be computed (the modular exponentiation is not timed). The goal is to quantify the ability of a computer to simulate ideal quantum circuits.

Pakin, Scott↗