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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Gen IV Education and Training Working Group Webinars’ Initiative

Collaboration and support among national laboratories, industry, universities, and research and development organizations are vital to not only maintain a skilled and competent nuclear workforce but also to avert the risk of human resource shortages. As stated in a recent IAEA paper [1], the world nuclear electrical generating capacity is projected to increase to 554 GW(e) by 2030 and up to 874 GW(e) by 2050 (Fig. 1). This represents a 42% increase over current levels by 2030 and a doubling of the current capacity by 2050. To promote Education and Training (E&T) on Gen IV reactor systems and other nuclear related topics of interest, the Gen IV Education and Training Working Group (ETWG) identifies and advertises training courses; engages collaboration with other international education and training organizations; delivers webinars dedicated to Gen IV systems; and maintains a modern social medium platform to exchange information and ideas on Gen IV R&D topics, as well as on related GIF education and training activities. At the end of June 2020, the GIF ETWG has produced, podcasted and posted forty-one webinars covering the six Gen IV systems and various subjects addressing e.g. the economics of the nuclear fuel cycle, sustainability aspects of Gen IV systems, nuclear fuels and materials challenges, the thorium fuel cycle, energy conversion systems, and lessons learned for knowledge management and preservation. This paper describes the development of these webinars from the initial concept to its full realization, with future webinars planned in 2021, addressing topics such as materials and fuels performance for advanced reactors, small modular reactor.

Paviet, Patricia D.↗
DOE OSTI2021

BETO 2021 Peer Review - Inverse Bioproduct Design Through Machine Learning and Molecular Simulation

This work aims to identify performance advantaged bioproducts (PABPs) through property prediction, which will guide experimental synthesis. The impact of this work will be faster market adoption of bioproducts with greater performance relative to incumbent products. We have identified >106 bioproduct candidates, but only some will have superior performance to create a market pull. High-throughput property prediction, enabled by machine learning, and elucidation of structure-function relationships, enabled by molecular simulation, provide a hypothesis driven approach for down selection of candidate biomolecules to pursue experimentally. To enable machine learning and molecular simulation for bioproduct discovery, automated structure generation and embedding must capture relevant features for prediction, databases must cover domains applicable to biobased products, and best practices for simulation of polymer systems must be developed. To address these challenges, we have established bioproduct relevant datasets, developed high-throughput polymer structure generation, and built end-to-end neural networks that have predicted 8 properties for >1.4 x 106 biopolymers. A molecular simulation pipeline for building, running, and analyzing polymers and polymer additives is being used to predict performance and develop design principles of biobased products. In collaboration with the PABP synthesis project, these computational tools are guiding synthesis and informing design of PABPs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

NREL Marine Energy Desalination Research and Development Portfolio: Preprint

The National Renewable Energy Laboratory (NREL), in collaboration with the U.S. Department of Energy's (DOE's) Water Power Technologies Office (WPTO), has developed a unique R&D approach to advance marine energy desalination. Desalination is a foundational investment within WPTO's Powering the Blue Economy portfolio, and was the first investment within this portfolio. NREL's marine energy desalination spans techno-economic feasibility studies, numerical modeling, and laboratory testing at the component and subsystem level, as well as development of the Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC). This multilayered approach enables an innovative feedback loop where the data and lessons learned from laboratory and field experiments are used to refine modeling tools and analysis techniques, prioritize out-year activities, and refine strategic directions within NREL and across the WPTO portfolio. The primary objective of the NREL-led research is to identify key barriers associated with the commercialization of wave-powered desalination and develop solutions that can be adopted by the marine energy industry. In parallel, these R&D activities can help inform technical assistance and support of industry and academic technologies. These two tracks help build a common solver community approach, while also identifying key stakeholders, government agencies, and other organizations outside of the marine sector that will be necessary for developing a robust industry. For the Spanish version of this report, see NREL/CP-5700-88483 (https://www.nrel.gov/docs/fy24osti/88483.pdf).

analysis↗
DOE OSTI2019

Developing Tomorrows Nuclear Professionals - Apprentice and Graduate Development at PFCS, Sellafield - 19013

