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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

AI & Physics-Based Bad Command/Data Detection in Large Power Electronics Systems: Multi-Port Autonomous Reconfigurable Solar Power Plant (MARS)

Detection of bad data from measurement sensors and bad commands from control centers need to be carried out to avoid instabilities within large power electronics systems. Towards the same, in this paper, model and data driven methods are proposed to identify anomalies in measured data and commands received by large power electronics systems. The large power electronics system considered in this paper is a multi-port autonomous reconfigurable solar power plant (MARS), which consists of photovoltaic (PV) and energy storage systems (ESSs) that connect to high-voltage direct current (HVdc) system and transmission ac power grid. The proposed algorithms in the MARS power plant to detect bad data from measurements and bad commands from control centers are evaluated in simulations and hardware-in-the-loop (HIL) tests. Furthermore, it has been observed that the proposed algorithms are able to detect bad measurements and commands in all the use cases evaluated.

14 SOLAR ENERGY↗
DOE OSTI2025

Using AI tools to analyze periodic phenomena

Here, in this report, we describe how students can use natural language to prompt ChatGPT to conduct the analysis of complex periodic acceleration data collected using their smartphones. Students may use this approach to characterize human physiological tremor frequency. Students can choose to use their own data, or, for privacy purposes, use an anonymized set of data provided to them.

Klay, Jennifer L. [California Polytechnic State Un↗
DOE OSTI2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics

COVID-19 has claimed more than 2.7 × 10^6 lives and resulted in over 124 × 10^6 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled.

Lee, Hyungro↗
DOE OSTI2025

CAFE AU LAIT: Compute-Aware Federated Augmented Low-Rank AI Training

Federated finetuning is crucial for unlocking the knowledge embedded in pretrained Large Language Models (LLMs) when data are geographically distributed across clients. Unlike finetuning with data from a single institution, federated finetuning allows collaboration across multiple institutions, enabling the utilization of diverse and decentralized datasets while preserving data privacy. Given the high computing costs of LLM training and the emphasis on energy efficiency in Federated Learning (FL), Low-Rank Adaptation (LoRA) has emerged as a widely adopted algorithm due to its significantly reduced number of trainable parameters. However, this assumes that all data silos have the necessary computing resources to compute local updates of LLMs. Nevertheless, in practice, the computing resources across clients are highly heterogeneous: while some may have access to hundreds of GPUs, others might have limited or no GPU access. Recently, federated finetuning using synthetic data has been proposed, allowing clients to participate in a collaborative training run without training LLMs locally. However, our experimental results reveal a performance gap between models trained using synthetic data and those trained using local updates. Motivated by the observed heterogeneity in computing resources and the performance gap, we propose a novel two-stage algorithm that leverages the storage and computing capabilities of a strong server. In the first stage, under the coordination of the strong server, clients with limited computing resources collaborate to generate synthetic data, which is transferred to and stored on the strong server. In the second stage, the strong server uses this synthetic data on behalf of the resource-constrained clients to perform federated LoRA finetuning alongside clients with sufficient computing resources. This approach ensures that all clients can participate in the finetuning process. Experimental results demonstrate that incorporating local updates from even a small fraction of clients improves performance compared to using synthetic data for all clients. Furthermore, we incorporate the Gaussian mechanism in both stages to guarantee client-level differential privacy.

Wang, Jiayi [ORNL]↗
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

AI for Earthquake Physics

The core LANL program sponsored by Office of Science, Basic Energy Science, Chemical Sciences, Geosciences, and Biosciences (DOE-BES-CSGB) and led by PI Johnson aims to research earthquake faults to advance fault physics and earthquake hazards. All work completed is required to be made publicly available through publications and open-source codes supporting the published results. All routines are/will-be written in open source python and applied to publicly available data sets. These routines will format data from input into models, develop and test modeling frameworks for the problems addressed, and produce figures applicable to peer-reviewed manuscripts. All work is reviewed for Los Alamos Unlimited Release before submitting to a journal. This summary encompasses recently completed work and work to be complete for the duration of the program.

Johnson, Christopher↗
DOE OSTI2026

?hem-GPT series of AI models

A suite of chemistry GPT models built using Transform Your World are available at DOI, from which one example is mirrored on Hugging Face. https://huggingface.co/asalij/Xhem-GPT-2

Salij, Andrew↗
DOE OSTI2026

STAT_UQ_AI

Code to reproduce results in "Statistical Uncertainty Quantification for Aggregate Performance Metrics in Machine Learning Benchmarks".

