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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗
DOE OSTI2021

Educating HPC Users in the use of advanced computing technology

We examine a multi-modal approach to educating and training users of an advanced computing technology testbed at the Institute for Advanced Computational Science at Stony Brook University. Ookami provides researchers worldwide with access to 176 Fujitsu A64FX compute nodes, this being the same processor technology powering the Japanese Fugaku supercomputer, the fastest computer in the world since June 2020. However, achieving high-performance on this Arm-based, leadership computing technology requires that users be familiar with details of computer architecture, performance analysis and modeling, and high-performance programming models that are commonly omitted in introductory programming courses. Indeed, regardless of their seniority, many of the testbed users are surprisingly unfamiliar with basic concepts such as vectorization, pipelining, latency/bandwidth, roofline models, computing energy/power, threads, and non-uniform memory access. These same concepts also pervade mainstream x86 technologies, so this is of widespread concern. Due to the national/global nature of our user community that is also very diverse in both discipline and experience, the inability to offer formal classes, and our experience that most people do not tend to read online documentation or training materials in sufficient depth, we have consciously employed multiple approaches that heavily emphasize (online) personal interactions and transfer of skills. Online documentation has been organized around best-practices and FAQs; twice-weekly hackathons and office hours via Zoom enable deep dives by both the team and the user community with multiple broad benefits; a Slack channel provides both real time and archived answers and discussions; and workshops, training and webinars target community needs as they arise. Furthermore, the perspective that these tools are being used in an educational setting rather than just for project communication makes them more effective and contributes to community success.

A64FX↗
DOE OSTI2022

An open science exploration of global 1-km simulations of the earth's atmosphere

We are making available a multi-petabyte data set for open science via a data hackathon. The participants bring their science to the computing and data facility, alleviating the need to transfer and manage the large volume of data. This accelerates the process of discovery science while increasing scientific throughput.

Anantharaj, Valentine↗
DOE OSTI2023

Generalized Aerosol/Chemistry Interface (GIANT): A Community Effort to Advance Collaborative Science across Weather and Climate Models

Atmospheric aerosol and chemistry modules are key elements in Earth system models (ESMs), as they predict air pollutant concentrations and properties that can impact human health, weather, and climate. The current uncertainty in climate projections is partly due to the inaccurate representation of aerosol direct and indirect forcing. Aerosol/chemistry parameterizations used within ESMs and other atmospheric models span large structural and parameter uncertainties that are difficult to assess independently of their host models. Moreover, there is a strong need for a standardized interface between aerosol/chemistry modules and the host model to facilitate portability of aerosol/chemistry parameterizations from one model to another, allowing not only a comparison between different parameterizations within the same modeling framework, but also quantifying the impact of different model frameworks on aerosol/chemistry predictions. To address this need, we have initiated a new community effort to coordinate the construction of a Generalized Aerosol/Chemistry Interface (GIANT) for use across weather and climate models. We aim to organize a series of community workshops and hackathons to design and build GIANT, which will serve as the interface between a range of aerosol/chemistry modules and the physics and dynamics components of atmospheric host models. GIANT will leverage ongoing efforts at the U.S. modeling centers focused on building next-generation ESMs and the international AeroCom initiative to implement this common aerosol/chemistry interface. GIANT will create transformative opportunities for scientists and students to conduct innovative research to better characterize structural and parametric uncertainties in aerosol/chemistry modules, and to develop a common set of aerosol/chemistry parameterizations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Quantum Workforce Development at Lawrence Livermore National Laboratory

The students applying to LLNL that are interested in quantum computing are being brought up with a universal quantum algorithm experience. The candidates we see have played with Qiskit or the IBM experience, they understand spin dynamics, and a few of them have attended hackathons by Rigetti or another company. These students have all been exposed to universal quantum computing, but not quantum engineering, quantum hardware, or even descriptions of noise. This is in a large part due to the simplified interface in current commercial quantum systems. To broaden the applicant pool, we have begun collaborating with several institutions to train quantum scientists and engineers. We are using the LLNL whitebox approach to testbed access in order to give students a look under the hood of quantum computing operations because that is what we desire in research scientists.

