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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

First Impressions: Early-time Classification of Supernovae Using Host-galaxy Information and Shallow Learning

Substantial effort has been devoted to the characterization of transient phenomena from photometric information. Automated approaches to this problem have taken advantage of complete phase coverage of an event, limiting their use for triggering rapid follow-up of ongoing phenomena. In this work, we introduce a neural network with a single recurrent layer designed explicitly for early photometric classification of supernovae (SNe). Our algorithm leverages transfer learning to account for model misspecification, host-galaxy photometry to solve the data-scarcity problem soon after discovery, and a custom weighted loss to prioritize accurate early classification. We first train our algorithm using state-of-the-art transient and host-galaxy simulations, then adapt its weights and validate it on the spectroscopically confirmed SNe Ia, SNe II, and SNe Ib/c from the Zwicky Transient Facility Bright Transient Survey. On observed data, our method achieves an overall accuracy of 82% ± 2% within 3 days of an event’s discovery, and an accuracy of 87% ± 5% within 30 days of discovery. At both early and late phases, our method achieves comparable or superior results to the leading classification algorithms with a simpler network architecture. These results help pave the way for rapid photometric and spectroscopic follow-up of scientifically valuable transients discovered in massive synoptic surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Simplified sonic-boom prediction

Sonic boom overpressures and signature duration may be predicted for the entire affected ground area for a wide variety of supersonic airplane configurations and spacecraft operating at altitudes up to 76 km in level flight or in moderate climbing or descending flight paths. The outlined procedure relies to a great extent on the use of charts to provide generation and propagation factors for use in relatively simple expressions for signature calculation. Computational requirements can be met by hand-held scientific calculators, or even by slide rules. A variety of correlations of predicted and measured sonic-boom data for airplanes and spacecraft serve to demonstrate the applicability of the simplified method.

Carlson, H. W.↗
NASA NTRS1989

Improved capabilities of the Multispectral Atmospheric Mapping Sensor (MAMS)

The Multispectral Atmospheric Mapping Sensor (MAMS) is an airborne instrument being investigated as part of NASA's high altitude research program. Findings from work on this and other instruments have been important as the scientific justification of new instrumentation for the Earth Observing System (EOS). This report discusses changes to the instrument which have led to new capabilities, improved data quality, and more accurate calibration methods. In order to provide a summary of the data collected with MAMS, a complete list of flight dates and locations is provided. For many applications, registration of MAMS imagery with landmarks is required. The navigation of this data on the Man-computer Interactive Data Access System (McIDAS) is discussed. Finally, research applications of the data are discussed and specific examples are presented to show the applicability of these measurements to NASA's Earth System Science (ESS) objectives.

Jedlovec, Gary J.↗
NASA NTRS1991

Quo vadimus: Coming to grips with the information world

The new information-oriented culture in which we find ourselves has created new relationships, new stimulating and expanding opportunities, new methods of doing our work, and new environments in which we carry out our work. An integral part of the NASA aerospace research and development (R and D) process is the scientific and technical information (STI) associated with it; it is both a raw material (input) and a product (output) of this process. Within this process, the NASA STI Program is tasked to provide information management and services, to ensure that accurate and timely STI is generated and entered into an appropriate information service and made available in a usable form to those who have a need for it; in essence, a means to exploit both internal (NASA corporate) and pertinent external (other governmental/industrial/foreign) information to meet the requirements of the R and D community. To understand the STI Program management issues, it is critical to understand the role of the STI Program in the context of the R and D process. STI management must become part of the accepted culture of the R and D community, but it cannot become so unless adopted and accepted by it. A start should be made now to integrate the NASA STI Program into the R and D infrastructure, including funding and operational control. Within this infrastructure, we must obtain management commitment, review and produce policy reflecting the organizational status, allocate responsibilities, and set to work on implementing the true requirements of the R and D community.

