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DOE OSTI2022

Topical Group on Application and Industry Community Engagement Frontier Snowmass 2021 (Summary Report)

HEP community leads and operates cutting-edge experiments for the DOE Office of Science which have challenging sensing, data processing, and computing requirements that far surpass typical industrial applications. To make necessary progress in the energy, material, and fundamental sciences, development of novel technologies is often required to enable these advanced detector and accelerator programs. Our capabilities include efficient co-design, which is a prerequisite to enable the deployment of advanced techniques in a scientific setting where development spans from rapid prototyping to robust and reliable production scale. This applies across the design spectrum from the low level fabrication techniques to the high level software development. It underpins the requirement for a holistic approach of innovation that accelerates the cycle of technology development and deployment. The challenges set by the next generation of experiments requires a collaborative approach between academia, industry and national labs. Just a single stakeholder will be unable to deliver the technologies required for the success of the scientific goals. Tools and techniques developed for High Energy Physics (HEP) research can accelerate scientific discovery more broadly across DOE Office of Science and other federal initiatives and also benefit industry applications.

43 PARTICLE ACCELERATORS↗

NASA NTRS2003

Toward a Dynamically Reconfigurable Computing and Communication System for Small Spacecraft

Future science missions will require the use of multiple spacecraft with multiple sensor nodes autonomously responding and adapting to a dynamically changing space environment. The acquisition of random scientific events will require rapidly changing network topologies, distributed processing power, and a dynamic resource management strategy. Optimum utilization and configuration of spacecraft communications and navigation resources will be critical in meeting the demand of these stringent mission requirements. There are two important trends to follow with respect to NASA's (National Aeronautics and Space Administration) future scientific missions: the use of multiple satellite systems and the development of an integrated space communications network. Reconfigurable computing and communication systems may enable versatile adaptation of a spacecraft system's resources by dynamic allocation of the processor hardware to perform new operations or to maintain functionality due to malfunctions or hardware faults. Advancements in FPGA (Field Programmable Gate Array) technology make it possible to incorporate major communication and network functionalities in FPGA chips and provide the basis for a dynamically reconfigurable communication system. Advantages of higher computation speeds and accuracy are envisioned with tremendous hardware flexibility to ensure maximum survivability of future science mission spacecraft. This paper discusses the requirements, enabling technologies, and challenges associated with dynamically reconfigurable space communications systems.

Kifle, Muli↗

DOE OSTI2018

Are time crystals real?

The idea of time crystals burst across the media, with ludicrous hopes of time travel and ridiculous rumors of time portals at big international labs around the world. The reality of time crystals is a fascinating scientific advance, but doesn’t rise to the level of the hype. Fermilab’s Dr. Don Lincoln explains the truth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Materials Data Science Ontology(MDS-Onto): Unifying Domain Knowledge in Materials and Applied Data Science

Ontologies have gained popularity in the scientific community as a way to standardize terminologies in organizations’ data. Although certain cohorts have created frameworks with rules and guidelines on creating ontologies, there exist significant variations in how Materials Science ontologies are currently developed. We seek to provide guidance in the form of a unified automated framework for developing interoperable and modular ontologies for Materials Data Science that simplifies the ontology terms matching by establishing a semantic bridge up to the Basic Formal Ontology(BFO). This framework provides key recommendations on how ontologies should be positioned within the semantic web, what knowledge representation language is recommended, and where ontologies should be published online to boost their findability and interoperability. Two fundamental components of the MDS-Onto framework are the bilingual package called FAIRmaterials for ontology creation and FAIRLinked, for FAIR data creation. To showcase the practical capabilities of FAIRmaterials, we present two exemplar domain ontologies of MDS-Onto: Synchrotron X-Ray Diffraction and Photovoltaics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Advanced Modeling of Beam Physics and Performance Optimization for Nuclear Physics Colliders