The Pile Fuel Cladding Silo (PFCS) at Sellafield, originally built in 1949/50 to receive and store fuel cladding from reprocessing Windscale Pile fuel, has been used to store this material and other waste from the UK nuclear programme ever since. However, the Silo is unsuitable for indefinite storage of the waste; its age, condition and inventory, combined with significant uncertainty in all these factors, rank the facility among the most hazardous in Western Europe. In 2012, Sellafield Ltd began a highly collaborative relationship with its supply chain partners Bechtel Cavendish Nuclear Solutions (BCNS), to undertake a suite of projects to create a capability for retrieving waste. In doing so, the team has discovered a shared passion for graduate student and apprenticed trades development, which has led to the team goal of becoming the number one destination for training secondments within the associated businesses. This paper describes how the team has leveraged the unique challenge of the project, the extensive experience of the delivery team, and the capabilities of the contributing organisations to create a structure secondment experience aimed at maximizing learning and generating enthusiasm for nuclear clean-up. The scheme was developed and implemented, based on some very simple but consistent feedback from the trainee community on what differentiates a good and bad secondment. The paper includes three case studies from individuals who have participated in the programme and the analysis of overall feedback from all programme trainees. Universally, the scheme has been well received with a significant number of trainees coming back to the project to begin their professional careers. The simple differentiators between a good and bad secondment provide a good basis for those wishing to develop similar schemes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Battery Storage Unlocked: Lessons Learned From Emerging Economies

The Clean Energy Ministerial (CEM) is a global forum that promotes policies and programs that advance clean energy technology. The CEM's mission is to bring together a community of global leaders to scale clean energy, amplifying the impact to all the sectors of the economy and applying a whole-of-society approach to meet collective climate and clean energy goals. At COP28 in Dubai, United Arab Emirates, the CEM announced the Supercharging Battery Storage Initiative as a vehicle to accelerate battery storage deployment around the world. The initiative supports countries around the world in co-creating strategies that enhance policy, regulation, supply chain, manufacturing, and financing solutions for battery energy storage deployment. Additionally, the initiative seeks to reduce the cost of the technology and promote diversified, sustainable, and secure supply chains (CEM n.d.). Through international collaboration, the initiative supports the integration of renewable energy globally, while securing the stability and reliability of the electricity grid.

batteries↗
DOE OSTI2020

FY20 Proxy App Suite Release: Report for ECP Proxy App Project Milestone ADCD-504-10

Version 4.0 of the ECP Proxy App Suite is practically unchanged from the previous release. The current set of proxies has proven useful for many aspects of benchmarking and co-design and we see little reason to alter the suite. Although there have been few changes to the ECP suite, the team has been hard at work in other areas. In the area of Machine Learning (ML) we have now created a separate proxy suite dedicated to this scientific applications of ML. The suite includes: miniGAN (Generative Adversarial Networks), miniRL (Reinforcement Learning), CRADL (inline inference), Cosmoflow-Benchmark (Convolutional Neural Network), and MLPerf-DeepCam (Climate Segmentation Benchmark). Section 3 contains more information about these proxies as well as the principles that are guiding the development of the suite. We have surveyed available proxies for several application domains including Computational Fluid Dynamics, Quantum Chemistry, Quantum Computing Simulation, Molecular Dynamics, Monte Carlo Transport, and Density Functional Theory to identify gaps in proxy coverage. Several new proxy apps are either already available or will be released soon to fill these gaps. Section 4 provides full details. Finally, section 5 reports on our continued collaboration with the ECP Continuous Integration (CI) effort to use proxy apps to help identify problems and roadblocks to cross-lab CI. We have also assisted the El Capitan Center of Excellence (COE) to stand up a CI system that will be used to test releases of HPE and AMD software stacks. We hope that the COE effort can serve as a model for ECP by showing how the Proxy App Team can work with AD and ST teams identify critical features, kernels, patterns, etc. and incorporate them into a CI system that will help ensure that Frontier and Aurora will provide those needed capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Review of Basic Energy Reconstruction Techniques in Liquid Xenon and Argon Detectors for Dark Matter and Neutrino Physics Using NEST

