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DOE OSTI2025

Modular Autonomous Experimentation for Biological Applications

The Modular Autonomous Research System (MARS) was created to address a key challenge in scientific discovery: experiments are often slow, require significant manual labor, and generate data that is not easily integrated across different tools. This limits how quickly scientists can explore new materials, processes, and chemical reactions. Our motivation was to design a system that makes research faster, more reliable, and adaptable by combining automation with artificial intelligence. By doing so, we aimed to reduce human error, accelerate discovery, and allow researchers to quickly test many possibilities that would otherwise take months or years. Our approach was to build a flexible platform that connects laboratory robots, measurement instruments, and a central data system, all guided by artificial intelligence. MARS integrates liquid handling robots, robotic arms, and plate readers with an intelligent decision-making system that chooses the most informative experiments to run next. This creates a closed loop where experiments are performed automatically, the data is analyzed in real time, and new conditions are immediately tested. Through this work, we demonstrated that MARS can carry out multiple experiments with little or no human intervention, adapt to different scientific problems, and handle uncertain or noisy measurements in a robust way. The results show that modular and intelligent automation can significantly accelerate the pace of discovery, providing a model for future self-driving laboratories. This approach addresses the growing scientific need for adaptable, data-driven research platforms that can keep up with the complexity and scale of modern science.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Wilkins: HPC in situ workflows made easy

In situ approaches can accelerate the pace of scientific discoveries by allowing scientists to perform data analysis at simulation time. Current in situ workflow systems, however, face challenges in handling the growing complexity and diverse computational requirements of scientific tasks. In this work, we present Wilkins, an in situ workflow system that is designed for ease-of-use while providing scalable and efficient execution of workflow tasks. Wilkins provides a flexible workflow description interface, employs a high-performance data transport layer based on HDF5, and supports tasks with disparate data rates by providing a flow control mechanism. Wilkins seamlessly couples scientific tasks that already use HDF5, without requiring task code modifications. We demonstrate the above features using both synthetic benchmarks and two science use cases in materials science and cosmology.

HPC↗

NASA NTRSDate not supplied

Exploring de Gerlache Crater

The campaign of Artemis missions will result in the first crewed missions to the surface of the Moon in the 21stCentury. As outlined by the Lunar Exploration Analysis Group (LEAG) United States Lunar Exploration Roadmap (US-LER), human missions to the Moon will result in significant advances across a wide variety of scientific and engineering disciplines[1]contributing significantly to scientific discovery, economic prosperity, and world security. A significant focus is exploring lunar Permanently Shadowed Regions (PSRs). PSRs can contain volatiles, including water ice, which makes them high priority for scientific investigation and economic activity.

Moon↗

NASA NTRSDate not supplied

Flight and Direct to Earth/Space Relay Communication System Architecture for GSFC CubeSat Missions

The CubeSat platform is finding increasing use in space science applications due to its low cost and comparative ease of launch. It is becoming a key scientific discovery tool in low Earth orbit (LEO) and beyond, including geosynchronous equatorial orbit (GEO), the Lagrange Points, Lunar missions, and more. The increasing complexity of these missions and their scientific goals must be supported by equal advancements in communications technology. Higher data rates and greater reliability are required every year. However, the reduced Size, Weight, and Power (SWaP) constraints of CubeSat platforms introduce unique challenges in the area of satellite communications. There is currently a lack of communication equipment tailored specifically to the CubeSat platform. This lack of standardized, tested equipment extends development time and reduces mission confidence. Furthermore, missions utilizing the CubeSat platform are often subject to more difficult design constraints. Antenna placement, size, and pointing are often subordinate to the requirements of the payload instruments and mission goals. Traditional link margin estimation techniques are insufficient in these cases, as they emphasize worst case scenarios. In reality the actual link parameters may vary widely even during a single pass. This presents new challenges in predicting communications performance and scheduling ground station contacts, but also new opportunities for improving efficiency. This paper presents the integration, testing, and validation process for a new software defined radio (SDR) designed for the CubeSat platform in conjunction with Vulcan Wireless, Inc. The SDR is planned for use on 5 upcoming CubeSat missions at NASAs Goddard Space Flight Center (GSFC) including a Geosynchronous Transfer Orbit (GTO) mission and it may also serve as a standard and well-tested option for future missions by enabling a standardized, rapid and low cost CubeSat communication system network integration process. Detailed simulations have been developed to estimate the communication performance of these missions, taking the unique antenna placements and attitude behavior of each satellite into account. These simulations allow a much more accurate analysis of the expected link margin, which varies considerably during each pass for the NASA Space Relay (SR) and Direct to Earth (DTE) network. The modelling procedures are outlined, and the results are used to predict communications performance of the missions.