High energy colliders provide a critical tool in nuclear physics study by probing the fundamental structure and dynamics of matter. To maximize the potential of scientific discovery in nuclear physics study, it is important to optimize the parameters of these colliders to attain the best performance. The performance of a collider is typically measured by its integrated luminosity of colliding beams since the probability of a new event is proportional to the integrated luminosity. However, the achievable luminosity is limited by the electromagnetic interactions (beam-beam effects) of two colliding beams at higher energy, and the interplay between the space-charge effects and the beam-beam effects at lower energy. To achieve the best performance of a collider means to attain the highest luminosity of the collider with optimized collider parameters. Optimizing the collider’s machine parameters is both computationally and experimentally expensive. A fast and robust computational framework including beam-beam and space-charge effects will be critical to attaining the best performance of the collider. In this project, we will study the beam dynamics challenges, specifically the interplay of the space-charge and the beam-beam effects, and the machine tuning models for maximizing the performance of RHIC experiments. We will develop an advanced modeling framework based on first-principles physical simulations, lattice models and the state-of-the-art machine learning methods and apply this framework to performance improvement of the RHIC in operation. We will build data manipulation packages to connect the simulation data and the experimental data with the framework, develop a self-consistent hybrid model of space-charge and beam-beam effects, study underlying physics mechanisms, build surrogate models using the labeled data, integrate the models into the advanced modeling framework, and apply the framework to RHIC luminosity (STAR and sPHENIX) optimization. The success of this project would substantially improve the performance of existing and future colliders and increase the opportunity for scientific discovery.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Advances in Kriging-Based Autonomous X-Ray Scattering Experiments

Autonomous experimentation is an emerging paradigm for scientific discovery, wherein measurement instruments are augmented with decision-making algorithms, allowing them to autonomously explore parameter spaces of interest. We have recently demonstrated a generalized approach to autonomous experimental control, based on generating a surrogate model to interpolate experimental data, and a corresponding uncertainty model, which are computed using a Gaussian process regression known as ordinary Kriging (OK). We demonstrated the successful application of this method to exploring materials science problems using x-ray scattering measurements at a synchrotron beamline. Here, we report several improvements to this methodology that overcome limitations of traditional Kriging methods. The variogram underlying OK is global and thus insensitive to local data variation. We augment the Kriging variance with model-based measures, for instance providing local sensitivity by including the gradient of the surrogate model. As with most statistical regression methods, OK minimizes the number of measurements required to achieve a particular model quality. However, in practice this may not be the most stringent experimental constraint; e.g. the goal may instead be to minimize experiment duration or material usage. We define an adaptive cost function, allowing the autonomous method to balance information gain against measured experimental cost. We provide synthetic and experimental demonstrations, validating that this improved algorithm yields more efficient autonomous data collection.

36 MATERIALS SCIENCE↗

DOE OSTI2025

HP-MDR: High-performance and Portable Data Refactoring and Progressive Retrieval with Advanced GPUs

Scientific applications produce vast amounts of data, posing grand challenges in the underlying data management and analytic tasks. Progressive compression is a promising way to address this problem, as it allows for on-demand data retrieval with significantly reduced data movement cost. However, most existing progressive methods are designed for CPUs, leaving a gap for them to unleash the power of today’s heterogeneous computing systems with GPUs.In this work, we propose HP-MDR, a high-performance and portable data refactoring and progressive retrieval framework for GPUs. Our contributions are four-fold: (1) We carefully optimize the bitplane encoding and lossless encoding, two key stages in progressive methods, to achieve high performance on GPUs; (2) We propose pipeline optimization and incorporate it with data refactoring and progressive retrieval workflows to further enhance the performance for large data process; (3) We leverage our framework to enable high-performance data retrieval with guaranteed error control for common Quantities of Interest; (4) We evaluate HP-MDR and compare it with state of the arts using five real-world datasets. Experimental results demonstrate that HP-MDR delivers an average 13.68 × and 6.31 × throughput in data refactoring and progressive retrieval tasks, respectively. It also leads to 11.22 × throughput for recomposing required data representations under Quantity-of-Interest error control and 6.04 × performance for the corresponding end-to-end data retrieval, when compared with state-of-the-art solutions.