Blados, Walter R.↗
NASA NTRS1993

Research summary

The final report for progress during the period from 15 Nov. 1988 to 14 Nov. 1991 is presented. Research on methods for analysis of sound propagation through the atmosphere and on results obtained from application of our methods are summarized. Ten written documents of NASA research are listed, and these include publications, manuscripts accepted, submitted, or in preparation for publication, and reports. Twelve presentations of results, either at scientific conferences or at research or technical organizations, since the start of the grant period are indicated. Names of organizations to which software produced under the grant was distributed are provided, and the current arrangement whereby the software is being distributed to the scientific community is also described. Finally, the names of seven graduate students who worked on NASA research and received Rensselaer degrees during the grant period, along with their current employers are given.

Siegmann, W. L.↗
NASA NTRS1994

Single track effects, Biostack and risk assessment

The scientific career of Prof. Bucker has spanned a very exciting period in the fledgling science of Space Radiation Biology. The capability for placing biological objects in space was developed, and the methods for properly packaging, retrieving and analyzing them were worked out. Meaningful results on the effects of radiation were obtained for the first time. In fact, many of the successful techniques and methodologies for handling biological samples were developed in Prof. Bucker's laboratories, as attested by the extensive Biostack program. He was the first to suggest and successfully carry out experiments in space directly aimed at measuring effects of single tracks of high-energy heavy galactic cosmic rays by specifically identifying whether or not the object had been hit by a heavy particle track. Because the "hit" frequencies of heavy galactic cosmic rays to cell nuclei in the bodies of space travelers will be low, it is expected that any effects to humans on the cellular level will be dominated by single-track cell traversals. This includes the most important generally recognized late effect of space radiation exposure: radiation-induced cancer. This paper addresses the single-track nature of the space radiation environment, and points out the importance of single "hits" in the evaluation of radiation risk for long-term missions occurring outside the earth's magnetic field. A short review is made of biological objects found to show increased effects when "hit" by a single heavy charged-particle in space. A brief discussion is given of the most provocative results from the bacterial spore Bacillus subtilis: experimental evidence that tracks can affect biological systems at much larger distances from the trajectory than previously suspected, and that the resultant inactivation cross section in space calculated for this system is very large. When taken at face value, the implication of these results, when compared to those from experiments performed at ground-based accelerators with beams at low energies in the same LET range, is that high-energy particles can exert their influence a surprising distance from their trajectory and the inactivation cross sections are some 20 times larger than expected. Clearly, beams from high-energy heavy-ion accelerators should be used to confirm these results. For those end points that can also be caused by low-LET beams such as high-energy protons, it is important to measure their action cross sections as well. The ratio of the cross sections for a high-LET beam to that of a low-LET beam is an interesting experimental ratio and, we suggest, of more intrinsic interest than the RBE (Relative Biological Effectiveness). It is a measure of the "biological" importance of one particle type relative to another particle type. This ratio will be introduced and given the name RPPE (Relative Per Particle Effectiveness). Values of RPPE have appeared in the literature and will be discussed. A rather well-known value of this quantity (13,520) has been suggested for the RPPE of high-energy iron ions to high-energy protons. This value was suggested by Letaw et al. Nature 330, 709-710 (1987)] we will call it the Letaw limit. It will be discussed in terms of the importance of the heavy-ion component vs light-ion component of the galactic cosmic rays. It is also pointed out, however, that there may be unique effects from single tracks of heavy ions that do not occur from light-ion tracks. For such effects, the concepts of both RBE and RPPE lose their meaning.

NASA Discipline Radiation Health↗
DOE OSTI2023

Deep Learning with Physics Priors as Generalized Regularizers

In various scientific and engineering applications, there is typically an approximate model of the underlying complex system, even though it contains both aleatoric and epistemic uncertainties. In this paper, we present a principled method to incorporate these approximate models as physics priors in modeling, to prevent overfitting and enhancing the generalization capabilities of the trained models. Utilizing the structural risk minimization (SRM) inductive principle pioneered by Vapnik, this approach structures the physics priors into generalized regularizers. The experimental results demonstrate that our method achieves up to two orders of magnitude of improvement in testing accuracy.

