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DOE OSTI2025

Towards Automated Reasoning Chains for Verification of LLM-Generated Scientific Code

With the rise of Large Language Model (LLM) generated code, including in domains like scientific computing, ensuring not only syntactical, but also mathematical correctness, has become a critical task. Traditional formal methods approaches often struggle with the ambiguity of floating-point code, and full symbolic execution is extremely costly and limited. We propose a chain-of-reasoning approach that iteratively lifts basic semantics from code into the SPIRAL system and then establishes numerical equivalency to the desired mathematical operation. Here, we leverage the ample mathematical knowledge already formalized in SPIRAL to enable the system to recognize not just different implementations of the same algorithm but fully separate approaches to solving the given problem. The chain establishes tight error bounds on the output of given code with respect to the true continuous solution it approximates, quantifying all sources of error. We demonstrate this approach by establishing the correctness of a pseudospectral solver for a simple 1-dimensional Poisson problem.

Oschatz, Quentin [Carnegie Mellon University,Pitts↗

DOE OSTI2017

Convolutional Neural Network Approach for Mapping Arctic Vegetation Using Multi-Sensor Remote Sensing Fusion

Accurate and high-resolution maps of vegetation are critical for projects seeking to understand the terrestrial ecosystem processes and land-atmosphere interactions in Arctic ecosystems, such as U.S. Department of Energy's Next Generation Ecosystem Experiment (NGEE) Arctic. However, most existing Arctic vegetation maps are at a coarse resolution and with a varying degree of detail and accuracy. Remote sensing-based approaches for mapping vegetation, while promising, are challenging in high latitude environments due to frequent cloud cover, polar darkness, and limited availability of high-resolution remote sensing datasets (e.g., ~ 5 m). This study proposes a new remote sensing based multi-sensor data fusion approach for developing high-resolution maps of vegetation in the Seward Peninsula, Alaska. We focus detailed analysis and validation study around the Kougarok river, located in the central Seward Peninsula of Alaska. We seek to evaluate the integration of hyper-spectral, multi-spectral, radar, and terrain datasets using unsupervised and supervised classification techniques over a ~343.72 km 2 area for generating vegetation classifications at a variety of resolutions (5 m and 12.5 m). We fist applied a quantitative goodness-of-fit method, called Mapcurves, that shows the degree of spatial concordance between the public coarse resolution maps and k-means clustering values and relabels the k values based on the best overlap. We develop a convolutional neural network (CNN) approach for developing high resolution vegetation maps for our study region in Arctic. We compare two CNN approaches: (1) breaking up the images into small patches (e.g., 6 × 6) and predict the vegetation class for entire patch and (2) semantic segmentation and predict the vegetation class for every pixel. We also perform accuracy assessments of the developed data products and evaluate varying CNN architectures. The fusion of hyperspectral and optical datasets performed the best, with accuracy values increased from 0.64 to 0.96-0.97 when using a training map produced by unsupervised clustering and Mapcurves labeling for both CNN models.

Langford, Zach↗

DOE OSTI2015

Enhancing the Impact of Science Data: Toward Data Discovery and Reuse

The amount of data produced in support of scientific research continues to grow rapidly. Despite the accumulation and demand for scientific data, relatively little data are actually made available for the broader scientific community. We surmise that one root of this problem is the perceived difficulty of electronically publishing scientific data and associated metadata in a way that makes it discoverable. We propose exploiting Semantic Web technologies and best practices to make metadata both discoverable and easy to publish. We share experiences in curating metadata to illustrate the cumbersome nature of data reuse in the current research environment. We also make recommendations with a real-world example of how data publishers can provide their metadata by adding limited additional markup to HTML pages on the Web. With little additional effort from data publishers, the difficulty of data discovery, access, and sharing can be greatly reduced and the impact of research data greatly enhanced.

