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DOE OSTI2025

Deep learning model for fast, science-based forecasting of fluid migration along faults in geologic carbon storage scenarios

Effective long-term geologic storage depends on robust site selection and credible, science-based forecasting of subsurface behavior to ensure storage integrity. For this work, we develop a deep learning–based reduced-order model (ROM) to quantify potential carbon dioxide (CO₂) and brine migration through geological faults. The ROM combines a Transformer model for binary classification and a Stacked Ensemble for regression, trained on a comprehensive dataset generated from 1400 physics-based reservoir simulations. Key geologic and operational parameters—including fault geometry, reservoir structure, and injection conditions—were systematically varied to capture a wide range of fluid migration scenarios. The ROM accurately predicts the onset of migration, cumulative migration volumes of both CO₂ and brine, and associated migration rates, as compared to an independent set of validation simulations, while significantly reducing computational cost compared to traditional simulation methods. Model performance was evaluated across diverse fault configurations, revealing that shallow reservoir geometry and fault angle are among the most influential factors governing migration behavior. Sensitivity analysis using SHapley Additive exPlanations (SHAP) provided interpretability, revealing distinct patterns in how geological and operational features drive transient versus cumulative migration outcomes. The ROM’s ability to rapidly simulate fault migration scenarios enables efficient sensitivity analyses, scenario evaluations, and decision support for site selection and monitoring design. This approach enhances the safety, scalability, and long-term operational performance of geologic carbon storage (GCS) systems by providing a robust, interpretable tool for predicting subsurface fluid migration and assessing fault-related migration potential.

42 ENGINEERING↗

DOE OSTI2026

Learning genetic perturbation effects with variational causal inference

Advances in sequencing technologies have enhanced the understanding of gene regulation in cells. In particular, Perturb-seq has enabled high-resolution profiling of the transcriptomic response to genetic perturbations at the single-cell level. This understanding has implications in functional genomics and potentially for identifying therapeutic targets. Various computational models have been developed to predict perturbational effects. While deep learning models excel at interpolating observed perturbational data, they tend to overfit in the lack of enough data and may not generalize well to unseen perturbations. In contrast, mechanistic models, such as linear causal models based on gene regulatory networks, hold greater potential for extrapolation, as they encapsulate regulatory information that can predict responses to unseen perturbations. However, their application has been limited to small studies due to overly simplistic assumptions, making them less effective in handling noisy, large-scale single-cell data. We propose a hybrid approach that combines a mechanistic causal model with variational deep learning, termed Single Cell Causal Variational Autoencoder (SCCVAE). The mechanistic model employs a learned regulatory network to represent perturbational changes as shift interventions that propagate through the learned network. SCCVAE integrates this mechanistic causal model into a variational autoencoder, generating rich, comprehensive transcriptomic responses. Our results indicate that SCCVAE exhibits superior performance over current state-of-the-art baselines for extrapolating to predict unseen perturbational responses. Additionally, for the observed perturbations, the latent space learned by SCCVAE allows for the identification of functional perturbation modules and simulation of single-gene knockdown experiments of varying penetrance, presenting a robust tool for interpreting and interpolating perturbational responses at the single-cell level.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Molecular Vision - Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification

We are currently at risk of generating false conclusions based on limited methods to identify small molecules in biological systems and in chemical forensics. By definition, the chemical structures of novel small molecules have not been determined, let alone measured or synthesized. Currently, unambiguous structure determination of small molecules is constrained by the time and effort needed to isolate compounds and perform de novo structure elucidation using laboratory-based methods, significantly extending the time to inform mitigation strategies. To address this gap, we have developed a deep learning approach to directly map molecular structure to experimental signatures. We aim to unify measurement technologies employed in untargeted small molecule identification studies—such as infrared (IR) spectrometry, tandem mass spectrometry (MS/MS), ion mobility spectrometry-derived collision cross section (CCS)—through use of a multimodal, multitask deep learning architecture. Where existing methods require direct generation of information-rich spectra and/or properties, an inherently difficult task, we will simplify molecular signature-based identification by posing the problem as a recognition or retrieval task. The model is thus presented with relevant endpoints – structure and one or more molecular signatures – and need only determine whether they are semantically related. Thus, our approach offers the following advantages over existing techniques: (i) circumvents difficulties associated with direct generation of molecular signatures from structure and structure from signatures; (ii) incorporates multiple molecular signatures simultaneously, as available, to support identification; and (iii) enables rapid computation of structural embeddings toward broad coverage of known chemical space. Taken together, the approach removes the need to explicitly obtain or compute reference spectra, representing a powerful method for compound identification that requires only experimentally observed signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

The Study of Clusters of Galaxies and Large Scale Structures

The work on the ROSAT Deep Survey has been successfully completed. A number of interesting results have been established within this joint MPE, Cal Tech, JHU, ST Scl, ESO collaboration. First, a very large fraction, 70-80 percent, of the X-ray background has been directly resolved into point sources. We have derived a new log N-log S for X- ray sources and have measured a source density of 970 sources per square degree at a limiting flux level of 10(exp -15)/erg s sq cm (0.5-2.0 keV). Care was taken in these studies to accurately model and measure the effects of sources confusion. This was possible because of our observing strategy which included both deep PSPC and HRI observations. In the last year we initiated work in the design and development of the Next Generation Space Telescope.

Source record↗

NASA NTRS2017

Validation of a Low-Thrust Mission Design Tool Using Operational Navigation Software

Design of flight trajectories for missions employing solar electric propulsion requires a suitably high-fidelity design tool. In this work, the Evolutionary Mission Trajectory Generator (EMTG) is presented as a medium-high fidelity design tool that is suitable for mission proposals. EMTG is validated against the high-heritage deep-space navigation tool MIRAGE, demonstrating both the accuracy of EMTG's model and an operational mission design and navigation procedure using both tools. The validation is performed using a benchmark mission to the Jupiter Trojans.