Liu, Frank↗
NASA NTRS2016

Earth Science Data Analytics: Preparing for Extracting Knowledge from Information

Data analytics is the process of examining large amounts of data of a variety of types to uncover hidden patterns, unknown correlations and other useful information. Data analytics is a broad term that includes data analysis, as well as an understanding of the cognitive processes an analyst uses to understand problems and explore data in meaningful ways. Analytics also include data extraction, transformation, and reduction, utilizing specific tools, techniques, and methods. Turning to data science, definitions of data science sound very similar to those of data analytics (which leads to a lot of the confusion between the two). But the skills needed for both, co-analyzing large amounts of heterogeneous data, understanding and utilizing relevant tools and techniques, and subject matter expertise, although similar, serve different purposes. Data Analytics takes on a practitioners approach to applying expertise and skills to solve issues and gain subject knowledge. Data Science, is more theoretical (research in itself) in nature, providing strategic actionable insights and new innovative methodologies. Earth Science Data Analytics (ESDA) is the process of examining, preparing, reducing, and analyzing large amounts of spatial (multi-dimensional), temporal, or spectral data using a variety of data types to uncover patterns, correlations and other information, to better understand our Earth. The large variety of datasets (temporal spatial differences, data types, formats, etc.) invite the need for data analytics skills that understand the science domain, and data preparation, reduction, and analysis techniques, from a practitioners point of view. The application of these skills to ESDA is the focus of this presentation. The Earth Science Information Partners (ESIP) Federation Earth Science Data Analytics (ESDA) Cluster was created in recognition of the practical need to facilitate the co-analysis of large amounts of data and information for Earth science. Thus, from a to advance science point of view: On the continuum of ever evolving data management systems, we need to understand and develop ways that allow for the variety of data relationships to be examined, and information to be manipulated, such that knowledge can be enhanced, to facilitate science. Recognizing the importance and potential impacts of the unlimited ways to co-analyze heterogeneous datasets, now and especially in the future, one of the objectives of the ESDA cluster is to facilitate the preparation of individuals to understand and apply needed skills to Earth science data analytics. Pinpointing and communicating the needed skills and expertise is new, and not easy. Information technology is just beginning to provide the tools for advancing the analysis of heterogeneous datasets in a big way, thus, providing opportunity to discover unobvious scientific relationships, previously invisible to the science eye. And it is not easy It takes individuals, or teams of individuals, with just the right combination of skills to understand the data and develop the methods to glean knowledge out of data and information. In addition, whereas definitions of data science and big data are (more or less) available (summarized in Reference 5), Earth science data analytics is virtually ignored in the literature, (barring a few excellent sources).

data analytics↗
DOE OSTI2026

Final DOE-ASR Report for the Project “Using LASSO to bridge the gap between model and observations and to learn about atmospheric convection”

Atmospheric convection spans a wide range of spatial and temporal scales and involves complex interactions with the surrounding dynamic and thermodynamic environment, particularly over tropical continental regions. These processes remain a major source of uncertainty in weather and climate models, including persistent biases in the diurnal cycle of convective precipitation that directly affect estimates of climate sensitivity. Addressing these challenges requires the combined use of high-resolution observations and cloud-resolving modeling frameworks. In this context, the DOE Atmospheric Radiation Measurement (ARM) program’s Large-Eddy Simulation ARM Symbiotic Simulation and Observation (LASSO) activity provides a powerful platform that pairs comprehensive observations with numerical simulations to enable process-level understanding of atmospheric convection. Within this context, this Research and Development Partnership Pilot (RDPP) project was designed to initiate and expand DOE ARM/ASR research capacity at minority-serving institutions, while advancing scientific understanding of convective processes over the Amazon rainforest. Consistent with the RDPP mission, the project emphasized partnership development, training, and workforce capacity building alongside exploratory research activities. On the scientific side, the project produced two peer-reviewed journal articles, and one manuscript currently under review (see list in section 3.1). Together, these studies combine long-term ARM observations and cloud-resolving and convection-permitting modeling to investigate the environmental controls on the shallow-to-deep convective transition during the Amazon wet season. The results demonstrate the central role of early-day moisture preconditioning and large-scale dynamical forcing in regulating isolated deep convection, provide mechanistic insight into convective evolution, and establish physically informed modeling frameworks for future sensitivity experiments. These scientific outcomes are described in sections 2.1 to 2.3 and were disseminated in 8 conference presentations (see section 3.2) and 5 invited talks (see section 3.3), reflecting broad engagement with our community. Equally important, the project achieved its RDPP capacity-building objectives (see section 2.4). A sustained research partnership was established among the University of Maryland, Baltimore County (UMBC), Morgan State University (MSU), and Howard University (HU), and extended to include collaboration with Pacific Northwest National Laboratory (PNNL). The project organized multiple multi-day training events focused on ARM data, LASSO simulations, and quantitative analysis methods, directly engaging students, postdoctoral researchers, and faculty across institutions. These activities broadened participation in ASR research and led to independent adoption of LASSO workflows by students beyond the immediate project team. Finally, the project successfully positioned the participating institutions to pursue future DOE research. Preliminary scientific results, coupled with strengthened partnerships and technical capacity, enabled the submission of follow-on proposals to DOE ASR funding opportunities. In this way, the project fulfilled the RDPP goal of seeding durable research capacity and laying the foundation for larger-scale, sustained engagement with DOE ARM and ASR programs.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2003

