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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 73 records · Page 4

Conformalized-KANs: Uncertainty Quantification with Coverage Guarantees for Kolmogorov-Arnold Networks (KANs) in Scientific Machine Learning

This paper explores uncertainty quantification (UQ) methods in the context of Kolmogorov–Arnold Networks (KANs). We apply an ensemble approach to KANs to obtain a heuristic measure of UQ, enhancing interpretability and robustness in modeling complex functions. Building on this, we introduce Conformalized-KANs, which integrate conformal prediction, a distribution-free UQ technique, with KAN ensembles to generate calibrated prediction intervals with guaranteed coverage.} Extensive numerical experiments are conducted to evaluate the effectiveness of these methods, focusing particularly on the robustness and accuracy of the prediction intervals under various hyperparameter settings. We show that the conformal KAN predictions can be applied to recent extensions of KANs, including Finite Basis KANs (FBKANs) and multifideilty KANs (MFKANs). The results demonstrate the potential of our approaches to significantly improve the reliability and applicability of KANs in scientific machine learning.

• Artificial intelligence (AI) / machine learning ↗

Immersive Scientific Visualization of Molten-Salt Reactor Waste Characteristics Using Virtual Reality

Immersive visualization is changing how we explore, communicate, and understand complex scientific systems. In nuclear energy, an area in which data are often multidimensional, time-dependent, and difficult to interpret, virtual reality (VR) represents a powerful and intuitive informational medium. This work introduces a VR-based platform that visualizes the post-shutdown behavior and waste management lifecycle of molten-salt reactors (MSRs), a next-generation reactor type with unique operational and safety characteristics. The platform, built in Unity, is streamed on the Meta Quest 3 headset. It transforms high-fidelity simulation data into an interactive, immersive experience. Users can explore time-dependent reactor characteristics such as nuclide decay, which is a key factor for evaluating reactor waste strategies. The datasets were generated using the MOOSE (Multiphysics Object-Oriented Simulation Environment) framework and then processed through ParaView scripting for smooth integration into Unity. From a visualization standpoint, the platform emphasizes spatial storytelling, temporal exploration, and user-centered interaction. Users can navigate 3D reactor geometries, slice through volumetric data, and manipulate time to observe how physical phenomena evolve. Real-scale rendering and embodied interaction make the experience feel tangible. The interface is designed to be accessible, even to those without nuclear or simulation expertise. This lowers the barrier for stakeholders, policymakers, and the general public, while still supporting expert analysis and collaborative decision-making. This work shows how immersive visualization can function as both a scientific tool and a communication interface. By integrating simulation, processing, and visualization into a cohesive workflow, we offer a scalable framework for immersive scientific storytelling. The modular design supports future extensions to other reactor types and lifecycle stages, from shutdown to long-term storage, making the platform adaptable for both research and outreach.

99 - GENERAL AND MISCELLANEOUS↗

An Efficient Storage-Driven Machine Learning Model for Performance in the Era of Multimodal Scientific Data

Scientific workflows are increasingly relying on machine learning (ML), simulation, and hybrid techniques to predict, understand, and optimize the behavior of complex experiments. High-performance computing has greatly improved researchers’ ability to acquire diverse data modalities in these workflows. Recent studies suggest that the performance of machine learning models can be improved by integrating data from various sources. Unfortunately, these workloads pose unprecedent pressure on the network storage to meet the demands associated with accessing these multimodal data. To mitigate the impact of intensive IO, we propose a solution that utilizes a multi-tier High-Performance Computing (HPC) distributed storage and data processing framework, placing computation where the data resides for better performance. By adopting this project, the scientific community will gain new opportunities to explore multimodal storage-driven possibilities, integrating multiple scientific data sources with advanced streaming frameworks. Additionally, our framework effectively utilizes computing resources and bridges the gaps identified by HPC experts. Our proposed approach tackles scalability and persistence challenges by leveraging native persistency, which has posed difficulties in traditional approaches. Furthermore, we seek to enhance fault-tolerance and load-balance of computations by leveraging real-time streaming in diverse scientific computing environments, thereby propelling advanced scientific computing research into the next generation.