Space Networks↗

NASA NTRSDate not supplied

Bringing Research to New Heights: How CASEI Integrates Data Curation, Discovery, and Education in Earth and Atmospheric Science

A challenging aspect of any project is finding all the relevant data and information needed to address the research objective. Searching for data and its contextual metadata can become overwhelming for both undergraduate and graduate students, potentially hindering their work and affecting the scientific discoveries that could be made in the long run. To ease this, the NASA Airborne Data Management Group (ADMG), part of the Interagency Implementation and Advanced Concepts Team (IMPACT), has developed the new Catalog of Archived Suborbital Earth science Investigations (CASEI). CASEI includes a web portal that users, be they professionals or students, can use to search, browse, discover, and locate relevant observations associated with NASA’s airborne and field campaigns. Users are able to query data in a variety of ways (via keywords, locations, timeframe, etc) from one online portal, minimizing the amount of time needed to search. CASEI also allows access to key contextual metadata and data from a wide array of Earth and Atmospheric Science topics such as aerosols and boundary layer processes, as well as ice and glacial properties or processes. Users are able to access the data via DOI links to data set landing pages. This presentation will demonstrate how CASEI can be used for classwork and student research. Teachers can provide CASEI to their students as a tool for their studies, or use it to find data themselves while constructing their curriculums. Additionally, users can leverage CASEI to learn about NASA’s Earth and Atmospheric Science research efforts and to find data relevant for assignments or other research projects. The metadata in CASEI has been carefully curated, and highlights important information about the campaigns and their data. Students can explore and learn about the scientific objectives of the campaigns, as well as descriptions of the campaign’s best research days. Having access to contextual metadata in an easy to understand way can help plant the seeds of new ideas in students at any point in their academic journey. From class projects to theses/dissertations and other research, CASEI is a valuable emerging tool for data discovery, giving access to all users and guiding researchers to NASA’s unique airborne data to answer the burning Earth Science questions of our time.

education↗

NASA NTRS2017

Big lunar data visualization and analysis

NASA's earth and planetary spacecraft return large amounts of remote sensing data, such as imagery and raw science measurements, in support of remarkable research. Not only does the data lead to new scientific discoveries about our planet and the solar system, it provides a wealth of information to educate, inspire, and engage the public at large. To leverage this rich data for mission planning, scientific research, public outreach and education, it is essential to make it accessible and understandable, analyzable, all while appealing to their interests. This presentation will highlight web-based capabilities that showcase NASA's large volume of lunar data collected from past and current Moon missions. It is particularly relevant as the new Administration has more plans for the Moon. We will illustrate big data visualization and analysis in easy-touse and interactive mediums for diverse use.

