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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Optimal transport for 𝑒/𝜋 0 particle classification in LArTPC neutrino experiments

The efficient classification of electromagnetic activity from 𝜋 0 and electrons remains an open problem in the reconstruction of neutrino interactions in liquid argon time projection chamber (LArTPC) detectors. We address this problem using the mathematical framework of optimal transport (OT), which has been successfully employed for event classification in other high energy physics contexts and is ideally suited to the high-resolution calorimetry of LArTPCs. Using a publicly available simulated dataset from the MicroBooNE Collaboration, we show that OT methods achieve state-of-the-art reconstruction performance in 𝑒/𝜋 0 classification. The success of this first application indicates the broader promise of OT methods for LArTPC-based neutrino experiments.

Neutrino detection↗
DOE OSTI2023

Foundations of machine learning for low-temperature plasmas: methods and case studies

Abstract Machine learning (ML) and artificial intelligence have proven to be an invaluable tool in tackling a vast array of scientific, engineering, and societal problems. The main drivers behind the recent proliferation of ML in practically all aspects of science and technology can be attributed to: (a) improved data acquisition and inexpensive data storage; (b) exponential growth in computing power; and (c) availability of open-source software and resources that have made the use of state-of-the-art ML algorithms widely accessible. The impact of ML on the field of low-temperature plasmas (LTPs) could be particularly significant in the emerging applications that involve plasma treatment of complex interfaces in areas ranging from the manufacture of microelectronics and processing of quantum materials, to the LTP-driven electrification of the chemical industry, and to medicine and biotechnology. This is primarily due to the complex and poorly-understood nature of the plasma-surface interactions in these applications that pose unique challenges to the modeling, diagnostics, and predictive control of LTPs. As the use of ML is becoming more prevalent, it is increasingly paramount for the LTP community to be able to critically analyze and assess the concepts and techniques behind data-driven approaches. To this end, the goal of this paper is to provide a tutorial overview of some of the widely-used ML methods that can be useful, amongst others, for discovering and correlating patterns in the data that may be otherwise impractical to decipher by human intuition alone, for learning multivariable nonlinear data-driven prediction models that are capable of describing the complex behavior of plasma interacting with interfaces, and for guiding the design of experiments to explore the parameter space of plasma-assisted processes in a systematic and resource-efficient manner. We illustrate the utility of various supervised, unsupervised and active learning methods using LTP datasets consisting of commonly-available, information-rich measurements (e.g. optical emission spectra, current–voltage characteristics, scanning electron microscope images, infrared surface temperature measurements, Fourier transform infrared spectra). All the ML demonstrations presented in this paper are carried out using open-source software; the datasets and codes are made publicly available. The FAIR guiding principles for scientific data management and stewardship can accelerate the adoption and development of ML in the LTP community.

Physics↗
NASA NTRSDate not supplied

CyanoSCape: Freshwater Phytoplankton and Floating Aquatic Vegetation Biodiversity

In Southern Africa, the impacts of anthropogenic activities on biodiversity and ecosystem services are exacerbated by the climate crisis. Rapid land use change and the lack of emphasis on environmentally sustainable agricultural practices has hindered hydrological processes and compromised riverine and aquatic ecosystems. This poses obvious risks to natural/indigenous aquatic biodiversity and long-term ecosystem sustainability. Phytoplankton serve as the foundation of the freshwater food web with zooplankton as consumers, which feed fish, invertebrates, and so on up the food chain that comprises the biodiversity of the freshwater system that serves as habitat for biodiversity as well. The diversity of phytoplankton (microscopic organisms) includes photosynthesizing bacteria (cyanobacteria), plant-like diatoms, dinoflagellates, and green algae. Nutrient run-off from agricultural fertilizers and urban overflows, warm temperatures, abundant light availability and compromised hydrological systems provide an ideal environment for cyanobacteria to flourish. Increased prevalence of cyanobacteria, due to both natural and anthropogenic causes, can incur significant effects on the biodiversity of the overall phytoplankton assemblage. These bloom forming algae can significantly outcompete other phytoplankton classes in warmer and eutrophic waters where they are quick to dominate the freshwater system. Eutrophication and toxic cyanobacteria blooms (cyanoHABs) in the inland waters of the Greater Cape Floristic Region (GCFR) incur significant effects on the biodiversity of the overall phytoplankton assemblage and provide a favorable environment forthe overgrowth of floating aquatic vegetation (FAV), which is often invasive and associated with reduced aquatic biodiversity. The algal biodiversity of the GCFR’s freshwater systems is not well characterized. Hyperspectral optical observations are expected to facilitate the improvement of current phytoplankton functional type retrievals significantly, as the sensitivity is sufficient that the distinctive, fine spectral features of different phytoplankton groups can be detected. This will enable testing emerging algorithms and inform the development of new algorithms for use with upcoming hyperspectral satellite missions in this decade. Innovations in optical sensor sensitivity and next generation machine learning capabilities considerably enhance the potential for accurate and rapid detection of phytoplankton, namely the presence, extent, and diversity of cyanobacteria present in cyanoHABs and additionally, invasive FAV. Upcoming hyperspectral satellite missions such as NASA’s Surface Biology and Geology (SBG), Plankton, Aerosol, Cloud, ocean Ecosystem (PACE), and the European Space Agency’s Copernicus Hyperspectral Imaging Mission (CHIME) will provide imagery with unprecedented spectral and spatial resolution which will further enable the discovery of linkages between the seasonality and dynamics of HABs and FAV. The overarching goal of this project is to utilize hyperspectral data, with recently developed and next-generation algorithms, to determine the biodiversity of freshwater systems phytoplankton assemblage with emphasis on genus level distinction, as well as monitor the prevalence and diversity of FAV.