Li, Yanliang [University of Oregon]↗

NASA NTRS1977

A review of lighter-than-air progress in the United States and its technological significance

Lighter-than-air craft for transportation and communications systems are discussed, with attention given to tethered balloons used to provide stable platforms for airborne surveillance equipment, freight-carrying balloons, manned scientific research balloons such as Atmosat, high-altitude superpressure aerostats employed in satellite communications systems, airport feeder airships, and naval surveillance airships. In addition, technical problems associated with the development of advanced aerostats, including the aerodynamics of hybrid combinations of large rotor systems and aerostat hulls, the application of composites to balloon shells, computer analyses of the complex geometrical structures of aerostats and propulsion systems for airships, are considered.

Mayer, N. J.↗

NASA NTRS1997

Opus: A Coordination Language for Multidisciplinary Applications

Data parallel languages, such as High Performance fortran, can be successfully applied to a wide range of numerical applications. However, many advanced scientific and engineering applications are multidisciplinary and heterogeneous in nature, and thus do not fit well into the data parallel paradigm. In this paper we present Opus, a language designed to fill this gap. The central concept of Opus is a mechanism called ShareD Abstractions (SDA). An SDA can be used as a computation server, i.e., a locus of computational activity, or as a data repository for sharing data between asynchronous tasks. SDAs can be internally data parallel, providing support for the integration of data and task parallelism as well as nested task parallelism. They can thus be used to express multidisciplinary applications in a natural and efficient way. In this paper we describe the features of the language through a series of examples and give an overview of the runtime support required to implement these concepts in parallel and distributed environments.

Chapman, Barbara↗

NASA NTRS2010

Computation of Earth Science Products on Spaceborne Platforms

Spaceborne sensors like NASA's Hyperion hyperspectral imager generate huge data volumes, and several near-term trends indicate that data volumes will only increase. Next-generation hyperspectral missions, such as NASA's Hyperspectral Infrared Imager (HyspIRI), will operate at higher duty cycles and higher data rates, and their users will expect products to be generated from the data in near real time [1]. Barring a sudden advance in satellite downlink capacity, these trends point to a need to process data and generate products onboard the spacecraft. Rather than downlink an entire hyperspectral image cube, onboard processing enables satellites to downlink partial or completed scientific data products, which are often one to two orders of magnitude smaller than the original image. In addition, a satellite with onboard data processing resources and direct broadcast transmission equipment could send data products directly to first responders, research scientists or other users on the ground. Next-generation space-capable data processors will have a combination of reconfigurable gate arrays, digital signal processors and general-purpose CPUs. Correctly programmed and configured, these resources are sufficient to run sophisticated data analysis programs, including hyperspectral image processing algorithms that commonly run on desktop computers [2]. This paper describes how we implemented one such program, the HSEG hierarchical image segmentation algorithm, software commonly used on desktop and parallel processors, on a hardware platform designed to mimic a next-generation space-capable data processor [3]. We also describe our approach to porting the algorithm to and optimizing it for the new platform, and determine the expected performance gains enabled by our design. This extended abstract will describe the HSEG algorithm and hardware platform in greater detail, provide an analysis of the key function within the algorithm that required hardware acceleration, and describe our implementation of that function in hardware.

Fisher, Kevin↗

DOE OSTI2016

Direct single-shot phase retrieval from the diffraction pattern of separated objects

The non-crystallographic phase problem arises in numerous scientific and technological fields. An important application is coherent diffractive imaging. Recent advances in X-ray free-electron lasers allow capturing of the diffraction pattern from a single nanoparticle before it disintegrates, in so-called ‘diffraction before destruction’ experiments. Presently, the phase is reconstructed by iterative algorithms, imposing a non-convex computational challenge, or by Fourier holography, requiring a well-characterized reference field. Here we present a convex scheme for single-shot phase retrieval for two (or more) sufficiently separated objects, demonstrated in two dimensions. In our approach, the objects serve as unknown references to one another, reducing the phase problem to a solvable set of linear equations. We establish our method numerically and experimentally in the optical domain and demonstrate a proof-of-principle single-shot coherent diffractive imaging using X-ray free-electron lasers pulses. Lastly, our scheme alleviates several limitations of current methods, offering a new pathway towards direct reconstruction of complex objects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