Detectors based upon the noble elements, especially liquid xenon as well as liquid argon, as both single- and dual-phase types, require reconstruction of the energies of interacting particles, both in the field of direct detection of dark matter (weakly interacting massive particles WIMPs, axions, etc.) and in neutrino physics. Experimentalists, as well as theorists who reanalyze/reinterpret experimental data, have used a few different techniques over the past few decades. In this paper, we review techniques based on solely the primary scintillation channel, the ionization or secondary channel available at non-zero drift electric fields, and combined techniques that include a simple linear combination and weighted averages, with a brief discussion of the application of profile likelihood, maximum likelihood, and machine learning. Comparing results for electron recoils (beta and gamma interactions) and nuclear recoils (primarily from neutrons) from the Noble Element Simulation Technique (NEST) simulation to available data, we confirm that combining all available information generates higher-precision means, lower widths (energy resolution), and more symmetric shapes (approximately Gaussian) especially at keV-scale energies, with the symmetry even greater when thresholding is addressed. Near thresholds, bias from upward fluctuations matters. For MeV-GeV scales, if only one channel is utilized, an ionization-only-based energy scale outperforms scintillation; channel combination remains beneficial. We discuss here what major collaborations use.

argon↗
DOE OSTI2024

Cartera de Investigacion y Desarrollo Sobre Desalinizacion de Energia Marina del NREL: Preprint (Spanish Translation)

The National Renewable Energy Laboratory (NREL), in collaboration with the U.S. Department of Energy's (DOE's) Water Power Technologies Office (WPTO), has developed a unique R&D approach to advance marine energy desalination. Desalination is a foundational investment within WPTO's Powering the Blue EconomyTM portfolio [1], and was the first investment within this portfolio. NREL's marine energy desalination spans techno-economic feasibility studies, numerical modeling, and laboratory testing at the component and subsystem level, as well as development of the Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC). This multilayered approach enables an innovative feedback loop where the data and lessons learned from laboratory and field experiments are used to refine modeling tools and analysis techniques, prioritize out-year activities, and refine strategic directions within NREL and across the WPTO portfolio. The primary objective of the NREL-led research is to identify key barriers associated with the commercialization of wave-powered desalination and develop solutions that can be adopted by the marine energy industry. In parallel, these R&D activities can help inform technical assistance and support of industry and academic technologies. These two tracks help build a common solver community approach, while also identifying key stakeholders, government agencies, and other organizations outside of the marine sector that will be necessary for developing a robust industry. For the English version of this report, see NREL/CP-5700-86724 (https://www.nrel.gov/docs/fy24osti/86724.pdf).

analysis↗
DOE OSTI2024

NREL Marine Energy Desalination R&D Portfolio

The National Renewable Energy Laboratory (NREL), in collaboration with the U.S. Department of Energy's (DOE's) Water Power Technologies Office (WPTO), has developed a unique R&D approach to advance marine energy desalination. Desalination is a foundational investment within WPTO's Powering the Blue EconomyTM portfolio [1], and was the first investment within this portfolio. NREL's marine energy desalination spans techno-economic feasibility studies, numerical modeling, and laboratory testing at the component and subsystem level, as well as development of the Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC). This multilayered approach enables an innovative feedback loop where the data and lessons learned from laboratory and field experiments are used to refine modeling tools and analysis techniques, prioritize out-year activities, and refine strategic directions within NREL and across the WPTO portfolio. The primary objective of the NREL-led research is to identify key barriers associated with the commercialization of wave-powered desalination and develop solutions that can be adopted by the marine energy industry. It should be noted, while WPTO's marine energy portfolio includes wave, tidal, ocean current, thermal gradients, and pressure gradients the bulk of the marine energy desalination work has been focused on wave powered desalination. In parallel, these R&D activities can help inform technical assistance and support of industry and academic technologies. These two tracks help build a common solver community approach, while also identifying key stakeholders, government agencies, and other organizations outside of the marine sector that will be necessary for developing a robust industry.

desalination↗
DOE OSTI2024

Board 160: Empowerment in STEM Day: Introducing High School Girls to Careers at National Laboratories (Work in Progress)