Data Curation↗

DOE OSTI2021

Understanding Quantum Control Processor Capabilities and Limitations through Circuit Characterization

Continuing the scaling of quantum computers hinges on building classical control hardware pipelines that are scalable, extensible, and provide real time response. The instruction set architecture (ISA) of the control processor provides functional abstractions that map high-level semantics of quantum programming languages to low-level pulse generation by hardware. Here, we provide a methodology to quantitatively assess the effectiveness of the ISA to encode quantum circuits for intermediate-scale quantum devices with O(10 2 ) qubits. The characterization model that we define reflects performance, the ability to meet timing constraint implications, scalability for future quantum chips, and other important considerations making them useful guides for future designs. Using our methodology, we propose scalar (QUASAR) and vector (qV) quantum ISAs as extensions and compare them with other ISAs in metrics such as circuit encoding efficiency, the ability to meet real-time gate cycle requirements of quantum chips, and the ability to scale to more qubits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Entropy and Boundary Based Adversarial Learning for Large Scale Unsupervised Domain Adaptation

Supervised semantic segmentation methods provide state-of-the-art performance, but their performance is limited by the amount of quality labeled data they need for training. Scarcity of labeled data and non-transferablity of models, due to cross-domain discrepancy makes it a bigger challenge for remote sensing imagery analysis. In this work, we approach this problem through adversarial learning, driven by entropy and boundary of region-of-interest for unsupervised domain adaptation. This concept helps with better boundary prediction and encourages target domain entropy maps (probability/uncertainty maps) to be similar to source domains. In particular, we showed that deriving informative entropy through the adversarial learning is essential to enable the adaptation. We used a large scale cross country building extraction dataset to validate the framework. The experimental results show the usefulness of considering boundary and entropy driven adversarial learning for adaptation.

Makkar, Nikhil↗

DOE OSTI2017

Vertex reconstruction of neutrino interactions using deep learning

Deep learning offers new tools to improve our understanding of many important scientific problems. Neutrinos are the most abundant particles in existence and are hypothesized to explain the matter-antimatter asymmetry that dominates our universe. Definitive tests of this conjecture require a detailed understanding of neutrino interactions with a variety of nuclei. Many measurements of interest depend on vertex reconstruction -- finding the origin of a neutrino interaction using data from the detector, which can be represented as images. Traditionally, this has been accomplished by utilizing methods that identify the tracks coming from the interaction. However, these methods are not ideal for interactions where an abundance of tracks and cascades occlude the vertex region. Manual algorithm engineering to handle these challenges is complicated and error prone. Deep learning extracts rich, semantic features directly from raw data, making it a promising solution to this problem. In this work, deep learning models are presented that classify the vertex location in regions meaningful to the domain scientists improving their ability to explore more complex interactions.

Terwilliger, Adam↗

DOE OSTI2014

Scaling Irregular Applications through Data Aggregation and Software Multithreading

Bioinformatics, data analytics, semantic databases, knowledge discovery are emerging high performance application areas that exploit dynamic, linked data structures such as graphs, unbalanced trees or unstructured grids. These data structures usually are very large, requiring significantly more memory than available on single shared memory systems. Additionally, these data structures are difficult to partition on distributed memory systems. They also present poor spatial and temporal locality, thus generating unpredictable memory and network accesses. The Partitioned Global Address Space (PGAS) programming model seems suitable for these applications, because it allows using a shared memory abstraction across distributed-memory clusters. However, current PGAS languages and libraries are built to target regular remote data accesses and block transfers. Furthermore, they usually rely on the Single Program Multiple Data (SPMD) parallel control model, which is not well suited to the fine grained, dynamic and unbalanced parallelism of irregular applications. In this paper we present {\bf GMT} (Global Memory and Threading library), a custom runtime library that enables efficient execution of irregular applications on commodity clusters. GMT integrates a PGAS data substrate with simple fork/join parallelism and provides automatic load balancing on a per node basis. It implements multi-level aggregation and lightweight multithreading to maximize memory and network bandwidth with fine-grained data accesses and tolerate long data access latencies. A key innovation in the GMT runtime is its thread specialization (workers, helpers and communication threads) that realize the overall functionality. We compare our approach with other PGAS models, such as UPC running using GASNet, and hand-optimized MPI code on a set of typical large-scale irregular applications, demonstrating speedups of an order of magnitude.