CyanoSCape↗
DOE OSTI2026

Sequence-based generative AI design of versatile tryptophan synthases

Enzymes are powerful and sustainable catalysts, but their widespread application is limited by the difficulty of identifying functional starting points for optimization, creating a major bottleneck in early- stage biocatalyst discovery. Designing libraries of such starting enzymes remains particularly challenging. Here, we use the GenSLM protein language model to generate novel β-subunit of tryptophan synthase (TrpB) enzymes that express in Escherichia coli and are both stable and catalytically active. Many generated TrpBs also display significant substrate promiscuity, outperforming their natural counterparts on non-native substrates. Some even surpass laboratory-evolved TrpBs. Comparison of the most-active and most-promiscuous generated TrpB to its closest natural homolog confirms that the enhanced versatility is absent from the natural enzyme, highlighting the creative potential of generative models. These results demonstrate that the generated TrpBs not only preserve natural structure and function but also acquire non-natural properties, establishing generative models as powerful tools for biocatalyst discovery and engineering.

biocatalysis↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2018

NASA Pilot-Engaged Expert Response Using IBM Watson Technology: Prototype Evaluation of Knowledge Retrieval System

NASA Langley Research Center and IBM have been investigating the use of IBM Watson technology in aerospace research and development. One application of Watson technology is the Pilot-Engaged Expert Response (PEER) use case. The PEER system is envisioned as an in-cockpit advisor that will act as a source of situationally-relevant information for pilots and other flight crew members to assist in decision making about real-time events and situations that arise in the course of aircraft operations. PEER will make available vast stores of knowledge and information quickly and directly, putting important informational resources where they are needed most. IBM has worked with NASA to develop an architecture and articulate a roadmap for the development of the PEER system. That vision is built around Watson Discovery Advisor (WDA) software solution, derived from IBM's Jeopardy!-winning automatic question answering system. PEER makes use of WDA's sophisticated question-answering capabilities as its core, adding important User Interface components and other customizations for the cockpit environment, including communication with flight systems and other external data sources. The development plan for PEER includes four development stages, with the current project constituting the first phase. In this project, a prototype instance of PEER was successfully adapted to the aviation domain, enabling users to ask questions about aviation topics and receive useful and accurate answers to these questions. Major tasks accomplished include the development of procedures for domain adaptation through automatic lexicon extraction from domain glossaries; generation of question-answer training data which was used to train the system; and assessment of the effectiveness of domain adaptation, which showed a dramatic improvement in the ability of the PEER system to answer domain-relevant questions. In addition, the vision for the PEER system was pushed forward by the articulation of a plan for the automatic enhancement of question-answering with contextual information. This initial phase focused on two main goals: 1) the targeted domain adaptation of the underlying WDA system to the aviation domain; and, 2) the design of the software systems needed to leverage flight-contextual data. Domain adaptation of the WDA system proceeds via three main activities: Domain data ingestion, lexical customization and model training. A textual corpus consisting of 1,147 individual documents with more than 7.5 million words of text was ingested into the system and this served as the basis of all further development. A domain lexicon of over 3,500 aviation-domain terms was semi-automatically generated from domain documents and used to train the system. In addition, a set of over 500 question-answer (QA) pairs relevant to the PEER use case was developed; these were used to train and assess the system. These important first steps established the basis for the PEER system. In addition, steps were taken towards the integration of the PEER system into the cockpit environment with the development of a functional design for the Contextual Data Augmentation (CDA) subsystem. This subsystem brings to bear contextual data to improve system responses. It has three main submodules: the Contextual Data Collection module, the Contextual Data Selection module, and the Contextual QA Augmentation module. These modules form a processing pipeline that addresses the problems associated with automatically integrating information from external resources into the knowledge-retrieval mechanism.