In the US, women are still vastly underrepresented in STEM (science, technology, engineering, and mathematics) careers, and various studies have shown that girls' interest in STEM careers wane as high school progresses. With this challenge in mind, Empowerment in STEM Day was organized by Lawrence Berkeley National Laboratory (LBNL), hosting 47 high school students from 6 public high schools in the area. This one-day event was designed and executed through a collaboration between the Women's Support and Empowerment Council (WSEC) and the K-12 STEM Education and Outreach Program at LBNL. The main goal of this program was to provide high school girls, who have little access to STEM career role-models in their immediate surroundings with insights into how a career in STEM looks like. Invitations to participate in the program were sent out to six local high schools in the Bay area asking educators to identify female students that were interested in STEM. Each high school participant was provided with an opportunity to experience a national laboratory environment, learn more about summer workshops and paid summer research internship opportunities at LBNL for high school students, and engage directly with LBNL's employees through job shadow, career mapping and speed networking sessions. In this paper, we will present an overview of the event organization, challenges faced during planning and execution of the event, discuss the lessons learned from the first Empowerment in STEM Day and suggest strategies for incorporating such events at other national laboratories and academic institutions as part of a vital effort into recruiting and retaining more high school girls in STEM-based careers. Additionally, since this was the first in-person event hosted by LBNL's K-12 Program after the pandemic, we will also share the strategies implemented at the event so as to engage both remote and on-site employees as volunteers.

Bose, Baishakhi↗
DOE OSTI2023

Building a Computational and Experimental Rapid Response Pipeline to Counter the Coronavirus Disease 2019 Outbreak and Emerging Biothreats

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs, especially where protective candidates can be rapidly identified or developed for emerging biothreats and escape variants. Current cutting-edge technologies for this purpose still rely on pathogen-exposed convalescent volunteers and a large screening effort to find a proverbial needle in a haystack. Computational design of protective antibodies based on pre-existing templates skips those requirements and allows for greater control over the breadth and target epitope, while also co-optimizing for potency and developability or other biophysical characteristics. We approached this problem by building and expanding an in vitro experimental rapid antibody production and characterization pipeline to support development of an autonomous, closed loop, active learning software system based on structural simulation and ground truth experimental data to design and evaluate antibody antigen interactions. Starting from early in the pandemic, we targeted SARS-CoV-2, the causative agent of COVID-19, by re-purposing neutralizing antibodies against SARS-CoV-1 that had been identified in the wake of that outbreak in the early 2000’s. We successfully re-targeted three different anti-SARS-CoV-1 antibodies to neutralize SARS-CoV-2 in vitro, where the antibodies were generated externally and tested through conventional binding and neutralization assays internally or with collaborators. As antibodies were identified from the blood of humans infected with SARS-CoV-2, we shifted to collaborate with academic partners to develop improved versions of their human-derived antibodies. This work reached its most important stage in rapid response to the emergence of the Omicron variant of concern (VOC) in late 2021. In a matter of weeks, enabled by on demand innovation to our screening pipeline, we computationally designed and experimentally characterized derivative antibodies of COV2-2130, one of two antibodies from Vanderbilt that form the basis of the AstraZeneca Evusheld prophylactic drug product. This drug product suffers a serious loss of efficacy against Omicron BA.1 and BA.1.1, the first Omicron strains. Due to tight integration of computational design and experimental evaluation, we were able to identify a pair of designs with potent neutralization of the main targets Omicron BA.1 and BA.1.1; but also the earlier Delta variant, and subsequent Omicron strains including BA.2, BA.4, BA.5, and BA.2.75, demonstrating that our multi-target design process can, by its nature, produce robust antibody designs that strictly improve over the parental antibody. These results, recognized by a 2022 Director’s Science and Technology award, have enabled the follow-on GUIDE program, to commence in FY23. While earlier design campaigns were substantially outsourced, we have engineered better and faster processes internally to better compliment, calibrate, and speed computational designs. As part of the follow-on GUIDE program, we will stand up a rapid and high-throughput antibody production and characterization facility staffed with the expertise and capabilities to foster our current collaboration across PLS and ENG as well as other partnerships toward computational design of biologics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Multirobot Collaborative Pursuit Target Robot by Improved MADDPG

