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DOE OSTI2025

Evaluating the factors influencing accuracy, interpretability, and reproducibility in the use of machine learning classifiers in biology to enable standardization

The complexity and variability of biological data has promoted the increased use of machine learning methods to understand processes and predict outcomes. These same features complicate reliable, reproducible, interpretable, and responsible use of such methods, resulting in questionable relevance of the derived. outcomes. Here we systematically explore challenges associated with applying machine learning to predict and understand biological processes using a well- characterized in vitro experimental system. We evaluated factors that vary while applying machine learning classifers: (1) type of biochemical signature (transcripts vs. proteins), (2) data curation methods (pre- and post-processing), and (3) choice of machine learning classifier. Using accuracy, generalizability, interpretability, and reproducibility as metrics, we found that the above factors significantly mod- ulate outcomes even within a simple model system. Our results caution against the unregulated use of machine learning methods in the biological sciences, and strongly advocate the need for data standards and validation tool-kits for such studies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Vegetation classification map and covariates associated with NEON AOP survey, East River, CO 2018

This package includes geospatial data layers developed to investigate how environmental gradients—specifically topography and near-surface soil properties—drive the spatial arrangement of dominant plant communities in mountainous watersheds. The geospatial products, which support the analysis of these ecological relationships, are derived from airborne hyperspectral and LiDAR datasets acquired by the National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP), in conjunction with an extensive ground field campaign conducted in summer 2018. This work is part of the DOE Watershed Function Science Focus Area (SFA) and features geospatial datasets developed based on observations and ground data collected at East River, Colorado, in collaboration with the National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) survey in June 2018. Classification Map: - Classification Map (PNG, GeoTIFF): Derived from hyperspectral and LiDAR airborne data using a machine learning approach. - Class Code Mapper (CSV): Associates pixel values with corresponding vegetation/non-vegetation classes. - Classification Reference Data (CSV): Reference data used in the machine learning procedure. LiDAR-Derived Products: - Topographical Metrics (GeoTIFFs): Elevation, slope, curvature, TWI, TPI, solar insolation, and canopy height model (CHM), smoothed with a 5x5 pixel window. Vegetation Indices: - GeoTIFFs of NDVI, NDNI, NDWI: Vegetation indices derived from hyperspectral data. Urban Masks: - Urban Mask (GeoTIFF): Applied to the mapping to convert bare soil classes to urban classes. Software Compatibility: GeoTIFFs: Can be visualized with GIS software or libraries that support GeoTIFF images. CSV Files: Can be opened with any software that handles comma-separated values. The FLMD file provides details and links to the source datasets used to derive the products. The manuscript (in the Method session) provides details on how each product was derived. 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. Update on 2026-03-25: Since the original dataset publication date of 02/28/2020, this package has a new classification map derived by an improved methodology. This update also includes additional ground data that improved the representation of some of the communities. See the methods for further details on what has changed between versions.

2018 NEON and 2025 CHESS Campaigns↗

NASA NTRS2016

Development and Implementation of a Design Metric for Systems Containing Long-Term Fluid Loops

John Steele, a chemist and technical fellow from United Technologies Corporation, provided a water quality module to assist engineers and scientists with a metric tool to evaluate risks associated with the design of space systems with fluid loops. This design metric is a methodical, quantitative, lessons-learned based means to evaluate the robustness of a long-term fluid loop system design. The tool was developed by a cross-section of engineering disciplines who had decades of experience and problem resolution.

Steele, John W.↗

NASA NTRS2019

Medical Decision Making in the Physician Hierarchy: A Pilot Pedagogical Evaluation