Anticipated Improvements in Precipitation Physics and Understanding of Water Cycle from GPM Mission

The GPM mission is currently planned for start in the late-2007 to early-2008 time frame. Its main scientific goal is to help answer pressing scientific problems arising within the context of global and regional water cycles. These problems cut across a hierarchy of scales and include climate-water cycle interactions, techniques for improving weather and climate predictions, and better methods for combining observed precipitation with hydrometeorological prediction models for applications to hazardous flood-producing storms, seasonal flood/draught conditions, and fresh water resource assessments. The GPM mission will expand the scope of precipitation measurement through the use of a constellation of some 9 satellites, one of which will be an advanced TRMM-like core satellite carrying a dual-frequency Ku-Ka band precipitation radar and an advanced, multifrequency passive microwave radiometer with vertical-horizontal polarization discrimination. The other constellation members will include new dedicated satellites and co-existing operational/research satellites carrying similar (but not identical) passive microwave radiometers. The goal of the constellation is to achieve approximately 3-hour sampling at any spot on the globe -- continuously. The constellation s orbit architecture will consist of a mix of sun-synchronous and non-sun-synchronous satellites with the core satellite providing measurements of cloud-precipitation microphysical processes plus calibration-quality rainrate retrievals to be used with the other retrieval information to ensure bias-free constellation coverage. GPM is organized internationally, involving existing, pending, projected, and under-study partnerships which will link NASA and NOAA in the US, NASDA in Japan, ESA in Europe, ISRO in India, CNES in France, and possibly AS1 in Italy, KARI in South Korea, CSA in Canada, and AEB in Brazil. Additionally, the program is actively pursuing agreements with other international collaborators and domestic scientific agencies and institutions, as well as participation by individual scientists from academia, government, and the private sector to fulfill mission goals and to pave the way for what is expected to become an internationally-organized operational global precipitation observing system. Notably, the broad societal applications of GPM are reflected in the United Nation s identification of GPM as a foremost candidate for its Peaceful Uses of Space Program. An overview of the GPM mission design is given, followed by an explanation of its scientific agenda as an outgrowth of making improvements in rain retrieval accuracy, microphysics dexterity, sampling frequency, and global coverage. All of these improvements offer new means to observe variability in precipitation and water cycle fluxes and to achieve improved predictability of weather, climate, and hydrometeorology. Specifically, the scientific agenda of GPM has been designed to leverage the measurement improvements to improve prognostic model performance, particularly quantitative precipitation forecasting and its linked phenomena at short, intermediate, and extended time scales. The talk addresses how GPM measurements will enable better detection of accelerations and decelerations in regional and global water cycle processes and their relationship to climate variability, better impacts of precipitation data assimilation on numerical weather prediction and global climate reanalysis, and better performance from basin scale hydrometeorological models for short and long term flood-drought forecasting and seasonal fresh water resource assessment. These improvements become possible by using more accurate, more microphysically-centric, more frequent, and fully global precipitation observations to achieve better water budget closure and to provide more realistic forcing and assessment of prediction models.