Aggregation↗

DOE OSTI2023

UnifyFS: A User-level Shared File System for Unified Access to Distributed Local Storage

We introduce UnifyFS, a user-level file system that aggregates node-local storage tiers available on high performance computing (HPC) systems and makes them available to HPC applications under a unified namespace. UnifyFS employs transparent I/O interception, so it does not require changes to application code and is compatible with commonly used HPC I/O libraries. The design of UnifyFS supports the predominant HPC I/O workloads and is optimized for bulk-synchronous I/O patterns. Furthermore, UnifyFS provides customizable file system semantics to flexibly adapt its behavior for diverse I/O workloads and storage devices. In this paper, we discuss the unique design goals and architecture of UnifyFS and evaluate its performance on a leadership-class HPC system. In our experimental results, we demonstrate that UnifyFS exhibits excellent scaling performance for write operations and can improve the performance of application checkpoint operations by as much as 3× versus a tuned configuration.

Brim, Michael↗

DOE OSTI2026

LibraryX: A Framework for Cross-Library-Call Optimization

Scientific applications utilize performance libraries as a software engineering concept: these libraries encapsulate important and well-understood (mathematical) operations, allow for reuse, and are implemented and tuned by experts. Domain scientists then implement complex algorithms based on these domainspecific libraries. While individual library calls are optimized, larger performance gains across sequences of calls—sometimes spanning multiple libraries—are often unrealized, forcing a trade-off between performance and implementation complexity.To overcome this issue, we propose LibraryX, an approach and a system that allows for cross-library-call optimization even when library calls stem from multiple performance libraries. LibraryX annotates library calls with semantic information and optimizes entire directed acyclic graphs (DAGs) of calls dynamically using the SPIRAL code generation system. We demonstrate its effectiveness across a range of memory bound workloads, achieving significant speedups on Nvidia, AMD, and Intel accelerators compared to code using native libraries without cross-call optimization.

Rao, Sanil [Carnegie Mellon University,Department ↗

DOE OSTI2019

Computationally Efficient Learning of Quality Controlled Word Embeddings for Natural Language Processing

Deep learning (DL) has been used for many natural language processing (NLP) tasks due to its superior performance as compared to traditional machine learning approaches. In DL models for NLP, words are represented using word embeddings, which capture both semantic and syntactic information in text. However, 90-95% of the DL trainable parameters are associated with the word embeddings, resulting in a large storage or memory footprint. Therefore, reducing the number of word embedding parameters is critical, especially with the increase of vocabulary size. In this work, we propose a novel approximate word embeddings approach for convolutional neural networks (CNNs) used for text classification tasks. The proposed approach significantly reduces the number of model trainable parameters without noticeably sacrificing in computing performance accuracy. Compared to other techniques, our proposed word embeddings technique does not require modifications to the DL model architecture. We evaluate the performance of the the proposed word embeddings on three classification tasks using two datasets, composed of Yelp and Amazon reviews. The results show that the proposed method can reduce the number of word embeddings parameters by 98% and 99% for the Yelp and Amazon datasets respectively, with no drop in computing accuracy.

Alawad, Mohammed↗

DOE OSTI2018

Building Extraction at Scale Using Convolutional Neural Network: Mapping of the United States

Establishing up-to-date large scale building maps is essential to understand the urban dynamics, such as estimating population, urban planning, and many other applications. Although many computer vision tasks have been successfully carried out with deep convolutional neural networks, there is a growing need to understand their large scale impact on building mapping with remote sensing imagery. In this paper, taking advantage of the scalability of convolutional neural networks (CNNs) and using only few areas with the abundance of building footprints, for the first time we conduct a comparative analysis of four state-of-the-art CNNs for extracting building footprints across the entire continental United States. The four CNN architectures namely: Branch-out CNN, fully convolutional network (FCN), conditional random field as recurrent neural network (CRFasRNN), and SegNet, support semantic pixelwise labeling and focus on capturing textural information at multiscale. We use 1-meter resolution aerial images from National Agriculture Imagery Program as the test-bed, and compare the extraction results across the four methods. In addition, we propose to combine signed-distance labels with SegNet, the preferred CNN architecture identified by our extensive evaluations, to advance building extraction results to instance level. We further demonstrate the usefulness of fusing additional near IR information into the building extraction framework. Large scale experimental evaluations are conducted and reported using metrics that include: Precision, recall rate, intersection over union, and the number of buildings extracted. With the improved CNN model and no requirement of further postprocessing, we have generated building maps for the United States with an average processing time less than one minute for an area of size ∼ 56 km 2 . Finally, the quality of extracted buildings and processing time demonstrated that the proposed CNN based framework fits the need of building extraction at scale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