Malhotra, Shan↗

DOE OSTI2024

2024 NMDC Ambassador Training Materials [Slides]

The NMDC is a sustainable data discovery platform that promotes open science and shared-ownership across a broad and diverse community of researchers, funders, publishers, societies, and other collaborators. The NMDC aims to enable multi-omic microbiome research to accelerate scientific discovery. The NMDC is a Department of Energy funded program that is a collaboration between 3 National Laboratories: Lawrence Berkeley National Laboratory (LBNL), Los Alamos National Laboratory (LANL), and Pacific Northwest National Laboratory (PNNL).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

The Hubble Space Telescope: New Windows of Discovery

The Hubble Space Telescope has enabled incredible discoveries about our solar system, stars, galaxies, and the universe. It is also glimpsing the mysterious effects of dark matter, dark energy, and black holes. Thanks to a series of astronaut servicing missions and an incredible technical support team on the ground, Hubble is poised for many years of scientific discovery ahead. As we celebrate Hubble’s 32nd birthday, this presentation will showcase Hubble’s most recent incredible images and findings as well as innovative plans for future observations. Hubble is a key player in planned future scientific quests, to complement new solar system probes and major observatories on the ground and in space including the recently launched Webb Space Telescope.

Jennifer Wiseman↗

NASA NTRSDate not supplied

The Hubble Space Telescope: New Windows of Discovery (AAS 2022)

Jennifer Wiseman↗

DOE OSTI2025

Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop

The ability to solve inverse problems – inferring unknown parameters, structures, or states of a system from observed data – is essential for advancing scientific discovery and innovation capabilities for the DOE mission. Basic research needs and challenges are particularly acute in emerging areas such as the interactive, data-driven, modeling and simulation of digital twins; decision support for experiments at DOE scientific user facilities; and for other complex systems and workflows. Inverse problems are at the heart of understanding and controlling complex systems due to factors such as observational data with varying modalities and fidelities, inherent uncertainties in physical measurements and numerical models, and the computational demands of rapid and high-fidelity simulations. The convergence of recent scientific computing trends – scientific machine learning, artificial intelligence, and computing advances such as exascale computing – is creating unprecedented opportunities. These advancements offer the potential to revolutionize how we approach inverse problems to extract actionable insights with the required level of accuracy and computational efficiency. This workshop and the Call for Position Papers are vital steps in bringing together experts to collectively explore and identify the new computational and mathematical directions needed in inverse methods for complex systems under uncertainty.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

2020 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is essential for addressing the increasingly complex national workforce demands stemming from the growth of computational science and engineering challenges. Computational science and engineering (CSE) takes a multidisciplinary approach that utilizes scientific computing to tackle practical problems and provide technical tools across the spectrum of scientific discovery. The DOE CSGF specifically highlights high-performance computing (HPC) as a critical enabling technology in CSE, driving advancements in science and engineering that are vital to both the DOE and the broader economy. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines have been transformed through the augmentation of scientific observation via HPC. At government laboratories, academic institutions, and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, quantum information systems, fusion-reactor design, machine learning, additive manufacturing, nano materials for next-generation batteries and transistors, and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing. Computational biology, machine learning, and quantum computing are among the subjects that began to swell in the ranks of CSGF applicants before the labs were hiring as high a percentage of employees in these categories.” The explosion of scientific and technological data has heightened the demand for advanced high-performance computing (HPC) to transform these data into meaningful scientific insights. As access to vast amounts of data increases, the fields of Machine Learning and Artificial Intelligence are experiencing a resurgence, enhancing the established practices of computational modeling and simulation. In its September 2020 subcommittee report on "AI/ML, Data Intensive Science, and High-Performance Computing," the DOE Advanced Scientific Computing Advisory Committee (ASCAC) specifically called for a fellowship program to train computational and data scientists to address exascale and data-intensive computing challenges. This integration of empirical and theoretical modeling will increasingly guide federal policymakers in making decisions that impact American society and future generations. It demands a workforce of highly skilled and intellectually agile computational scientists capable of navigating the rapid advancements in scientific computing within the DOE National Laboratory research environment. The DOE CSGF program has consistently addressed this critical need.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2010

Opportunities for Science on the ISS: A Unique Laboratory Environment

This slide presentation reviews the opportunities for scientific discoveries on the International Space Station (ISS). With the crew tended, and availability of long-term studies and the capabilities of the ISS (i.e. microgravity, exposure to the thermosphere and observations at high altitude and velocity) there are many examples of scientific experiments. There are several examples showing that microgravity is different from the effects of gravity.