Machine learning↗
DOE OSTI2021

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Basement Fault Activation before Larger Earthquakes in Oklahoma and Kansas

Oklahoma and Kansas experienced unprecedented seismic activity over the past decade due to earthquakes associated with unconventional hydrocarbon development. The modest natural seismicity and incomplete knowledge of the fault network in the region made it difficult to anticipate the locations of earthquakes with larger magnitudes (M w ≥ 4). Here, we show that monitoring of microearthquakes at regional scale using a pretrained neural phase picker and an earthquake relocation algorithm can illuminate unknown fault structures, and deliver information that can be synthesized for earthquake forecasting. We found that 80% of the larger earthquakes that occurred in the past decade could have been anticipated based on the spatial extent of the seismicity clusters that were formed before these earthquakes occurred. We also found that once a seismicity cluster with a length scale enough to host a larger earthquake was formed, there was a ~5% chance that it would host one or more larger earthquakes within a year. This probability is nearly an order of magnitude higher than one based on Gutenberg–Richter statistics and preceding seismicity. Applying our approach in practice can provide critical information on seismic hazards for risk management and regulatory decision making.

58 GEOSCIENCES↗
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 OSTI2024

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗
DOE OSTI2023

Hybrid interatomic potential for Sn

To design materials for extreme applications, it is important to understand and predict phase transitions and their influence on material properties under high pressures and temperatures. Atomistic modeling can be a useful tool to assess these behaviors. However, this can be difficult due to the lack of fidelity of the interatomic potentials in reproducing this high pressure and temperature extreme behavior. Here, in this work, a hybrid EAM-R—which is the combination of embedded atom method (EAM) and rapid artificial neural network potential—for Tin (Sn) is described which is capable of accurately modeling the complex sequence of phase transitions between different metallic polymorphs as a function of pressure. This hybrid approach ensures that a basic empirical potential like EAM is used as a lower energy bound. By using the final activation function, the neural network contribution to energy must be positive, assuring stability over the whole configuration space. This implementation has the capacity to reproduce density functional theory results at 6 orders of magnitude slower than a pair potential for molecular dynamics simulation, including elastic and plastic characteristics and relative energies of each phase. Using calculations of the Gibbs free energy, it is demonstrated that the potential precisely predicts the experimentally observed phase changes at temperatures and pressures across the whole phase diagram. At 10.2 GPa, the present potential predicts a first-order phase transition between body-centered tetragonal (BCT) β-Sn and another polymorph of BCT-Sn. This structure transforms into body-centered cubic near the experimentally reported value at 33 GPa. Thus, the Sn potential developed in this paper can be used to study complex deformation mechanisms under extreme conditions of high pressure and strain rates unlike existing potentials. Moreover, the framework developed in this paper can be extended for different material systems with complex phase diagrams.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Achieving Accuracy Requirements for Forest Biomass Mapping: A Data Fusion Method for Estimating Forest Biomass and LiDAR Sampling Error with Spaceborne Data