DeepAndes: A Self-Supervised Vision Foundation Model for Multispectral Remote Sensing Imagery of the Andes

By mapping sites at large scales usingremotely sensed data, archaeologists can generate unique insights into long-term demographic trends, interregional social networks, and human adaptations in the past. Remote sensing surveys complement field-based approaches, and their reach can be especially great when combined with deep learning and computer vision techniques. However, conventional supervised deep learning methods face challenges in annotating fine-grained archaeological features at scale. In addition, while recent vision foundation models have shown remarkable success in learning large-scale remote sensing data with minimal annotations, most off-the-shelf solutions are designed for RGB images rather than multispectral satellite imagery, such as the eight-band data used in our study. In this article, we introduce DeepAndes, a transformer-based vision foundation model trained on three million multispectral satellite images, specifically tailored for Andean archaeology. DeepAndes incorporates a customized DINOv2 self-supervised learning algorithm optimized for eight-band multispectral imagery, marking the first foundation model designed explicitly for the Andes region. We evaluate its image understanding performance through imbalanced image classification, image instance retrieval, and pixel-level semantic segmentation tasks. Our experiments show that DeepAndes achieves superior F1 scores, mean average precision, and Dice scores in few-shot learning scenarios, significantly outperforming models trained from scratch or pretrained on smaller datasets. This underscores the effectiveness of large-scale self-supervised pretraining in archaeological remote sensing.

Guo, Junlin [Vanderbilt Univ., Nashville, TN (Unit↗

DOE OSTI2018

Device Access Abstractions for Resilient Information Architecture Platform for Smart Grid

An open application platform distributes the intelligence and control capability to local endpoints (or nodes) reducing total network traffic, improving speed of local actions by avoiding latency, and improving reliability by reducing dependencies on numerous devices and communication interfaces. The platform must be multi-tasking and able to host multiple applications running simultaneously. Given such a system, the core functions of power grid control systems include grid state determination, low level control, fault intelligence and reconfiguration, outage intelligence, power quality measurement, remote asset monitoring, configuration management, power and energy management (including local distributed energy resources, such as wind, solar and energy storage) can be eventually distributed. However, making this move requires extensive regression testing of systems to prove out new technologies, such as phasor measurement units (PMU). Additionally, as the complexity of the systems increase with the inclusion of new functionality (especially at the distribution and consumer levels), hidden coupling issues becomes a challenge with possible N-way interactions known and not known by device and application developers. Therefore, it is very important to provide core abstractions that ensure uniform operational semantics across such interactions. Here in this paper, we describe the pattern for abstracting device interactions we have developed for the RIAPS platform in the context of a microgrid control application we have developed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

GRUMDN: A Multi-Task Model for Predicting Human Patterns-of-Life from Stay Transition Data

Understanding human patterns-of-life (PoL) is essential towards ensuring safe and secure indoor facility environment as well as outdoor urban environment. Prediction of human movement in between places of interest is vital in understanding human PoL. Movement between spaces maybe represented and detected in one of the two forms: 1) trajectories: locations measured at regular time intervals by mobile sensors, bluetooth or GPS sensors; or 2) stay transitions: semantic PoI (points of interest) and stay duration data measurable by eventbased sensors that collect data when a check-in or check-out event is detected. Stay transition data provides a more compressed data format compared to trajectories data, especially in situations with longer stay durations, while preserving the information necessary for PoL analysis. Now as introduced briefly in the paper, our deployed end application (Digital Twin of a facility with non-player characters, besides the interactive user in virtual reality) needed a well-performing and validated AI/ML model for simulating high quality stay transitions behavior. In this study we thus primarily present our findings with developing and validating that model, which is a multi-task neural network for stay transition prediction. The neural network consists of two heads, for corresponding two tasks of stay category prediction and stay duration prediction. We evaluated gated recurrent units and multi-layer perceptrons of varying network sizes for stay category prediction; while mixture density networks, noisy generator-only networks, and generative adversarial networks of varying network sizes for stay duration prediction. We have then evaluated four multi-task models, constructed by combining these specialized models, on their ability to predict stay transition data. We tested our models on datasets from two different cases: 1) a simulation-generated dataset of indoor movement within the HFIR (high flux isotope reactor) nuclear reactor facility at Oak Ridge National Laboratory (ORNL); and 2) the GeoLife human mobility dataset of outdoor urban movement available in literature. Our results indicate that GRUMDN, which combines gated recurrent units (GRU) for stay category prediction task, and mixture density networks (MDN) for stay duration prediction task, did overall outperform other multitask models and the current state-of-the-art.