97 MATHEMATICS AND COMPUTING↗

Generative Adversarial Networks and Mixture Density Networks-Based Inverse Modeling for Microstructural Materials Design

Abstract There are two broad modeling paradigms in scientific applications: forward and inverse. While forward modeling estimates the observations based on known causes, inverse modeling attempts to infer the causes given the observations. Inverse problems are usually more critical as well as difficult in scientific applications as they seek to explore the causes that cannot be directly observed. Inverse problems are used extensively in various scientific fields, such as geophysics, health care and materials science. Exploring the relationships from properties to microstructures is one of the inverse problems in material science. It is challenging to solve the microstructure discovery inverse problem, because it usually needs to learn a one-to-many nonlinear mapping. Given a target property, there are multiple different microstructures that exhibit the target property, and their discovery also requires significant computing time. Further, microstructure discovery becomes even more difficult because the dimension of properties (input) is much lower than that of microstructures (output). In this work, we propose a framework consisting of generative adversarial networks and mixture density networks for inverse modeling of structure–property linkages in materials, i.e., microstructure discovery for a given property. The results demonstrate that compared to baseline methods, the proposed framework can overcome the above-mentioned challenges and discover multiple promising solutions in an efficient manner.

36 MATERIALS SCIENCE↗

First Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

Accurate, reliable nuclear data is essential for the success of Federal missions such as nonproliferation, nuclear forensics, homeland security, national defense, space exploration, clean energy generation, and scientific research. Data access is also key to innovative commercial developments such as new medicines, automated industrial controls, energy exploration, energy security, nuclear reactor design, and isotope production. The United States Nuclear Data Program (USNDP) is the domestic custodian of nuclear data. In its April 2022 meeting, the DOE/NSF Nuclear Science Advisory Committee was charged with preparing two reports on nuclear data. In this first report, we review recent accomplishments of the USNDP and discuss complementary and collaborative international efforts. Detailed descriptions of nuclear data needs for basic science, nonproliferation, national security, nuclear energy together with medical and space applications are also presented. Lastly, a set of specific cross-cutting nuclear data needs with relevance for multiple applications areas are also identified for further discussion in a follow-on report planned for release at the end of January 2023.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗

Epithermal and Fast Neutron Radiography Facility HFIR Futures – Enhanced Capabilities Series (Vol. 8)

The Sustaining and Enhancing Nuclear Science Initiative at Oak Ridge National Laboratory (ORNL) was created to explore potential enhancements to scientific capabilities in the High Flux Isotope Reactor as part of a reactor pressure vessel replacement project. One proposed scientific enhancement included creation of an epithermal and fast neutron radiography station on the HB-3 beam tube with the capability to image highly radioactive specimens such as irradiated nuclear fuel rods, isotope production targets, or spallation neutron target materials. This document summarizes findings and recommendations from a working group of ORNL staff tasked with conceptualizing such a facility and includes a background of similar instruments at other research facilities, technical specifications, and an estimate of procurement cost and schedule.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Self-Driving Laboratories for Chemistry and Materials Science

Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through the automation of experimental workflows, along with autonomous experimental planning, SDLs hold the potential to greatly accelerate research in chemistry and materials discovery. This review provides an in-depth analysis of the state-of-the-art in SDL technology, its applications across various scientific disciplines, and the potential implications for research and industry. This review additionally provides an overview of the enabling technologies for SDLs, including their hardware, software, and integration with laboratory infrastructure. Most importantly, this review explores the diverse range of scientific domains where SDLs have made significant contributions, from drug discovery and materials science to genomics and chemistry. We provide a comprehensive review of existing real-world examples of SDLs, their different levels of automation, and the challenges and limitations associated with each domain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping

Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bias AI, has grown from a focus on data analysis to now controlling experiment design, simulation, execution and analysis in closed-loop autonomous systems. The CAMEO (closed-loop autonomous materials exploration and optimization) algorithm employs scientific AI to address two tasks: learning a material system’s composition-structure relationship and identifying materials compositions with optimal functional properties. By integrating these, accelerated materials screening across compositional phase diagrams was demonstrated, resulting in the discovery of a best-in-class phase change memory material. Key to this success is the ability to guide subsequent measurements to maximize knowledge of the composition-structure relationship, or phase map. In this work we investigate the benefits of incorporating varying levels of prior physical knowledge into CAMEO’s autonomous phase-mapping. This includes the use of ab-initio phase boundary data from the AFLOW repositories, which has been shown to optimize CAMEO’s search when used as a prior.