Smith, Eric A.↗
DOE OSTI2026

Location Identifiers, Metadata, and Map for Field Measurements at the East-Taylor Watershed Community Observatory, Colorado, USA (Version 3.3)

This dataset contains identifiers, metadata, and a map of the locations where field measurements have been conducted at the East-Taylor Watershed Community Observatory located in the Upper Colorado River Basin, United States. This is version 3.3 of the dataset and replaces the prior version 3.2 (see below for details on changes between the versions). Dataset description: The East River-Taylor Watershed is the primary field site of the Watershed Function Scientific Focus Area (WFSFA) and the Rocky Mountain Biological Laboratory. Researchers from several institutions generate highly diverse hydrological, biogeochemical, climate, vegetation, geological, remote sensing, and model data at the East-Taylor Watershed in collaboration with the WFSFA. Thus, the purpose of this dataset is to maintain an inventory of the field locations and instrumentation to provide information on the field activities in the East-Taylor Watershed and coordinate data collected across different locations, researchers, and institutions. The dataset contains (1) a README file with information on the various files, (2) three csv files describing the metadata collected for each surface point location, plot and region registered with the WFSFA, (3) csv files with metadata and contact information for each surface point location registered with the WFSFA, (4) a csv file with with metadata and contact information for plots, (5) a csv file with metadata for geographic regions and sub-regions within the watershed, (6) a compiled xlsx file with all the data and metadata which can be opened in Microsoft Excel, (7) a kml map of the locations plotted in the watershed which can be opened in Google Earth, (8) a jpg image of the kml map which can be viewed in any photo viewer, and (9) a zipped file with the registration templates used by the SFA team to collect location metadata. The zipped template file contains two csv files with the blank templates (point and plot), two csv files with instructions for filling out the location templates, and one compiled xlsx file with the instructions and blank templates together. Additionally, the templates in the xlsx include drop down validation for any controlled metadata fields. Persistent location identifiers (Location_ID) are determined by the WFSFA data management team and are used to track data and samples across locations. Dataset uses: This location metadata is used to update the Watershed SFA’s publicly accessible Field Information Portal (an interactive field sampling metadata exploration tool; https://wfsfa-data.lbl.gov/watershed/), the kml map file included in this dataset, and other data management tools internal to the Watershed SFA team. Version Information: The latest version of this dataset publication is version 3.3. This version contains 167 new point locations, 1 new plot, and 2 new geographic regions. Overall, there are a total of 1439 point locations, 75 plots, and 54 geographic regions. Additionally, the kml map of locations and image now includes two boundaries (Upper Ohio Creek (UO) and Carbon Creek (CA)) outside of the East River watershed (USGS HUC-10) and accompanying stream network that represents areas of focus. Refer to methods for further details on the version history. This dataset will be updated on a periodic basis with new measurement location information. Researchers interested in having their East-Taylor Watershed measurement locations added to this list should reach out to the WFSFA data management team at wfsfa-data@googlegroups.com. Acknowledgments: Please cite this dataset if using any of the location metadata in other publications or derived products. If using the location metadata for the 2018 NEON hyperspectral campaign, additionally cite Chadwick et al. (2020). doi:10.15485/1618130. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. Part of this work was performed at SLAC Accelerator Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-76SF00515.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2022

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory, Rotskoff et al. [Proceedings of the 2nd Mathematical and Scientific Machine Learning Conference, Proceedings of Machine Learning Research (PLMR, 2022), Vol. 145, pp. 757–780] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. Here, in this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Neural Active Manifolds: Nonlinear Dimensionality Reduction for Uncertainty Quantification