Policy formulation is one of the main problems in multirobot systems, especially in multirobot pursuit-evasion scenarios, where both sparse rewards and random environment changes bring great difficulties to find better strategy. Existing multirobot decision-making methods mostly use environmental rewards to promote robots to complete the target task that cannot achieve good results. This paper proposes a multirobot pursuit method based on improved multiagent deep deterministic policy gradient (MADDPG), which solves the problem of sparse rewards in multirobot pursuit-evasion scenarios by combining the intrinsic reward and the external environment. The state similarity module based on the threshold constraint is as a part of the intrinsic reward signal output by the intrinsic curiosity module, which is used to balance overexploration and insufficient exploration, so that the agent can use the intrinsic reward more effectively to learn better strategies. The simulation experiment results show that the proposed method can improve the reward value of robots and the success rate of the pursuit task significantly. The intuitive change is obviously reflected in the real-time distance between the pursuer and the escapee, the pursuer using the improved algorithm for training can get closer to the escapee more quickly, and the average following distance also decreases.

Zhou, Xiao↗
DOE OSTI2023

Towards Lightweight Data Integration Using Multi-Workflow Provenance and Data Observability

Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a crucial role in scientific discovery, especially in the current AI era, by enabling Responsible AI development, FAIR, Reproducibility, and User Steering. However, the heterogeneous nature of science poses challenges such as dealing with multiple supporting tools, cross-facility environments, and efficient HPC execution. Building on data observability, adapter system design, and provenance, we propose MIDA: an approach for lightweight runtime Multi-workflow Integrated Data Analysis. MIDA defines data observability strategies and adaptability methods for various parallel systems and machine learning tools. With observability, it intercepts the dataflows in the background without requiring instrumentation while integrating domain, provenance, and telemetry data at runtime into a unified database ready for user steering queries. We conduct experiments showing end-to-end multi-workflow analysis integrating data from Dask and MLFlow in a real distributed deep learning use case for materials science that runs on multiple environments with up to 276 GPUs in parallel. We show near-zero overhead running up to 100,000 tasks on 1,680 CPU cores on the Summit supercomputer.

Santos Souza, Renan↗
DOE OSTI2024

Integrate Latimer Controls' Solution into RTAC (CRADA Final Report, CRD-23-24672)

Latimer Controls, Inc. was awarded two vouchers under the Department of Energy's American-Made Solar Prize Round 6 to conduct collaborative research at a national laboratory. The National Renewable Energy Laboratory (NREL) was selected as a partner to assist Latimer Controls in the performance evaluation of its photovoltaic (PV) control software. This collaboration focuses on developing a hardware-in-the-loop (HIL) testbed at NREL, which will be used to test and validate the Latimer PV control technology in a realistic yet de-risked environment. Both Latimer and NREL teams will work together to analyze the collected test data, derive insights, and disseminate the scientific findings. Recent studies underscore the potential of solar energy as a zero-marginal-cost and zero-emission flexibility resource within the bulk power system, particularly when integrated with advanced control systems. To enhance the performance of such systems, Latimer Controls has developed leading-edge technologies, including machine learning (ML) algorithms and hierarchical inverter set-point allocation methods. These innovations are designed to estimate the operational headroom of large PV plants for grid integration and control. However, comprehensive validation under real-world conditions remains necessary. To address this gap, the concurrent CRADA project proposes the real-world application and validation of the Latimer Control solution within a HIL environment. Initially, the Latimer algorithm was developed and tested within MATLAB Simulink, a platform suitable for research-level simulations and iterative development. However, transitioning this technology to a real solar site as an industry-ready solution necessitates implementation in a format compatible with widely used solar power plant controllers. In this additional CRADA work, the MATLAB Simulink-based logic will be translated into Structured Text, a programming language compliant with IEC 61131 standards, which is commonly used for custom logic implementations in industry-leading programmable logic controllers (PLCs), such as the Schweitzer SEL real-time automation controller (RTAC). This transition will facilitate the deployment of the Latimer Control solution in real-world solar power plants, thereby advancing the technology towards commercialization.