97 MATHEMATICS AND COMPUTING↗

Visualization for Scientific Discovery, Decision-Making, and Communication

Visualization–the use of visual elements to explore data, form hypotheses, or convey conclusions–is an integral part of the scientific process. Starting from an initial exploration of new data to illustrating outcomes to the general public, visualization is one of the most intuitive and powerful modes of communication. With the explosion of new data sources and types, unprecedented volumes of data, and new technologies, such as virtual reality and AI, visualization has become increasingly essential but also ever more challenging. Department of Energy’s (DOE) Office of Advanced Scientific Computing Research (ASCR) sponsored a Basic Research Needs workshop in January 2022 to understand the major opportunities and grand challenges in visualization tools and technologies for scientific computing, with a special focus on DOE-relevant applications and goals. The workshop identified five priority research directions (PRDs) for visualization to support scientific discovery, decision-making, and communication.

97 MATHEMATICS AND COMPUTING↗

Report for the ASCR Workshop on Visualization for Scientific Discovery, Decision-Making, and Communication

Visualization—the use of visual elements to explore data, form hypotheses, or convey conclusions—is an integral part of the scientific process. Starting from an initial exploration of new data to illustrating outcomes for the general public, visualization is one of the most intuitive and powerful modes of communication. With the explosion of new data sources and types, unprecedented volumes of data, and new technologies, such as virtual reality (VR) and artificial intelligence (AI), visualization has become increasingly essential but also ever more challenging. The Department of Energy’s (DOE) Office of Advanced Scientific Computing Research (ASCR) sponsored a Basic Research Needs workshop in January 2022 to understand the major opportunities and grand challenges in visualization tools and technologies for scientific computing as well as for DOE-relevant applications and goals in general. The workshop identified five priority research directions (PRDs) for visualization to support scientific discovery, decision making, and communication. The first three PRDs describe interconnected research themes addressing the need for new techniques to deal with complex data, uncertainty, and interpretability (PRD 1); the need for scalable and interoperable software stacks (PRD 2); and the challenges and opportunities inherent in new technologies, such as VR, cloud, or exascale computing (PRD 3). The remaining two PRDs describe foundational research themes that recognize the potential of visualizations to provide equitable access to information and to strengthen the scientific discourse (PRD 4); and the need to consider human factors when designing visualizations (PRD 5). Collectively, these PRDs form the pillars for a coherent, long-term research and development strategy in Visualization for Scientific Discovery, Decision-Making, and Communication in the context of the Office of Science’s mission scope.

97 MATHEMATICS AND COMPUTING↗

Interactive Visual Study of Multiple Attributes Learning Model of X-Ray Scattering Images

Existing interactive visualization tools for deep learning are mostly applied to the training, debugging, and refinement of neural network models working on natural images. However, visual analytics tools are lacking for the specific application of x-ray image classification with multiple structural attributes. In this paper, we present an interactive system for domain scientists to visually study the multiple attributes learning models applied to x-ray scattering images. It allows domain scientists to interactively explore this important type of scientific images in embedded spaces that are defined on the model prediction output, the actual labels, and the discovered feature space of neural networks. Users are allowed to flexibly select instance images, their clusters, and compare them regarding the specified visual representation of attributes. The exploration is guided by the manifestation of model performance related to mutual relationships among attributes, which often affect the learning accuracy and effectiveness. The system thus supports domain scientists to improve the training dataset and model, find questionable attributes labels, and identify outlier images or spurious data clusters. Case studies and scientists feedback demonstrate its functionalities and usefulness.

97 MATHEMATICS AND COMPUTING↗

A2SD: Accelerating Scientific Innovation Through Autonomous Discovery Systems

The 2025 Advancing Autonomous Scientific Discovery (A2SD) workshop convened researchers from academia, national laboratories, and industry to explore the transformative role of autonomy in scientific discovery. The workshop highlighted a convergence of artificial intelligence, robotics, and computational workflows into autonomous systems capable of accelerating the scientific process. Presentations and discussions spanned autonomous experimentation, intelligent workflow orchestration, digital twins, and agent-based systems for managing complex research ecosystems. Key challenges discussed included interoperability across heterogeneous infrastructures, near real-time data management under FAIR principles, reproducibility, and the integration of human oversight. The workshop also emphasized the need for modular software interfaces, federated learning models, and education initiatives to support a next-generation scientific workforce.