Kugler, Justin↗

DOE OSTI2024

Integrating quantum computing resources into scientific HPC ecosystems

Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era’s inherent external noise issues. Here, this paper discusses the integration of QC as a computational accelerator within classical scientific high-performance computing (HPC) systems. By leveraging a broad spectrum of simulators and hardware technologies, we propose a hardware-agnostic framework for augmenting classical HPC with QC capabilities. Drawing on the HPC expertise of the Oak Ridge National Laboratory (ORNL) and the HPC lifecycle management of the Department of Energy (DOE), our approach focuses on the strategic incorporation of QC capabilities and acceleration into existing scientific HPC workflows. This includes detailed analyses, benchmarks, and code optimization driven by the needs of the DOE and ORNL missions. Our comprehensive framework integrates hardware, software, workflows, and user interfaces to foster a synergistic environment for quantum and classical computing research. This paper outlines plans to unlock new computational possibilities, driving forward scientific inquiry and innovation in a wide array of research domains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

S&TR September 2025: Computing Grand Challenge Turns 20

Livermore’s Computing Grand Challenge Program enters its 20th year with more unclassified high-performance computing (HPC) power than ever before. This unique, peer-reviewed competition awards HPC allocations on top supercomputers to multidisciplinary teams with high-impact projects. The Grand Challenge encourages researchers to innovate, pushes scientific discovery to new heights, improves the Laboratory’s HPC capabilities, and extends HPC accessibility to collaborators. Awardees must adapt to successive generations of HPC hardware and learn to run simulations at scale. The feature article spotlights three Grand Challenge teams whose research broke new ground in key scientific pursuits—the essence of dark matter, explosion-generated seismic waves, and protein interactions linked to cancer—while underscoring the importance of academic partnerships and considering the program’s future.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2025

SANE: strategic autonomous non-smooth exploration for multiple optima discovery in multi-modal and non-differentiable black-box functions

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-boxes and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into pre-acquired piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiments, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.

Biswas, Arpan [University of Tennessee, Knoxville,↗

DOE OSTI2025

Understanding and Estimating Error Propagation in Neural Networks for Scientific Data Analysis

Neural networks are increasingly integrated into scientific discovery, where input data reduction and model quantization play a key role in accelerating inference. However, understanding and mitigating the impact of these techniques on output error is critical for ensuring reliable results, particularly in tasks demanding high numerical precision. This paper introduces a comprehensive framework for optimizing neural network inference in scientific computing by combining data reduction and weight quantization while maintaining error-controlled outcomes. We develop theoretical analyses to bound error propagation under these reductions and propose a framework that balances computational performance with error constraints. Evaluation on real-world learning-based combustion simulations and satellite image classification demonstrates that our derived error bounds accurately predict observed errors while enabling significant computational speedup under our framework. This work highlights the potential for further leveraging advancements in modern lossy compression algorithms and hardware accelerators that support lower-precision formats.

He, Weiming [New Jersey Institute of Technology]↗

NASA NTRS1972

The flare forecasting fiasco: Is everybody looking at the same sun?

The passionate dream of the oppressed solar flare forecaster is the scientific discovery of the cause, the energy source, and the observable antecedent conditions for the solar flare. This tunnel vision has had a profound and deleterious effect on the state-of-the-art. It has diverted attention from many promising approaches and relegated them to limbo. More importantly, it has actually inhibited the scientific search for the underlying physical mechanisms. Examples of neglected aspects of the problem cover the entire range from observing techniques and equipment to the availability and accuracy of the archived scientific data. A cursory inspection of this data leads to an obvious conclusion: there are at least two suns up there.

Ward, F. W., Jr.↗