Gunaratne, Chathika [ORNL] (ORCID:0000000225088745↗

DOE OSTI2025

Learning-Based Quantum Compilation: Translating QASM to QIR with CodeBERT

We propose a learning-based approach to quantum compilation by translating OpenQASM to Quantum Intermediate Representation (QIR) using a fine-tuned CodeBERT model. Trained on 10,000 synthetic QASM-QIR pairs, the model captures code semantics while addressing QIR verbosity and the 512-token limit via a custom token compression scheme. Finetuning was performed on the Frontier supercomputer, with results showing syntactic correctness and stable validation loss reduction. Our method moves toward enabling flexible, language-modeldriven quantum software tools. It also introduces syntax error handling and the possibility of incorporating classical control constructs, addressing limitations in existing rule-based compilers like qBraid-QIR. While the current model has been validated on quantum-only circuits, we propose future evaluations on hybrid quantum-classical examples. This poster will provide architecture insights, compression examples, training loss plots, and QIR outputs. Our work highlights the potential for scalable, adaptable compilation in future quantum toolchains.

Afrose, Sharmin [ORNL]↗

DOE OSTI2025

Data Management in the Continuum: Cross-facility Object-based Data Transfers

Scientific workflows are evolving from relying on a monolithic storage subsystem at a single High-Performance Computing (HPC) facility to using geographically distributed file systems, repositories, and cloud storage. As a result, storing, accessing, transferring, and managing scientific data have become highly complex and prone to performance inefficiencies. This paper delves into these challenges by exploring an optimized end-to-end interface designed to seamlessly connect various local and remote storage systems, enabling efficient data movement of objects across HPC–Cloud and HPC–HPC environments. We showcase this capability through an object-focused data management runtime system, discuss the effects of relaxed consistency semantics in distributed object scenarios, and illustrate its application in an earthquake simulation workflow. Besides reducing the amount of data by selectively transferring regions of interest, our facility-local results achieved a speedup of 45 × over an optimized HDF5 usage and 15 × over the HDF5 with caching by using the new interface in PDC-XF.

Bez, Jean Luca↗

DOE OSTI2013

Composing Data Parallel Code for a SPARQL Graph Engine

Big data analytics process large amount of data to extract knowledge from them. Semantic databases are big data applications that adopt the Resource Description Framework (RDF) to structure metadata through a graph-based representation. The graph based representation provides several benefits, such as the possibility to perform in memory processing with large amounts of parallelism. SPARQL is a language used to perform queries on RDF-structured data through graph matching. In this paper we present a tool that automatically translates SPARQL queries to parallel graph crawling and graph matching operations. The tool also supports complex SPARQL constructs, which requires more than basic graph matching for their implementation. The tool generates parallel code annotated with OpenMP pragmas for x86 Shared-memory Multiprocessors (SMPs). With respect to commercial database systems such as Virtuoso, our approach reduces memory occupation due to join operations and provides higher performance. We show the scaling of the automatically generated graph-matching code on a 48-core SMP.

Big data↗

DOE OSTI2020

Analysis of Threading Libraries for High Performance Computing

With the appearance of multi-/many core machines, applications and runtime systems have evolved in order to exploit the new on-node concurrency brought by new software paradigms. POSIX threads (Pthreads) was widely-adopted for that purpose and it remains as the most used threading solution in current hardware. Lightweight thread (LWT) libraries emerged as an alternative offering lighter mechanisms to tackle the massive concurrency of current hardware. In this article, we analyze in detail the most representative threading libraries including Pthread- and LWT-based solutions. In addition, to examine the suitability of LWTs for different use cases, we develop a set of microbenchmarks consisting of OpenMP patterns commonly found in current parallel codes, and we compare the results using threading libraries and OpenMP implementations. Moreover, we study the semantics offered by threading libraries in order to expose the similarities among different LWT application programming interfaces and their advantages over Pthreads. This article exposes that LWT libraries outperform solutions based on operating system threads when tasks and nested parallelism are required.

GLT↗