The synergistic use of active and passive remote sensing (i.e., data fusion) demonstrates the ability of spaceborne light detection and ranging (LiDAR), synthetic aperture radar (SAR) and multispectral imagery for achieving the accuracy requirements of a global forest biomass mapping mission. This data fusion approach also provides a means to extend 3D information from discrete spaceborne LiDAR measurements of forest structure across scales much larger than that of the LiDAR footprint. For estimating biomass, these measurements mix a number of errors including those associated with LiDAR footprint sampling over regional - global extents. A general framework for mapping above ground live forest biomass (AGB) with a data fusion approach is presented and verified using data from NASA field campaigns near Howland, ME, USA, to assess AGB and LiDAR sampling errors across a regionally representative landscape. We combined SAR and Landsat-derived optical (passive optical) image data to identify forest patches, and used image and simulated spaceborne LiDAR data to compute AGB and estimate LiDAR sampling error for forest patches and 100m, 250m, 500m, and 1km grid cells. Forest patches were delineated with Landsat-derived data and airborne SAR imagery, and simulated spaceborne LiDAR (SSL) data were derived from orbit and cloud cover simulations and airborne data from NASA's Laser Vegetation Imaging Sensor (L VIS). At both the patch and grid scales, we evaluated differences in AGB estimation and sampling error from the combined use of LiDAR with both SAR and passive optical and with either SAR or passive optical alone. This data fusion approach demonstrates that incorporating forest patches into the AGB mapping framework can provide sub-grid forest information for coarser grid-level AGB reporting, and that combining simulated spaceborne LiDAR with SAR and passive optical data are most useful for estimating AGB when measurements from LiDAR are limited because they minimized forest AGB sampling errors by 15 - 38%. Furthermore, spaceborne global scale accuracy requirements were achieved. At least 80% of the grid cells at 100m, 250m, 500m, and 1km grid levels met AGB density accuracy requirements using a combination of passive optical and SAR along with machine learning methods to predict vegetation structure metrics for forested areas without LiDAR samples. Finally, using either passive optical or SAR, accuracy requirements were met at the 500m and 250m grid level, respectively.

Montesano, P. M.↗
DOE OSTI2026

Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics

Chemical processes at metal oxide−water interfaces are of central importance in geochemistry, biology, and energy technologies. A better understanding of these processes would allow us to make a significant step toward optimizing and controlling them, which could in turn lead to broader impacts. Computational modeling is indispensable to accomplishing this task because complexity and disorder often make it difficult to extract atomistic information from experiments. Balancing computational cost and accuracy, simulation schemes based on efficient machine learning representations of the potential energy surface (PES) predicted by ab initio calculations have become increasingly popular over the past decade. In particular, several studies have demonstrated the ability of machine learning models to accurately reproduce the complex ab initio PESs of aqueous oxide interfaces, allowing simulations of systems and processes that are not accessible with ab initio methods. In this Account, we review our recent efforts to understand adsorption processes and reactions at aqueous oxide interfaces using deep potential molecular dynamics (DPMD), a simulation scheme employing deep neural networks (DNNs), which has proven to be quite successful in accurately describing many different systems in the condensed phase. After summarizing the DPMD methodology, we first review our work on the acid−base chemistry of oxide surfaces in contact with water, a fundamental characteristic that controls proton transfer and surface charge at the interface. We focus on the aqueous interface of rutile IrO 2 , an oxide material thus far considered the best catalyst for the oxygen evolution reaction (OER). We show that this interface is characterized by a large fraction of dissociated water and a strong Brønsted acidity of the surface sites, in good agreement with the experimentally measured value of the point of zero proton charge. In our second example, we investigate how the adsorption of organic species from ambient air or water affects the structure and wettability of the aqueous interfaces of TiO 2 , a prototypical photocatalytic material. This is a question that is relevant to understanding the UV-induced hydrophilicity of TiO 2 surfaces, a property at the basis of self-cleaning windows and related applications. Specifically focusing on formic and acetic acids, the two most common atmospheric organic acids, our simulations reveal that these acids control the wettability of TiO 2 largely through acid−base chemistry at the interface rather than chemisorption on the oxide surface, a finding that could help improve the design of self-cleaning surfaces and photocatalytic devices. Finally, we review our recent study of methanol at TiO 2 −water interfaces, a system whose interest is largely motivated by the role of methanol in enhancing photocatalytic hydrogen evolution on TiO 2 . Our simulations provide mechanistic insights into the coupled roles of the organic adsorbate and water at the TiO 2 interface, with implications for how methanol enhances the activity of H 2 evolution.

adsorption↗
DOE OSTI2024

Identifying Controlling Variables for Mercury Vapors in Alpha-4 at Y-12: Two Year Data Collection Update