We present a new approach for nonlinear dimensionality reduction, specifically designed for computationally expensive mathematical models. We leverage autoencoders to discover a one-dimensional neural active manifold (NeurAM) capturing the model output variability, through the aid of a simultaneously learnt surrogate model with inputs on this manifold. Our method only relies on model evaluations and does not require the knowledge of gradients. The proposed dimensionality reduction framework can then be applied to assist outer loop many-query tasks in scientific computing, like sensitivity analysis and multifidelity uncertainty propagation. In particular, we prove, both theoretically under idealized conditions, and numerically in challenging test cases, how NeurAM can be used to obtain multifidelity sampling estimators with reduced variance by sampling the models on the discovered low-dimensional and shared manifold among models. Several numerical examples illustrate the main features of the proposed dimensionality reduction strategy and highlight its advantages with respect to existing approaches in the literature.

Autoencoders↗
DOE OSTI2022

First-passage time statistics on surfaces of general shape: Surface PDE solvers using Generalized Moving Least Squares (GMLS)

Here, we develop numerical methods for computing statistics of stochastic processes on surfaces of general shape with drift-diffusion dynamics d X t = a (X t ) dt + b(X t ) d W t . We formulate descriptions of Brownian motion and general drift-diffusion processes on surfaces. We consider statistics of the form u (x) = E x [$∫^{τ}_{0}$ g (X t ) dt ] + E x [ f (X τ )] for a domain Ω and the exit stopping time τ = inf t { t >0 | X i Ω}, where f , g are general smooth functions. For computing these statistics, we develop high-order Generalized Moving Least Squares (GMLS) solvers for associated surface PDE boundary-value problems based on Backward- Kolmogorov equations. We focus particularly on the mean First Passage Times (FPTs) given by the case f = 0, g = 1 where u (x) = E x [τ]. We perform studies for a variety of shapes showing our methods converge with high-order accuracy both in capturing the geometry and the surface PDE solutions. We then perform studies showing how statistics are influenced by the surface geometry, drift dynamics, and spatially dependent diffusivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

National Virtual Biotechnology Laboratory: Report on Rapid R&D Solutions to the COVID-19 Crisis

With funding from the CARES Act, the U.S Department of Energy (DOE) established the National Virtual Biotechnology Laboratory (NVBL) in March 2020 to address key challenges associated with the COVID-19 crisis. NVBL brought together the broad scientific and technical expertise and resources of DOE’s 17 national laboratories to help tackle medical supply short ages, discover potential drugs to fight the virus, develop and validate COVID-19 testing methods, model disease spread and impact across the nation, and understand virus transport in buildings and the environment. National laboratory resources leveraged for this effort include a suite of world-leading user facilities broadly available to the research community, such as light and neutron sources, nanoscale science research centers, sequencing and biocharacterization facilities, and high-performance computing facilities. Within months, NVBL teams produced innovations in materials and advanced manufacturing that mitigated shortages in test kits and personal protective equipment (PPE), creating nearly 1,000 new jobs. They used DOE’s high-performance computers and light and neutron sources to identify promising candidates for antibodies and antivirals that universities and drug companies are now evaluating. NVBL researchers also developed new diagnostic targets and sample collection approaches, and supported U.S. Food and Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and U.S. Department of Defense (DoD) efforts to establish national guidelines used in administering millions of tests. Researchers used artificial intelligence and high-performance computing to produce near-real-time data analysis to forecast disease transmission, stress on public health infrastructure, and economic impact, which supported decision-makers at the local, state, and national levels. NVBL teams also studied how to control indoor virus movement to minimize uptake and protect human health. NVBL’s accomplishments demonstrate not only the powerful resource represented by DOE’s national laboratories working together to meet national needs, but also the effectiveness of the integrated NVBL framework for rapidly responding to emergencies with research and development (R&D) solutions. As the fight against COVID continues, sustained efforts are needed to confront this pandemic as well as future threats. Examples include: 1) Establishing “supply chains on demand” to meet emergency production needs by leveraging the materials and manufacturing expertise of DOE national laboratories and developing advances in electronics, sensing, robotics, and automation capabilities; 2) Improving the speed and robustness of drug discovery by integrating experimental platforms with DOE’s computational and experimental user facilities, which provide unique resources to support the discovery of high-potential therapeutic agents; 3) Protecting public, environmental, and animal health by developing new testing protocols and instrumentation adaptable to diverse sample types (both physiological and environmental) to quickly detect a wide range of pathogens and monitor other biorisks; 4) Supporting near-real-time data needs of decision-makers at the local, regional, state, and national levels by advancing data curation, analysis, and modeling using artificial intelligence and new data science tools for managing and evaluating large diverse datasets; 5) Harnessing DOE’s expertise in environmental modeling to design rooms and air handling for offices, classrooms, restaurants, and other structures to minimize biorisk transmissions. Going forward, NVBL is poised to apply the unique capabilities and expertise of the national laboratory complex to future national and international emergencies, both natural and engineered. Through this framework, the Office of Science will continue to be an integral component of agency wide efforts to prepare for and respond to biorisks and other crises.