Context: Recently, The American College of Graduate Medical Education (ACGME) has included the medical decision making as a core competency in several specialties. To date, the ability to demonstrate and measure a pedagogical evolution of medical judgment in a medical education program has been limited. Objective: In this study we hope to examine differences in medical decision making ability of different physicians across their various stages of post-graduate hierarchy. Method: Physcians spanning a wide spectrum of scientific disciplines were recruited for three catagories: administrative physicians(AP) representing physcians with the most experience but mostly practice administratively; resident physicians completing their postgraduate medical training (RP) and seasoned attending physicians with mastery level experience (MP). Participants completed four medical simulations focused on abdominal pain: cholecystitis (CH) and renal colic(RC) and chest pain; Cardiac ischemia (STEMI) and pneumothorax (PX). Simulation were ordered randomly so that there was no systematic bias due to learning or to fatigue. The Medical judgment metric (MJM) was used to evaluate medical decision-making. Results: There were no significant differences between the AP, RP, and MP groups in the gender, race, ethnicity, education, and baseline heart rate. There was a significant (p=0.002) interaction effect for simulation time and RP group, 6.2 minutes (+/-1.58); MP group, 8.7 minutes (+/-2.46); and AP group, 10.3 minutes (+/-2.78). The RC MJM scores were significantly (P=0.10) worse in the AP group 12.3 (+/-2.66) then the RP 14.7(+/-1.15) and MP17.7 (+/-1.15) groups. In every simulation, the AP group MJM scores were worse on average (no significantly) compared to the MP and RP groups. The AP group was significantly (P=0.040) less likely to stabilize the subject in the RC simulation than MP and RP groups. Conclusion: There remains significant variability in the medical education and skill retention influences medical decision making throughout a physician's career.

Rosasco, John↗

NASA NTRS2019

Prediction of Pushback Times and Ramp Taxi Times for Departures at Charlotte Airport

When optimizing the takeoff sequence and schedule for departures at busy airports, it is important to accurately predict the taxi times from gate to runway because those are used to calculate the earliest possible takeoff times. Several airports like Charlotte Douglas International Airport show relatively long taxi times inside the ramp area with large variations, with respect to the travel times in the airport movement area. Also, the pushback process times have not been accurately modeled so far mainly due to the lack of accurate data. The recent deployment of the integrated arrival, departure, and surface traffic management system at Charlotte airport by NASA enables more accurate flight data in the airport surface operations to be obtained. Taking advantage of this system, actual pushback times and ramp taxi times from historical flight data at this airport are analyzed. Based on the analysis, a simple, data-driven prediction model is introduced for estimating pushback times and ramp transit times of individual departure flights. To evaluate the performance of this prediction model, several machine learning techniques are also applied to the same dataset. The prediction results show that the data-driven prediction model is as good as the machine learning algorithms when comparing various prediction performance metrics.

Lee, Hanbong↗

DOE OSTI2025

Multi-objective automatic discovery of optimized metamaterials for varying velocity impact protection

Mechanical metamaterials have demonstrated exceptional impact performance while remaining lightweight. Impact resistance has traditionally been investigated using quasi-static simulations, often with the assumption that performance will translate to high-velocity impact scenarios. However, critical crash protection parameters—such as peak stress and absorbed energy—are highly sensitive to impact velocity, leading to inconsistent performance under dynamic loading. To address this, we introduce a strain-rate-aware, active deep learning framework that enables multi-objective optimization of impact protection metrics across a wide range of impact velocities. Our framework captures the strain-rate sensitivity of architected lattices by learning to control spatial gradation in cellular metamaterials, resulting in over 200 % enhancement in impact protection relative to state-of-the-art designs such as Voronoi and re-entrant lattices. We demonstrate its practical utility by designing next-generation lattice structures for automotive bumper systems that satisfy multiple, velocity-specific safety criteria—capabilities beyond those of conventional designs. More than just a predictive tool, this framework marks the first step towards enabling adaptable impact-resistant structures across dynamic regimes.