Multiple sensor packages were deployed at Alpha-4 by SRNL, in collaboration with United Cleanup Oak Ridge LLC (UCOR), to monitor mercury vapor concentrations and meteorological parameters. These sensors collected data, inside and outside of the legacy-use facility, for approximately two years. Though data gaps still exist, particularly in colder months, several controlling variables were identified that govern mercury vapor concentrations within Alpha-4. Temperature, barometric pressure gradients, humidity, and wind speed have been identified as controlling variables. A strong positive correlation was seen between mercury vapor concentrations and temperature which generally followed diurnal fluctuations. Temperatures below approximately 10 degrees Celsius did not show any spikes above the PEL, indicating more work can be performed at any time during the winter months – more data should be collected to confirm consistency in this finding. Additionally, spikes in mercury vapor concentrations above that of the permissible exposure limit (PEL; 100 µg/m 3 ) occurred primarily in late afternoon or evening/overnight hours (between 3 PM and 6 AM), which suggests D&D operations might be best scheduled during morning or daytime hours prior to the late afternoon. However, a limited number of spikes did occur outside of the identified window, although this may be attributed to disturbances in air flow and mercury vapor release from work activities performed inside of the Alpha-4 building. The analysis conducted allows for a strong predictive capability for estimating mercury vapor concentrations based upon accurate meteorological parameters. Still, additional data collection, particularly in the winter months, could help to strengthen the predictive power and validate the identified data trends. Further, increased temporal resolution could also help to better characterize the incipient stages of the increases and decreases in the mercury vapor concentration. Continued monitoring support by SRNL at Y-12 is underway at Alpha-4 to further close remaining data gaps and support deactivation and decommissioning work. Within a collaborative effort with UCOR, the SRNL team is collecting mercury vapor data to study the efficacy of a novel mercury suppressant, FerroBlack® which was recently deployed at Alpha-4. In addition, modifications to the current monitoring setup to increase measurement resolution is also being investigated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Anatomy of Continuous Mars SEIS and Pressure Data from Unsupervised Learning

The seismic noise recorded by the Interior Exploration using Seismic Investigations, Geodesy, and Heat Transport (InSight) seismometer (Seismic Experiment for Interior Structure [SEIS]) has a strong daily quasi-periodicity and numerous transient microevents, associated mostly with an active Martian environment with wind bursts, pressure drops, in addition to thermally induced lander and instrument cracks. That noise is far from the Earth’s microseismic noise. Quantifying the importance of nonstochasticity and identifying these microevents is mandatory for improving continuous data quality and noise analysis techniques, including autocorrelation. Cataloging these events has so far been made with specific algorithms and operator’s visual inspection. We investigate here the continuous data with an unsupervised deep-learning approach built on a deep scattering network. This leads to the successful detection and clustering of these microevents as well as better determination of daily cycles associated with changes in the intensity and color of the background noise. We first provide a description of our approach, and then present the learned clusters followed by a study of their origin and associated physical phenomena. We show that the clustering is robust over several Martian days, showing distinct types of glitches that repeat at a rate of several tens per sol with stable time differences. We show that the clustering and detection efficiency for pressure drops and glitches is comparable to or better than manual or targeted detection techniques proposed to date, noticeably with an unsupervised approach. Finally, here we discuss the origin of other clusters found, especially glitch sequences with stable time offsets that might generate artifacts in autocorrelation analyses. We conclude with presenting the potential of unsupervised learning for long-term space mission operations, in particular, for geophysical and environmental observatories.

58 GEOSCIENCES↗
DOE OSTI2025

The Power of Many: An Ensemble Approach to Spectral Similarity

Quantifying the similarity between two mass spectra─a known reference mass spectrum and an unidentified sample mass spectrum─is at the heart of compound identification workflows in gas chromatography–mass spectrometry (GC-MS). The reference spectrum most like the sample is assigned as its identification (provided some quantitative similarity threshold is met, e.g., 80%) and thus accurately measuring similarity is essential. Significant research has gone toward developing metrics for this purpose, each of which has attempted to improve upon existing methods by incorporating GC-MS-specific information (e.g., peak ratios or retention times) or adopting various statistical and algorithmic frameworks. While this active development has led to a plethora of similarity metrics with demonstrated value across different contexts, the unfortunate consequence has been confusion surrounding which metric should be used as a global standard. No such metric is currently accepted as the standard method because different metrics have demonstrated optimal performance in different contexts. In this work, we propose an ensemble approach to spectral similarity scoring that combines the collective information from across existing similarity metrics to form an improved, globally representative similarity metric as a step toward establishing a global standard method. In conclusion, the resulting ensemble metrics are evaluated on over 88,000 spectra of varying complexity and demonstrate improved abilities to accurately rank the correct reference spectrum as the top-matching candidate for a sample relative to the rankings generated by individual similarity scores.