42 ENGINEERING↗
DOE OSTI2022

Nek5000/RS Performance on Advanced GPU Architectures

We demonstrate NekRS performance results on various advanced GPU architectures. NekRS is a GPU-accelerated version of Nek5000 that is targeting high performance on forthcoming exascale platforms. It is being developed in DOE’s Center of Efficient Exascale Discretizations (CEED), which is one of the co-design centers under the Exascale Computing Project (ECP). In this report, we consider Frontier, Crusher, Spock, Polaris, Perlmutter, ThetaGPU and Summit. Simulations are performed using ExaSMR’s 17x17 rod-bundle geometries with different problem sizes. The report focuses on strong scaling performance and analysis. Many of the results shown in this report are the outcome from participation in the ALCF GPU Hackathon on Polaris, which was held on 7/19/22, and 7/26–7/28/22. Members of the Nek5000/RS team included Misun Min, Yu-Hsiang Lan, Paul Fischer and Thilina Rathnayake. Mentors were Kris Rowe (ALCF) and Peng Wang (NVIDIA). Also presented in this report are results on Frontier, which were obtained in collaboration with John Holmen at OLCF.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

VisMetHack2022: Visualizing winds and surface variables from the ECMWF IFS 1-km nature run

This data collection was contributed to the Visualisation Hackathon 2022 (#VisMetHack2022), in conjunction with the Using ECMWF's Forecasts (UEF2022) workshop. The European Center for Medium-Range Weather Forecasts (ECMWF) and the Oak Ridge National Laboratory (ORNL) are pleased to announce access to the data collection from global 1-km nature run (NR) simulations using the Integrated Forecast System (IFS) with explicit convection. We invite you to join us in exploring this precursor to a digital twin of the earth! The NR simulations reveal unprecedented detail of the earth’s atmosphere, and the then outgoing Editor-in-Chief of AGU JAMES commended the project as one of “stunning ambitions,” enabled by computational capacity at scale. The project also won the 2020 HPCwire Readers Choice Award for Best Use of HPC in Physical Sciences. A set of two NR seasonal simulations have been completed, one corresponding to the northern hemispheric winter months (NDJF) and the other for the North Atlantic tropical cyclone season (ASO). The project used the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF). The simulations were facilitated with an INCITE award from the US Department of Energy Office of Science. For the first seasonal run of four months (NDJF), the hydrostatic IFS model was initialized at 00Z on 1 November 2018. The NR for the TC season (AS) was initialized at 00Z on 1 August 2019. The NR simulations were constrained only by sea surface temperatures (SST) at the lower boundary. The IFS output was saved every 3 hours. After feedback and interest from the scientific community, the simulations were rerun for four specific extreme events, with output every 15 minutes. The special cases include a tropical cycle and three severe storm events over the continental USA.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2022

Turning Limitations into Opportunities in the Development of the Orion Medical System: Incorporation of mHealth Devices

INTRODUCTION: Selection of medical devices for the Orion medical system is a complex task which is dependent on the current state of terrestrial technology. In this work we review the interplay between NASA requirements, constraints, and opportunities for synergy during the development of the Orion medical system. METHODS: The “plan to treat” list of conditions, and subsequently the medical resource list for the Orion Artemis II lunar flyby mission was completed using semi-quantitative methods. During this process, some medical resources were excluded to comply with mass and volume limits, while other resources applicable to multiple medical requirements were prioritized for inclusion. Choices were also examined considering NASA level of care standards for the Artemis design reference missions. As a means to optimize capabilities in spite of mass and volume constraints, ideas for integration of multiple devices into a single platform were explored, including a ‘hackathon’ challenge which was conducted to generate and evaluate concepts for combining medical devices into a single app-based mobile device (ultrasound, ECG, etc.). RESULTS: The Orion team identified 128 medical conditions that we “plan to treat”, with 139 unique medical resources to address these conditions, including 5 digital diagnostic devices (ECG, otoscope, stethoscope, pulse oximeter, and blood pressure monitor). During selection of these digital devices the team noted that miniaturized medical devices often use mobile device platforms (mHealth), some displaying and transmitting data exclusively via mobile device. Of the 5 initially selected devices, all are capable of mobile connection, one which cannot function without a mobile device (ECG). Furthermore, only one of these devices connects natively to a Windows platform, which is currently the only operating system available on Orion. DISCUSSION: Significant savings in mass and volume as well as training and usability improvements can be achieved by leveraging mHealth technologies. However, the platform presents significant challenges for deployment within the Artemis Program including lack of internet connectivity, incompatible operating systems, and radiation concerns. Each of these drawbacks are surmountable with investment in the supporting vehicle architecture, which may become necessary to support the technology trends seen in commercially available medical devices today. Objective: Learn about the opportunities and challenges of leveraging mHealth devices in the development of medical capabilities for austere environments. Learn about the constraints of the NASA spaceflight environment with regards to digital medical device integration.