Deep learning↗

DOE OSTI2024

Machine learning enhanced characterization and optimization of photonic cured MAPbI 3 for efficient perovskite solar cells

Photonic curing (PC) can facilitate high-speed perovskite solar cell (PSC) manufacturing because it uses high-intensity light pulses to crystallize perovskite films in milliseconds. However, optimizing PC conditions is challenging due to its many variables, and using power conversion efficiency (PCE) as the optimization metric is both time-consuming and labor-intensive. This work presents a machine learning (ML) approach to optimize PC conditions for fabricating methylammonium lead iodide (MAPbI 3 ) films by quantitatively comparing their ultraviolet-visible (UV-vis) absorbance spectra to thermal annealed (TA) films using four similarity metrics. We perform Bayesian optimization coupled with Gaussian process regression (BO-GP) to minimize the similarity metrics. Refining PC conditions using active learning based on BO-GP models, we achieve a PC MAPbI3 film with an absorbance spectrum closely matching a TA reference film, which is further verified by its crystalline and morphological properties. Thus, we demonstrate that the UV-vis absorption spectrum can accurately proxy film quality. Additionally, we use an AI-based segmentation model for a more efficient grain size analysis. However, when we use the optimized PC condition to fabricate PSCs, we find that interaction between MAPbI 3 and the hole transport layer (HTL) during PC critically degrades the PSC performance. By adding a buffer layer between the HTL and MAPbI 3 , the optimized PC PSCs produce a champion PCE of 11.8%, comparable to the TA reference of 11.7%. Using UV-vis similarity metrics instead of device PCE as the objective in our BO-GP method accelerates the optimization of PC processing conditions for MAPbI 3 films.

14 SOLAR ENERGY↗

NASA NTRS2011

Mission X: Train Like an Astronaut. International Fitness Challenge

The Mission X, Train like an Astronaut, pilot project was a 2-year effort directed by the International Life Science Working Group. The pilot was funded by the Human Research Program and was lead by the Human Research Program Education and Outreach (HRPEO) project and supported by a group of space agencies providing in-kind resources. The aim was to identify an international educational outreach concept that would promote a life science topic utilizing the education and outreach expertise of the various space agencies working on the utilization of the International Space Station. This in turn serves as an inspiration for the younger generation to aspire to go further in school, and provides insight into the capability of a participating country to ensure the effort provided value for their communities and children. The pilot project developed the necessary tools to promote communications between the partners and to use materials and expertise from all the countries? space agencies. The Mission X Website (trainlikeanastronaut.org) provided a single repository for the educational activities as well as a place for the Challenge Teams to provide their progress in the international fitness challenge. It also added to the International flavor as different countries were able to share and learn about what was happening with all those involved in the 6-week challenge period. A point system was utilized to promote constructive, cooperative competition in which 4164 students participated. The points were used to help FitKid, Astro Charlie, "Walk-To-The-Moon". The 18 physical and educational Mission X activities were made available on the Mission X website in seven languages. The Mission X pilot project was considered a success in 1) the design, development, and implementation of the multi-language website, 2) the expansion of healthy lifestyle awareness, and 3) the concept for drawing an international educational community together to highlight global topics in association with human space exploration. Metrics (70 post-event surveys) and lessons learned were collated and assessed. Key Lessons Learned were 1) foster and strengthen partnerships at all levels, 2) enhance and standardize MX Training, and 3) further expansion of activities and methods to teach the importance of fitness and nutrition. Methods used to teach the importance of nutrition and fitness are provided in the report.

Lloyd, Charles↗

NASA NTRSDate not supplied

Comparison Study of Machine Learning Techniques to Predict Flight Energy Consumption for Advanced Air Mobility

This paper addresses the need to predict the flight energy consumption of aerial vehicles in the presence of wind using machine learning techniques. The presented work is critical to achieving sustainable and efficient operations for Advanced Air Mobility (AAM) and to evaluating the readiness of the ground-supporting energy infrastructure, e.g., electric grid and AAM portals. The flight energy consumption is described using the "energy per meter" (EPM) metric. We present a comparison study of influential machine learning techniques in predicting EPM using real-world flight test data. We presented new results of using the Decision Tree, Random Forest, and linear regression techniques, along with our previous results using the Recurrent Neural Network and Feed Forward Neural Network techniques. The comparison results show that the Linear Regression method outperforms other methods on the basis of the Mean Squared Error and error variance.