Carbohydrates↗
DOE OSTI2024

Digitalization mapping and assessment process supporting ION strategic transformation activities

The existing fleet of commercial nuclear power plants (NPPs) are an important asset in the nation’s portfolio of electrical generating resources. Their continued safe and reliable operation are critical to providing a large source of carbon-free electricity to power the nation’s economy. The United States Department of Energy’s (DOE) Light Water Reactor Sustainability (LWRS) Program develops the scientific bases, methods, and tools, for the continued safe and economical operation of the nation's commercial NPPs. The Plant Modernization Pathway within LWRS Program focuses on providing guidance to industry on the full-scale implementation of modernization solutions for NPPs that significantly reduce the technical and financial risks associated with modernization. This research is focused on helping the nuclear industry understand how to digitize and digitalize their NPPs so that they can design their modernization solutions to be scalable, sustainable, and integrated both laterally and horizontally within their organization. That is, this research creates a digital transformation in NPPs by reshaping cultural mindsets and by identifying business efficiencies. In partnership with industry, and using four previously established guiding principles for digitalization, this research supported NPP modernization through assessing readiness for digitalization as a means to achieve integrated operations for nuclear. Specifically, this research created an assessment to review an entire organization’s work processes to gather information about the digitalization health of the plant. The assessment tools were administered to plant employees, and the results were used to develop a digitalization plan. The survey assessment identified the optimal candidate processes that would most benefit from a digitalization initiative which were revealed through analytical frameworks. One analysis calculated mean digitalization health indicator scores for all endorsed activities which allowed the researchers to rank and color code the results for easy identification. Individual health indicator scores are also provided, should our industry partner wish to understand these findings according to their own organizational priorities, business considerations and desired end-state. The results were also analyzed from the perspective that organizations are comprised of different types of innovators (e.g., generators, optimizers, conceptualizers, and implementers), which differentially affects the organization’s ability to comprehend and adapt to change (i.e., opportunities to innovate). Understanding the relative composition of innovator types at an NPP allows them to gather insights into the strengths and weaknesses they have in innovating how work is performed. For the utility that partnered with this research team, the results showed that implementers make up the largest portion of respondents and conceptualizers the smallest portion. Knowing the proportion of innovator types gave this organization insights on how they can effectively implement their innovation solutions. Additionally, the results were analyzed from a technical, economic, and risk perspective to identify and quantify work reduction opportunities (WROs). Recognizing that not all cost-saving opportunities are the same, a Technical, Economic and Risk Assessment (TERA) was performed to evaluate WROs to identify areas of greatest potential and lowest risk. The key results from TERA included a digitalization opportunity score for each activity, and a calculation of potential cost savings. These two outputs formed the bases for calculating a priority index and rank for the activities/processes assessed. From the prioritization calculations, TERA can then help the utility 1) decide what digitalization priorities to invest money in implementing and then 2) calculates how much should be invested in the digitalization initiatives selected to achieve cost savings and/or an acceptable return on investment. Last, onsite interviews revealed several inefficiencies in the standard work processes that occur cross-departmentally that are due to the absence of digitized and digitalized processes. Examples of these include time spent scanning paper documents and then uploading the documents electronically, obtaining signatures, and searching for desired information. This represents a digital but not digitalized process. Over 15 opportunities to improve work processes were identified through this multi-method digitalization assessment. The various analytical assessments used (e.g., TERA, digitalization health indicator scores), as well as discussions with the utility partner, corroborated that all the opportunities identified had a strong potential to make work processes more efficient and to improve overall performance of the NPP.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Explainable tokamak-agnostic forecasting of fusion plasma instability via megahertz turbulent fluctuations

Scientific applications of artificial intelligence (AI) often remain limited by device-specific training and unexplained “black-box” approaches, creating fundamental barriers to cross-system generalization. This challenge is critical for nuclear fusion, where future reactors will have limited operational data for AI training. Here, we demonstrate that our neural network, trained solely on megahertz-scale turbulence measurements from one machine (DIII-D), forecasts Type-I edge localized mode (ELM) onsets in a different tokamak (KSTAR) through zero-shot weight transfer following physics-consistent preprocessing without device-specific retraining. Through an explainable AI framework combining gradient-weighted class activation mapping with physics validation, we reveal that our network can internalize physics relationships governing the ELM instabilities rather than memorizing device-specific patterns. The network perceives spatiotemporal features that correlate consistently with independently calculated instability growth rates, magnetohydrodynamic stability limits, and pedestal structure dynamics. Statistical analyses of dimensionally-reduced saliency features reveal the identical triangular features between the saliency representations, instability growth rates, and prediction probability across tokamaks, providing evidence that our forecasting system can show tokamak-agnostic generalization. This work contributes to a foundation for explainable scientific AI systems, where cross-system developments are essential for transcending traditional domain-specific constraints.

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