14 SOLAR ENERGY↗
DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Utilizing the Dynamic Networks Data Processing and Analysis Experiment (DNE18) to Establish Methodologies for the Comparison of Automatic Infrasonic Signal Detectors

The Dynamic Networks Experiment 2018 (DNE18) was a collaborative effort between Los Alamos National Laboratory (LANL), Sandia National Laboratories (SNL), Lawrence Livermore National Laboratory (LLNL) and Pacific Northwest National Laboratory (PNNL) designed to evaluate methodologies for multi-modal data ingestion and processing. One component of this virtual experiment was a quantitative assessment of current capabilities for infrasound data processing, beginning with the establishment of a baseline for infrasound signal detection. To produce such baselines, SNL and LANL exploited a common dataset of infrasound data recorded across a regional network in Utah from December 2010 through February 2011. We utilize two automated signal detectors, the Adaptive F-Detector (AFD) and the Multivariate Adaptive Learning Detector (MALD) to produce automated signal detection catalogs and an analyst-produced catalog. Comparisons indicate that automatic detectors may be able to identify small amplitude, low SNR events that cannot be identified by analyst review. We document detector performance in terms of precision and recall, demonstrating that the AFD is more precise, but the MALD has higher recall. We use a synthetic dataset of signals embedded in pink noise in order to highlight shortcomings in assessing detection algorithms for low signal to noise ratio signals which are commonly of interest to the nuclear monitoring community. For comparisons utilizing the synthetic dataset, the AFD has higher recall while precision is equal for both detectors. These results indicate that both detectors perform well across a variety of background noise environments; however, both detectors fail to identify repetitive, short duration signals arriving from similar backazimuths. These failures represent specific scenarios that could be targeted for further detector development.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Mic-hackathon 2024: hackathon on machine learning for electron and scanning probe microscopy

Microscopy is one of the primary sources of information on materials structure and functionality at the nanometer and atomic scales. The data generated through microscopy is often contained in well-structured datasets, enriched with extensive metadata and sample histories, although not always with the same level of detail or storage format. The broad incorporation of data management plans by major funding agencies ensures the preservation and accessibility of this data. However, deriving insights from these rich datasets remains challenging due to the lack of established code ecosystems, standardized benchmarks, and integration strategies. Correspondingly, the efficiency of data usage is very low, and time expenditures at the analysis stage are enormous. In addition to post-acquisition data analysis, the emergence of application programming interfaces by major microscope manufacturers now creates opportunities for real-time ML-based data analytics to enable automated decision making, and particularly ML-agent controlled real-time microscope operation. Despite these opportunities, there is a significant gap in integrating the ML community with the broader microscopy community, limiting the value that these methods bring to physics and materials discovery and materials optimization. Hackathons address these challenges by fostering collaboration between ML experts and microscopy professionals, encouraging the development of innovative solutions that leverage ML for microscopy and preparing the workforce of the future both for microscopy-intensive domains areas, instrument manufacturers, and ML scientists interested in real world applications for fundamental research, materials optimization, and manufacturing. The hackathon generated benchmark datasets and digital twins of microscopes that further contribute to the development of the field and establish data analysis ecosystems. All the codes can be found at GitHub(https://github.com/KalininGroup/Mic-hackathon-2024-codes-publication/tree/1.0.0.1) and Zenodo (https://zenodo.org/records/15579940).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Search for New Phenomena in Two-Body Invariant Mass Distributions Using Unsupervised Machine Learning for Anomaly Detection at s = 13 TeV with the ATLAS Detector

Searches for new resonances are performed using an unsupervised anomaly-detection technique. Events with at least one electron or muon are selected from 140 fb − 1 of p p collisions at s = 13 TeV recorded by ATLAS at the Large Hadron Collider. The approach involves training an autoencoder on data, and subsequently defining anomalous regions based on the reconstruction loss of the decoder. Studies focus on nine invariant mass spectra that contain pairs of objects consisting of one light jet or b jet and either one lepton ( e , μ ) , photon, or second light jet or b jet in the anomalous regions. No significant deviations from the background hypotheses are observed. Limits on contributions from generic Gaussian signals with various widths of the resonance mass are obtained for nine invariant masses in the anomalous regions. © 2024 CERN, for the ATLAS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