Machine Learning↗

NASA NTRS2017

Machine Learning Approaches to Increasing Value of Spaceflight Omics Databases

The number of spaceflight bioscience mission opportunities is too small to allow all relevant biological and environmental parameters to be experimentally identified. Simulated spaceflight experiments in ground-based facilities (GBFs), such as clinostats, are each suitable only for particular investigations -- a rotating-wall vessel may be 'simulated microgravity' for cell differentiation (hours), but not DNA repair (seconds) -- and introduce confounding stimuli, such as motor vibration and fluid shear effects. This uncertainty over which biological mechanisms respond to a given form of simulated space radiation or gravity, as well as its side effects, limits our ability to baseline spaceflight data and validate mission science. Machine learning techniques autonomously identify relevant and interdependent factors in a data set given the set of desired metrics to be evaluated: to automatically identify related studies, compare data from related studies, or determine linkages between types of data in the same study. System-of-systems (SoS) machine learning models have the ability to deal with both sparse and heterogeneous data, such as that provided by the small and diverse number of space biosciences flight missions; however, they require appropriate user-defined metrics for any given data set. Although machine learning in bioinformatics is rapidly expanding, the need to combine spaceflight/GBF mission parameters with omics data is unique. This work characterizes the basic requirements for implementing the SoS approach through the System Map (SM) technique, a composite of a dynamic Bayesian network and Gaussian mixture model, in real-world repositories such as the GeneLab Data System and Life Sciences Data Archive. The three primary steps are metadata management for experimental description using open-source ontologies, defining similarity and consistency metrics, and generating testing and validation data sets. Such approaches to spaceflight and GBF omics data may soon enable unique insight into which measured phenomena correlate to biological mechanisms that are truly affected by spaceflight conditions; which are most likely to be confounded by other variables; and which are insufficiently characterized, significantly increasing existing and future science return from ISS and spaceflight missions.

Gentry, Diana↗

DOE OSTI2025

Aging matrix visualizes complexity of battery aging across hundreds of cycling protocols

To reliably deploy lithium-ion batteries, a fundamental understanding of cycling aging behavior is critical. Battery aging consists of complex and highly coupled phenomena, making it challenging to develop a holistic interpretation. In this work, we generate a diverse battery cycling dataset with a broad range of degradation trajectories, consisting of 359 high energy density commercial Li(Ni,Co,Al)O 2 /graphite + SiO x cylindrical 21 700 cells cycled across 207 unique cycling protocols. We consolidate aging via 16 mechanistic state-of-health (SOH) metrics, including cell-level performance metrics, electrode-specific capacities/state-of-charges (SOCs), and aging trajectory metrics. We develop a framework using interpretable machine learning and explainable features to generate an aging matrix that visually deconvolutes the complex battery degradation behavior. This generalizable data-driven mechanistic framework simplifies the complex interplay between cycling conditions, degradation modes, and SOH, acting as a hypothesis-generation tool to aid battery users in identifying key degradation regimes for further study and experimentation.

25 ENERGY STORAGE↗

NASA NTRS2013

Aircraft Engine Gas Path Diagnostic Methods: Public Benchmarking Results

Recent technology reviews have identified the need for objective assessments of aircraft engine health management (EHM) technologies. To help address this issue, a gas path diagnostic benchmark problem has been created and made publicly available. This software tool, referred to as the Propulsion Diagnostic Method Evaluation Strategy (ProDiMES), has been constructed based on feedback provided by the aircraft EHM community. It provides a standard benchmark problem enabling users to develop, evaluate and compare diagnostic methods. This paper will present an overview of ProDiMES along with a description of four gas path diagnostic methods developed and applied to the problem. These methods, which include analytical and empirical diagnostic techniques, will be described and associated blind-test-case metric results will be presented and compared. Lessons learned along with recommendations for improving the public benchmarking processes will also be presented and discussed.