Douglas Ebert↗
NASA NTRSDate not supplied

Options for Offloading a 90-Ton Common Habitat from its Lander on the Surface of Mars

The Common Habitat is a large, long-duration habitat being explored as part of a conceptual study (not an active NASA program) that uses an SLS core stage liquid oxygen (LOX) tank as its primary structure. Measuring 8.4 meters in diameter and 15.6 meters in length, it is manufactured as a habitat and launched as such into space. It is intended for use on the Moon as part of a permanently occupied outpost, on Mars as part of an outpost that will be occupied for hundreds of days at a time, and in deep space as part of the Deep Space Exploration Vehicle where it will support crewed missions up to 1200 days in duration. A study of internal orientation and crew size resulted in a Common Habitat configuration sized for a crew of eight with a three-deck horizontal orientation. There are obvious challenges associated with the delivery of such a large habitat, which may mass as much as 90-tons when initially deployed. The Mars destination in particular imposes extreme challenges due to Martian gravity. This paper identifies initial options for the offloading of a 90-ton Common Habitat from a lander spacecraft on the surface of Mars. On Mars, the Common Habitat is part of a surface outpost where a Habitation Zone includes the Common Habitat docked to a two-chamber airlock node, up to two logistics modules, and up to two pressurized rovers. It is connected by underground conduit to a radiator farm and communications tower assembly. These elements and other surface infrastructure, including robotic systems for surface preparation, are landed prior to the Common Habitat. In the baseline Common Habitat Architecture, the Common Habitat is delivered on the third heavy cargo flight. The Habitation Zone configuration dictates that the Common Habitat needs to be offloaded from the lander. All of the docked elements require direct access to the surface and the Common Habitat must actually be placed in a trench to lower its docking ports to be level with those of the mated elements. Additionally, the habitat must be emplaced in a horizontal configuration, while for any conceivable Earth launch system it must be launched in a vertical configuration. It is true that the Common Habitat must be offloaded from its lander on both the Moon and Mars and a common offloading system must therefore work in both destinations. Mars, however, is considered the driving case for offloading in most, but not all, aspects. A four-day internal study in 2021 recommended that a modified Starship be used to land the Common Habitat on Mars and considered multiple approaches to offload the Common Habitat from the payload section and lower it to the surface. The topic was presented at a public hackathon organized by the Johnson Space Center’s Emerge Employee Resource Group. One team took on the challenge and proposed a concept in some ways similar to the previously considered jib crane. Despite the excellent innovation in the team’s work, a number of study refinements are necessary to truly establish feasibility. These and other future work needed to mature the concept are discussed in this work.

Lander Offloading↗
NASA NTRSDate not supplied

A Crew Seat for Human Exploration in Multiple Gravity Environments

This work attempts to develop a single crew seating solution that is applicable across a range of gravity environments encountered by spacecraft proposed in several conceptual spacecraft architectures. All of these spacecraft will need to provide some sort of stationary accommodation for the crew for performing various activities such as work in science laboratories, maintenance and repair facilities, medical care facilities, and spacecraft operations centers, as well as for basic habitation in crew quarters, entertainment / relaxation facilities, and crew dining facilities. Depending on the spacecraft or architecture, this stationary accommodation may be experienced continuously in microgravity, such as would be the case for the Deep Space Exploration Vehicle. Alternately, it could be in continuous lunar or Martian gravity, such as the Common Habitat base camps. It could experience fractional gravity, such as a Pressurized Rover for In-Space Missions at a Near Earth Asteroid or one of the Martian moons. It could alternate between artificial gravity and microgravity, such as the Nautilus-X. It could alternate between microgravity and lunar or Martian gravity, such as the SpaceX Starship Human Landing System or the Blue Origin Blue Moon Block 2 Human Landing System. Or it could be in continuous Earth gravity, such as ground trainer systems. Prior human spaceflight systems for stationary accommodation have been focused on microgravity applications. These systems have their own limitations and cannot be used in a gravity environment. A public crowdsourcing campaign generated dozens of ideas, which ultimately generated a Gecko Mobility Aids system for crew translation and the Multi-Gravity Crew Seat (MGCS) for stationary accommodation. The MGCS functions in gravity as a traditional terrestrial seat, performing functions of load for the overall body and forearms, as well as head and neck load relief while positioning the body within range of an intended task. In microgravity, the MGCS functions as a body restraint, securing the body against inadvertent drifting by applying a restraining pressure at the front and back of the thighs, shoulders, and back. The initial MGCS concept was developed in a NASA hackathon and was refined through a review of dozens of terrestrial seating styles. Additionally, a review of anthropometry and biomechanics data related to the neutral body posture was conducted to help inform the microgravity configuration of the MGCS. A series of CAD models were iteratively developed, with subject matter expert reviews leading to design improvements. A scale model was constructed and used with a humanoid model to demonstrate MGCS accommodation of a human-like body in both gravity and microgravity modes. Work to develop a full-scale protype of the MGCS is discussed, including design and fabrication of the headrest, arm rest, seat back, seat pan, seat base, and the conversion mechanisms. A 1-g human-in-the-loop evaluation of the prototype assessed the acceptability of performing seated activities in the MGCS, collecting data on the usability, comfort, and ease of ingress/egress. Based on the evaluation results, design modifications needed for reduced gravity testing are documented and initial work is indicated for a reduced gravity test plan.

Restraints and Mobility Aids↗