42 ENGINEERING↗
DOE OSTI2024

Towards interpretable Cryo-EM: disentangling latent spaces of molecular conformations

Molecules are essential building blocks of life and their different conformations (i.e., shapes) crucially determine the functional role that they play in living organisms. Cryogenic Electron Microscopy (cryo-EM) allows for acquisition of large image datasets of individual molecules. Recent advances in computational cryo-EM have made it possible to learn latent variable models of conformation landscapes. However, interpreting these latent spaces remains a challenge as their individual dimensions are often arbitrary. The key message of our work is that this interpretation challenge can be viewed as an Independent Component Analysis (ICA) problem where we seek models that have the property of identifiability. That means, they have an essentially unique solution, representing a conformational latent space that separates the different degrees of freedom a molecule is equipped with in nature. Thus, we aim to advance the computational field of cryo-EM beyond visualizations as we connect it with the theoretical framework of (nonlinear) ICA and discuss the need for identifiable models, improved metrics, and benchmarks. Moving forward, we propose future directions for enhancing the disentanglement of latent spaces in cryo-EM, refining evaluation metrics and exploring techniques that leverage physics-based decoders of biomolecular systems. Moreover, we discuss how future technological developments in time-resolved single particle imaging may enable the application of nonlinear ICA models that can discover the true conformation changes of molecules in nature. The pursuit of interpretable conformational latent spaces will empower researchers to unravel complex biological processes and facilitate targeted interventions. This has significant implications for drug discovery and structural biology more broadly. More generally, latent variable models are deployed widely across many scientific disciplines. Thus, the argument we present in this work has much broader applications in AI for science if we want to move from impressive nonlinear neural network models to mathematically grounded methods that can help us learn something new about nature.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Review of multi-fidelity models

Multi-fidelity models provide a framework for integrating computational models of varying complexity, allowing for accurate predictions while optimizing computational resources. These models are especially beneficial when acquiring high-accuracy data is costly or computationally intensive. This review offers a comprehensive analysis of multi-fidelity models, focusing on their applications in scientific and engineering fields, particularly in optimization and uncertainty quantification. It classifies publications on multi-fidelity modeling according to several criteria, including application area, surrogate model selection, types of fidelity, combination methods and year of publication. The study investigates techniques for combining different fidelity levels, with an emphasis on multi-fidelity surrogate models. Here this work discusses reproducibility, open-sourcing methodologies and benchmarking procedures to promote transparency. The manuscript also includes educational toy problems to enhance understanding. Additionally, this paper outlines best practices for presenting multi-fidelity-related savings in a standardized, succinct and yet thorough manner. The review concludes by examining current trends in multi-fidelity modeling, including emerging techniques, recent advancements, and promising research directions.

42 ENGINEERING↗
NASA NTRS1998

NASA/NOAA/AMS Earth Science Electronic Theater

New method are demonstrated for visualizing, interpreting, comparing, organizing and analyzing immense HyperImage remote sensing datasets and three dimensional numerical model result. The traditional numerical spreadsheet paradigm has been extended to develop a scientific visualization approach for processing HyperImage datasets and three dimensional model results interactively.

Hasler, F.↗