Simon, Donald L.↗

NASA NTRS2021

Exploration Mission Tasks: A Technical Manual

This technical manual is an abridgement of the Generalizable Skills and Knowledge for Exploration Missions (NASA/CR-2018-22045) report (Stuster et al., 2019), describing research conducted under Cooperative Agreement 80NSSC18K0042 for the Human Factors and Behavioral Performance Element, Human Research Program, located at the National Aeronautics and Space Administration’s (NASA) Johnson Space Center. The research identified tasks that will be conducted by human crew during an expedition to Mars, and the abilities, skills, and knowledge that will be required of crew members. The 3-year study uses research methods that were developed to analyze the work performed by a variety of civilian and military occupational specialties and is consistent with Human Factors methods. The work began by developing a comprehensive inventory of 1,125 tasks that are likely to be performed during the 12 phases of the first human expeditions to Mars, from launch to landing 30 months later. Sixty subject matter experts (SMEs) rated expedition tasks in terms of (likely) frequency of performance, difficulty to learn, and importance to mission success; a fourth metric (criticality), was derived by summing the mean ratings of the three dimensions. Seventy-two SMEs placed the physical, cognitive, and social abilities necessary to perform the tasks in order of importance for specialist domains identified by the task analysis. The research team then identified: 1) Abilities, skills, and knowledge that can be retained and generalized across tasks and 2) Implications for crew size and composition. Study results also led to recommendations concerning equipment, habitats, and procedures for exploration-class space missions. Note: The full-mission task inventory was developed during a comprehensive review of documentation and concepts of operations. It was understood by the study team that the tasks were based on currently available information, and that the tools, equipment, propulsion methods, and/or other aspects of actual human expeditions to Mars might be different from those described here, as a consequence of technological development and evolving Mars Design Reference Missions. The purpose and scope of this technical manual is to present the core, actionable information that resulted from this research. The abridged format is intended to address the needs of development and research teams to quickly access, discern, and use the information in the course of their exploration-related work.

Brandin Munson↗

DOE OSTI2025

Reconstruction of beam parameters and betatron radiation spectra measured with a Compton spectrometer

The photon flux resulting from high-energy electron beam interactions with high-field systems, such as those found in the upcoming FACET-II experiments at the SLAC National Accelerator Laboratory, yields deep insight into the electron beam’s underlying dynamics during the interaction. However, extracting this information is an intricate process. To demonstrate how to approach this challenge using modern methods, this paper utilizes simulated data that models plasma wakefield acceleration-derived betatron radiation in experiments to determine reliable methods of reconstructing key beam and beam-plasma interaction properties. For betatron radiation measurements, translating the observed 200⁢ keV to 30⁢ MeV photon double-differential energy-angle spectra obtained from an advanced Compton spectrometer requires testing multiple methods to optimize the pipeline from its response to incident electron beam information. The paper compares maximum likelihood estimation and machine learning to refine the translation of photon spectra into precise electron beam metrics, such as spot size, energy, and emittance, enhancing the understanding of beam behavior within these dense, high-field environments. We also introduce machine learning and the expected maximization algorithm to reconstruct the primary photon spectrum, employing a multilayer neural network for regression analysis of the energy and angle spectra. With appropriate modifications, the advanced methods reproduce relevant incident beam parameters with high accuracy, even for beam sizes in the <10 μ⁢m range. This capacity is critical to understanding intense beam propagation and its optimization in plasma.

Beam code development & simulation techniques↗

DOE OSTI2024

Underwater Target Detection Software Demonstration on the RivGen Turbine

This repository contains data and processing scripts necessary to train the object detection models utilized in the underwater target detection software demonstration on the RivGen turbine project and to produce performance metrics (precision, recall, mAP50, mAP50-95). - Contents - Data consist of "images" and "labels". Each image has an associated label, both share the same time string in its file name (e.g., 2024_05_25_09_01_57.98.jpg and 2024_05_25_09_01_57.98.txt). Time strings have the format %yyyy_%mm_%dd_%HH_%MM_%SS.%3f. Images and labels were curated from 2021 and 2024 smolt outmigration periods at the project site in Igiugig, AK. Images are monochrome 8-bit images of objects (smolt, debris, and other) passing through the field of view of the deployed cameras during various operational stages of the RivGen turbine. Labels are text files indicating the class and bounding polygon of each object in an image. The provided labels use the "YOLO" label format. - Requirements - Python3.8+ is required to install and run the train and validation script. The README.md provides instruction for installing the requirements from the requirements.py file. - Instructions - The "example_train.py" file ingests the provided data, trains a model, and produces model performance metrics at completion. NOTE: model performance metrics will vary from run to run as a consequence of the random selection of training and validation data.