Taufer, Michela [University of Tennessee, Knoxvill↗

Persistence Control of Engineered Functions in Complex Soil Microbiomes (PerCon SFA), Secure Biosystems Design Project Data Catalog at PNNL DataHub

The Persistence Control of Engineered Functions in Complex Soil Microbiomes Project (PerCon SFA) at Pacific Northwest National Laboratory (PNNL) is a Genomic Sciences Program Biosystems Design, Science Focus Area research project consortium. Collaborating across highly integrated institutions, PerCon SFA scientists are exploring how environmental niches can be sculpted using the mechanisms of genome reduction and metabolic addiction to drive secure rhizosphere community design for robust biomass cropping in challenging environments. The PerCon SFA DataHub project repository contains publication-relevant digital dataset and metadata DOI packages, enabling exploration and download of integrated experimental dataset catalogs publicly available to a global scientific community. and metadata repository allow for exploring and downloading integrated experimental biodesign omics dataset catalogs, including experimental protocols and/or workflows, raw and/or processed data, as required by the repository, and other relevant supporting materials and/or metadata required for research reproducibility and reporting.

59 BASIC BIOLOGICAL SCIENCES↗

Integrating HPC, AI, and Workflows for Scientific Data Analysis: Report from Dagstuhl Seminar 23352

The Dagstuhl Seminar 23352, titled “Integrating HPC, AI, and Workflows for Scientific Data Analysis,” held from August 27 to September 1, 2023, was a significant event focusing on the synergy between High-Performance Computing (HPC), Artificial Intelligence (AI), and scientific workflow technologies. The seminar recognized that modern Big Data analysis in science rests on three pillars: workflow technologies for reproducibility and steering, AI and Machine Learning (ML) for versatile analysis, and HPC for handling large data sets. These elements, while crucial, have traditionally been researched separately, leading to gaps in their integration. The seminar aimed to bridge these gaps, acknowledging the challenges and opportunities at the intersection of these technologies. The event highlighted the complex interplay between HPC, workflows, and ML, noting how ML has increasingly been integrated into scientific workflows, thereby enhancing resource demands and bringing new requirements to HPC architectures, like support for GPUs and iterative computations. The seminar also addressed the challenges in adapting HPC for large-scale ML tasks, including in areas like deep learning, and the need for workflow systems to evolve to leverage ML in data analysis fully. Moreover, the seminar explored how ML could optimize scientific workflow systems and HPC operations, such as through improved scheduling and fault tolerance. A key focus was on identifying prestigious use cases of ML in HPC and understanding their unique, unmet requirements. The stochastic nature of ML and its impact on the reproducibility of data analysis on HPC systems was also a topic of discussion.

97 MATHEMATICS AND COMPUTING↗

A Framework for Integrating Quantum Simulation and High Performance Computing

Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real quantum resources. In the context of high-performance computing (HPC), the incorporation of simulation software can often take advantage of the powerful resources to help scale-up the simulation size. The configuration, installation and operation of these quantum simulation packages on HPC resources can often be rather daunting and increases friction for experimentation by scientific application developers. We describe a framework to help streamline access to quantum simulation software running on HPC resources. This includes an interface for circuit-based quantum computing tasks, as well as the necessary resource management infrastructure to make effective use of the underlying HPC resources. The primary contributions of this work include a classification of different usage models for quantum simulation in an HPC context, a review of the software architecture for our approach and a detailed description of the prototype implementation to experiment with these ideas using two different simulators (TNQVM & NWQ-Sim). We include initial experimental results running on the Frontier supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) using a synthetic workload generated via the SupermarQ quantum benchmarking framework.

Shehata, Amir [ORNL] (ORCID:0000000224531426)↗

SCIMON: Scientific Inspiration Machines Optimized for Novelty

We explore and enhance the ability of neu- ral language models to generate novel scien- tific directions grounded in literature. Work on literature-based hypothesis generation has traditionally focused on binary link prediction— severely limiting the expressivity of hypothe- ses. This line of work also does not focus on optimizing novelty. We take a dramatic depar- ture with a novel setting in which models use as input background contexts (e.g., problems, experimental settings, goals), and output natu- ral language ideas grounded in literature. We present SCIMON, a modeling framework that uses retrieval of “inspirations” from past scien- tific papers, and explicitly optimizes for novelty by iteratively comparing to prior papers and up- dating idea suggestions until sufficient novelty is achieved. Comprehensive evaluations reveal that GPT-4 tends to generate ideas with over- all low technical depth and novelty, while our methods partially mitigate this issue. Our work represents a first step toward evaluating and developing language models that generate new ideas derived from the scientific literature.

Ji, Heng↗