Gopalan, Giri↗
DOE OSTI2020

Potentially adaptive SARS-CoV-2 mutations discovered with novel spatiotemporal and explainable AI models

Abstract Background A mechanistic understanding of the spread of SARS-CoV-2 and diligent tracking of ongoing mutagenesis are of key importance to plan robust strategies for confining its transmission. Large numbers of available sequences and their dates of transmission provide an unprecedented opportunity to analyze evolutionary adaptation in novel ways. Addition of high-resolution structural information can reveal the functional basis of these processes at the molecular level. Integrated systems biology-directed analyses of these data layers afford valuable insights to build a global understanding of the COVID-19 pandemic. Results Here we identify globally distributed haplotypes from 15,789 SARS-CoV-2 genomes and model their success based on their duration, dispersal, and frequency in the host population. Our models identify mutations that are likely compensatory adaptive changes that allowed for rapid expansion of the virus. Functional predictions from structural analyses indicate that, contrary to previous reports, the Asp 614 Gly mutation in the spike glycoprotein (S) likely reduced transmission and the subsequent Pro 323 Leu mutation in the RNA-dependent RNA polymerase led to the precipitous spread of the virus. Our model also suggests that two mutations in the nsp13 helicase allowed for the adaptation of the virus to the Pacific Northwest of the USA. Finally, our explainable artificial intelligence algorithm identified a mutational hotspot in the sequence of S that also displays a signature of positive selection and may have implications for tissue or cell-specific expression of the virus. Conclusions These results provide valuable insights for the development of drugs and surveillance strategies to combat the current and future pandemics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Path-BigBird: An AI-Driven Transformer Approach to Classification of Cancer Pathology Reports

PURPOSE Surgical pathology reports are critical for cancer diagnosis and management. To accurately extract information about tumor characteristics from pathology reports in near real time, we explore the impact of using domain-specific transformer models that understand cancer pathology reports. METHODS We built a pathology transformer model, Path-BigBird, by using 2.7 million pathology reports from six SEER cancer registries. We then compare different variations of Path-BigBird with two less computationally intensive methods: Hierarchical Self-Attention Network (HiSAN) classification model and an offthe-shelf clinical transformer model (Clinical BigBird). We use five pathology information extraction tasks for evaluation: site, subsite, laterality, histology, and behavior. Model performance is evaluated by using macro and micro F 1 scores. RESULTS We found that Path-BigBird and Clinical BigBird outperformed the HiSAN in all tasks. Clinical BigBird performed better on the site and laterality tasks. Versions of the Path-BigBird model performed best on the two most difficult tasks: subsite (micro F 1 score of 72.53, macro F 1 score of 35.76) and histology (micro F 1 score of 80.96, macro F 1 score of 37.94). The largest performance gains over the HiSAN model were for histology, for which a Path-BigBird model increased the micro F 1 score by 1.44 points and the macro F 1 score by 3.55 points. Overall, the results suggest that a Path-BigBird model with a vocabulary derived from wellcurated and deidentified data is the best-performing model. CONCLUSION The Path-BigBird pathology transformer model improves automated information extraction from pathology reports. Although Path-BigBird outperforms Clinical BigBird and HiSAN, these less computationally expensive models still have utility when resources are constrained.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Chromatin structures from integrated AI and polymer physics model

The physical organization of the genome in three-dimensional space regulates many biological processes, including gene expression and cell differentiation. Three-dimensional characterization of genome structure is critical to understanding these biological processes. Direct experimental measurements of genome structure are challenging; computational models of chromatin structure are therefore necessary. We develop an approach that combines a particle-based chromatin polymer model, molecular simulation, and machine learning to efficiently and accurately estimate chromatin structure fromindirectmeasures of genome structure. More specifically, we introduce a new approach where the interaction parameters of the polymer model are extracted from experimental Hi-C data using a graph neural network (GNN). We train the GNN on simulated data from the underlying polymer model, avoiding the need for large quantities of experimental data. The resulting approach accurately estimates chromatin structures across all chromosomes and across several experimental cell lines despite being trained almost exclusively on simulated data. The proposed approach can be viewed as a general framework for combining physical modeling with machine learning, and it could be extended to integrate additional biological data modalities. Ultimately, we achieve accurate and high-throughput estimations of chromatin structure from Hi-C data, which will be necessary as experimental methodologies, such as single-cell Hi-C, improve.

Biochemistry & Molecular Biology↗
DOE OSTI2022

Defect identification in simulated Bragg coherent diffraction imaging by automated AI

X-ray Bragg coherent diffraction imaging is a powerful technique for operando and in situ materials characterization and provides a unique means of quantifying the influence of one-dimensional (1D) and two-dimensional (2D) material defects on material response. However, obtaining full images from raw x-ray diffraction data is nontrivial and computationally intensive, precluding real-time experimental feedback. Here, we present a machine learning approach to identify the presence of crystalline line defects (edge and screw) in samples from the raw, 2D, coherent diffraction data without the need for image reconstruction through iterative phase retrieval. Further, we compare different approaches to designing neural networks for this application and demonstrate the potential of automated ML (autoML) approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2020

AI Denoising to Accelerate Detector Simulation

Detector simulation is critical to experimental HEP; however this simulation (commonly done through toolkits such as Geant4) is computationally intensive. Performance can be improved somewhat through technical optimization, but more is needed. Using machine learning (ML) to accelerate simulation is a promising field, however efforts to use generative adversarial networks (GANs) or optimized autoencoders have faced issues. Using convolutional neural networks (CNNs) for denoising has been successful in non-HEP applications such as image processing. This poster investigates the efficacy of using CNNs to denoise Geant4 simulations. This could increase the accuracy of simulations performed under settings designed to increase computational efficiency.

Franklin, Lena↗