16 TIDAL AND WAVE POWER↗

NASA NTRS2016

Synthetic Biologic Membrane

The International Space Station (ISS) is a test bed for the technologies that will be used to travel to Mars and beyond. The lessons learned from operating the ISS provide valuable direction to future research and technology development programs. One of the most critical and complicated subsystems on ISS is the life support system. The life support system keeps the crew alive by recycling both air and water. The ISS water recycling system has been operating since 2009 and one of the main lessons learned is that reliability is a key technology performance metric. In the long run reliability is a key cost driver and is a critical factor in insuring crew safety. For long duration missions such as the exploration of Mars, where resupply of spare parts from Earth is difficult if not impossible, reliability is even more important. This presentation will cover research into improving the reliability of ISS systems. It will discuss research into the development of a biomimetic membrane materials that provides self-regeneration capabilities for water recycling systems. It will also cover research into past failures of the ISS water recycling system caused by astronaut bone loss and the build-up of trace contaminates in the cabin.

Biology↗

DOE OSTI2025

Explainable artificial intelligence relates perovskite luminescence images to current-voltage metrics

As the demand for low-cost, high-efficiency solar energy technologies grows, metal halide perovskite (MHP) solar cells have emerged as a promising candidate for next-generation photovoltaics due to their high power conversion efficiencies. However, their poor durability and issues with manufacturing consistency remain significant barriers to commercialization. In this work, we develop deep learning models to support materials characterization and provide insight into features and processes influencing performance. The models are trained using transfer learning of a pretrained model to predict relevant current-voltage (IV) metrics based on different combinations of input electroluminescence (EL) and photoluminescence (PL) images of MHP devices. We examine which image types are most informative in accurately predicting different IV metrics. Additionally, we use explainable artificial intelligence (XAI) techniques to provide insights into specific spatial features in the devices that drive differences in performance. We find that stabilized luminescence images (e.g. those collected after biasing the devices for at least 1 min) are better for predicting metrics of open-circuit voltage (by PL) and short-circuit current (by PL with EL), but that predicting fill factor and overall power output may use the time-evolution of EL images. Based on attribution masks generated by integrated gradients for each device performance metric, we further suggest different loss mechanisms associated with categories of large and small spatial defects. Overall, this case study highlights the potential applicability of XAI methodology for streamlining MHP device analysis and accelerating detailed understanding of the relationships between spatial defects and impacts on performance.

14 SOLAR ENERGY↗

DOE OSTI2026

Data-driven Mori–Zwanzig modeling of Lagrangian particle dynamics in turbulent flows

The dynamics of Lagrangian particles in turbulence play a crucial role in mixing, transport, and dispersion in complex flows. Their trajectories exhibit highly nontrivial statistical behavior, motivating the development of surrogate models that can reproduce these trajectories without incurring the high computational cost of direct numerical simulations of the full Eulerian field. This task is particularly challenging because reduced-order models typically lack access to the full set of interactions with the underlying turbulent field. Novel data-driven machine learning techniques can be powerful in capturing and reproducing complex statistics of the reduced-order/surrogate dynamics. In this work, we show how one can learn a surrogate dynamical system that is able to evolve a turbulent Lagrangian trajectory in a way that is point-wise accurate for short-time predictions (with respect to Kolmogorov time) and stable and statistically accurate at long times. This approach is based on the Mori–Zwanzig formalism, which prescribes a mathematical decomposition of the full dynamical system into resolved dynamics that depend on the current state and the past history of a reduced set of observables, and the unresolved orthogonal dynamics due to unresolved degrees of freedom of the initial state. We show how by training this reduced order model on a point-wise error metric on short time-prediction, we are able to correctly learn the dynamics of Lagrangian turbulence, such that also the long-time statistical behavior is stably recovered at test time. This opens up a range of applications, for example, for the control of active Lagrangian agents in turbulence.

97 MATHEMATICS AND COMPUTING↗