A multimodal large language model for materials science

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics and beyond. Integrating material structure data with language-based information through multimodal large language models (LLMs) offers great potential to support these efforts by enhancing human–artificial intelligence interaction. However, a key challenge lies in integrating atomic structures at full resolution into LLMs. In this work, we introduce MatterChat, a versatile structure-aware multimodal LLM that unifies material structural data and textual inputs into a single cohesive model. MatterChat uses a bridging module to effectively align a pretrained universal machine learning interatomic potential with a pretrained LLM, reducing training costs and enhancing flexibility. Our results demonstrate that MatterChat greatly improves performance in material property prediction and human–artificial intelligence interaction, surpassing general-purpose LLMs such as GPT-4. We also demonstrate its usefulness in applications such as more advanced scientific reasoning and step-by-step material synthesis.

Tang, Yingheng [Lawrence Berkeley National Laborat↗

DOE OSTI2020

Policy Considerations When Federating Facilities for Experimental and Observational Data Analysis

Today’s computational, experimental, and observational facilities afford us tremendous opportunities to couple theory and experiment at increasingly large scales. Empirical sensing capabilities are growing dramatically with beam line and detector improvements, and with advances in our ability to deploy large-scale data gathering observations of the natural world. The coupling of computational simulations and analysis to process the data from experimental and observational facilities is giving rise to cross-facility workflows. Such federations of facilities are in fact becoming an explicit requirement for large-scale scientific discovery. As we scale up these pipelines of scientific discovery, each participating facility needs to establish and align policies so that the federation can work seamlessly in an end-to-end manner. This chapter outlines specific policy considerations in enabling the federation of facilities for data analysis. Design choices and vital policy decisions cover the areas of data acquisition and storage, data transfer, computational resource allocation and co-scheduling, seamless federated user access, and cross-cutting governance. By highlighting the explicit and implicit interdependencies between facilities, we aim to provide facility designers and policymakers the information on policy issues to address early in a facility’s operations, thus enabling successful cross-facility federation and improved experimental and observational data analysis outcomes.

Shankar, Mallikarjun (Arjun)↗

DOE OSTI2020

Open Source Platform for Live Processing of High Data Rate Electron Microscopy (SBIR Phase I Award Topic 15, Subtopic B, Final Scientific / Technical Report)

4D scanning transmission electron microscopy (STEM) is experiencing a revolution both in terms of data size, and data veracity, as are many other areas of experimental data acquisition. This presents enormous opportunities to make new scientific discoveries, but is also hamstrung by aging software that is no longer fit for purpose. Experimental data acquisition platforms must make the same investments in software infrastructure that the simulation community made decades ago to take advantage of high-performance computing (HPC) if they hope to realize the full potential of the latest advances made in detector technology. This requires rethinking the design and deployment of hardware, moving away from small, fixed commodity computing capabilities with closed interfaces to open, modular, scalable systems designed for parallelism and throughput. The technical approach will leverage best-in-class open source technologies, and develop new approaches strategically to build an open source platform for experimental data acquisition targeting high data rate electron microscopy. The project will develop a software platform that uses the power and performance of modern HPC resources to ingest the large volume of data produced by electron microscopes using direct electron detectors. A set of configurable pipelines will be used to enable the processing to be tailored to the problem being investigated with builtin visualization of data at interactive rates. This project will leverage investments made by the DOE and other agencies to provide a powerful software platform for the experimental data community working with most powerful electron microscopes, such as 4D STEM detectors. It will create a platform that serves as a reference for the community. Permissive open source licensing will make the platform available to all, with a simple deployment strategy offering the ability to keep data close to where it is generated. This advanced software platform will require customization for each deployment, creating opportunities for software services that are typically offered to extend open source software platforms.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2008

Statistical Methodologies to Integrate Experimental and Computational Research

Development of advanced algorithms for simulating engine flow paths requires the integration of fundamental experiments with the validation of enhanced mathematical models. In this paper, we provide an overview of statistical methods to strategically and efficiently conduct experiments and computational model refinement. Moreover, the integration of experimental and computational research efforts is emphasized. With a statistical engineering perspective, scientific and engineering expertise is combined with statistical sciences to gain deeper insights into experimental phenomenon and code development performance; supporting the overall research objectives. The particular statistical methods discussed are design of experiments, response surface methodology, and uncertainty analysis and planning. Their application is illustrated with a coaxial free jet experiment and a turbulence model refinement investigation. Our goal is to provide an overview, focusing on concepts rather than practice, to demonstrate the benefits of using statistical methods in research and development, thereby encouraging their broader and more systematic application.

Parker, P. A.↗

DOE OSTI2023

A Systematic Study to Determine 5G Baseline Performance for Scientific Computing

The fifth-generation (5G) cellular networks envisions achieving higher data rates, improved connectivity, reduced latency, and better quality of service (QoS) than the fourthgeneration (4G) cellular networks. Such improved performance can be utilized to address the challenges in applications such as electricity generation in power systems. The traditional power grids responsible for electricity generation suffer from drawbacks such as life-threatening blackout crises, and energy storage proliferation as they are not robust to extreme climatic conditions. A recent study proposed the idea of extending the capabilities of advanced wireless technologies such as the current 5G to develop a robust, energy-efficient, and secure smart grids. However there are two main challenges associated with the integration of power systems and wireless technologies. First, it is imperative to understand the architecture and the enabling technologies of 5G to ensure that the performance requirements of the smart grids are met. Second, an end-to-end testbed is required to determine if the performance requirements are met by estimating the 5G characteristics such as latency, and throughput. Our proposed alleviates the aforementioned concerns in the following manner. To begin with, a systematic study of the 5G architecture including both the StandAlone (SA) and Non-Standalone (NSA) operations is presented. Furthermore, a detailed survey of the possible 5G enabling technologies is elicited. In addition to these, an end-toend testbed that can estimate the 5G characteristics is explained in detail with appropriate preliminary results.

5G, 5G Communication↗

DOE OSTI2025

Homomorphic data compression for real time photon correlation analysis

The construction of highly coherent X-ray sources, combined with next-generation detectors that are larger and faster, has enabled new research opportunities across the scientific landscape. Among the techniques that benefit most from these advancements is X-ray photon correlation spectroscopy (XPCS), where faster acquisition unlocks the ability to study faster dynamics within samples. However, faster acquisition on larger detectors also introduces unprecedented challenges for online data processing and offline data storage. Such challenges are particularly prominent for XPCS, where real time analyses require simultaneous calculation of all the previously acquired data in the time series. We present a homomorphic compression scheme to effectively reduce the computational time and memory space required for XPCS analysis. Leveraging similarities in the mathematical expression between a matrix-based compression algorithm and the correlation calculation, our approach allows direct operation on the compressed data without their decompression. The offline compression scheme extends storage capacity by a factor of 40 while preserving key features in the lossy compressed data. Meanwhile, the online compression scheme reduces the computational time to below 1 ms, enabling real time calculation of the correlation functions at kHz framerate. Our demonstration of a homomorphic compression of scientific data provides an effective solution to the big data challenge at coherent light sources. Beyond the example shown in this work, the framework can be extended to facilitate real-time operations directly on a compressed data stream for other techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2026

California Bridge to the Electron-Ion Collider (EIC) (Final Technical Report)

This report summarizes the activities and outcomes of DOE Grant DE-SC0022358, a traineeship program designed to prepare students for future nuclear physics research at the Electron-Ion Collider. The project leveraged the California EIC Consortium and statewide academic networks to provide immersive research experiences spanning universities and national laboratories. Participants engaged in theoretical, computational, and experimental research related to EIC physics and took part in professional meetings and collaborative research activities. The program supported student preparation for advanced study and research careers in nuclear physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