Englander, Jacob A.↗

NASA NTRS2017

Validation of a Low-Thrust Mission Design Tool Using Operational Navigation Software

Englander, Jacob A.↗

NASA NTRSDate not supplied

Advancing Wildfire Monitoring with TEMPO and ML tools: Hourly Smoke and Fire‑Front Mapping and Near‑Surface NO₂ Predictions

Wildfires impose substantial impacts on communities and regions downwind of wildfire smoke. We present a TEMPO‑enabled workflow that generates value‑added Level‑3 smoke‑plume masks and fire‑front maps for large wildfires, such as 2024 Park Fire, using the self‑supervised deep learning system SIT‑FUSE, along with near‑surface NO₂ predictions produced by a foundation model (Microsoft Aurora). We conclude by outlining a roadmap for expanding these capabilities to additional Western U.S. wildfire events and for delivering actionable tools to stakeholders. This open-source, reproducible workflow provides a scalable framework for cross-agency wildfire monitoring to overcome traditional limitations in smoke-cloud discrimination and air-quality forecasting by incorporating TEMPO data and beyond.

Xiaohua Pan↗

DOE OSTI2026

From Detector Layout to Signal Analysis: Geometry Optimization and Neutron-Gamma Tagging in Plastic Scintillator Detectors

Neutrinos are elementary particles with many properties still unknown. Their masses so far have only upper and lower limits. Still, due to neutrino oscillations, it is clear that they are not massless, as stated by the Standard Model of Elementary Particles. Neutrinos are also present in the Universe in vast amounts, but they rarely interact with the surrounding matter. Their abundance makes them very interesting for many theories beyond the Standard Model, e.g., dark matter searches and CP symmetry violation in the leptonic sector, which could be (partially) responsible for the observed matter-antimatter asymmetry in today's Universe.\\ The Deep Underground Neutrino Experiment (DUNE) is a next-generation accelerator-based neutrino oscillation experiment that will study neutrinos with unprecedented precision and may answer many open questions. DUNE uses a powerful neutrino beam from Fermilab. It consists of a Near Detector (ND) complex to measure neutrinos before oscillat ion, and a Far Detector (FD) complex $1300\ \mathrm{km}$ away to measure them after oscillation. As part of the ND complex, measurements are also possible with different angles to the neutrino beam. This enables excellent control of systematic uncertainties of e.g., neutrino cross section measurements.\\ One detector in the near detector complex is The Muon Spectrometer (TMS), an extension of a Liquid Argon (LAr) detector that measures the charge and momentum of muons produced in neutrino interactions within the LAr. The design of this detector, which consists of alternating layers of steel and plastic scintillator bars, must be optimized for the expected muon energies.\\ In this thesis, a study of the optimal module orientation plan is presented, which is necessary for the physics performance of the near detector complex and, by extension, DUNE. As part of this study, the event reconstruction was also developed and improved. Simulated muons are then reconstructed, and the performan ce of different module orientation plans is tested.\\ As a second part, a study of neutron and gamma tagging using a Pulse Shape Discriminating (PSD) plastic scintillator is presented. The properties of this material allow particle differentiation based on the temporal distribution of emitted light. A novel approach to using the individual light signals was successfully tested using data from a small, local test setup.

Nehm, Asa [Mainz U.]↗

DOE OSTI2023

Natural Language Processing for Text Based Event Extraction: Identifying Events of Interest Related to Worldwide State-Sponsored Civil Nuclear Power

Beginning in FY20, SRNL was funded by the National Nuclear Security Administration’s Office of Defense Nuclear Non-Proliferation Research and Development to develop a prototype natural language processing/natural language understating machine learning-based modeling and analysis pipeline to extract and forecast events of interest from massive open data sources. The working hypothesis within the approach is that contextual shifts in key words and phrases act as indicators of events of interest over time. Therefore, by identifying points in time where contextual shifts occur, events of interest can be extracted along with explicit and implicit connections of entities and activities. The development of the preliminary prototype pipeline proved successful, meriting further testing of the pipeline on more broad topical domains and in a worldwide data environment. Therefore, SRNL, in collaboration with the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Tech, have continued development with a test case of identifying events of interest related to worldwide state-sponsored civil nuclear power in open data sources. In the first year of this follow-on effort, the team has curated domain-specific data corpuses using an automated scheme and applied the modeling and analysis pipeline. This robust, focused, and efficient approach consists of an ensemble of analyses applied to time dependent word embedding models that are trained on the data corpuses. In this report, the team has demonstrated the capability of the existing pipeline (as development has continued in parallel) by exploring several specific case-studies centered around Rosatom’s international activities regarding the planning, construction, operation, and/or shutdown of nuclear reactors. A basic timeline events has been generated by manually cataloging known “milestone” events that have occurred at reactors in Turkey, Finland, Hungary, and Egypt and compared with the output of the modeling pipeline. In this approach, the team has characterized the lead time using the prototype pipeline, as well as the ability to capture relevant information, which proved 100% successful. A deep dive example of the Akkuyu reactor (Turkey) is presented that shows the breadth of information that can be captured using the approach. In this case study, events were extracted pertaining to the planning/construction of Akkuyu including protests from the population, information campaigns in response to the protests, forged regulatory documents and lawsuits, budgetary/shareholder information, geopolitical tensions, and the various construction milestones. This has demonstrated the pipeline’s utility as a research aid or real-time event extraction tool, where summary-level information and detailed text extractions from millions of articles or Tweets across long time periods can be generated with significantly less effort than current techniques.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Knowledge-informed deep learning for hydrological model calibration: an application to Coal Creek Watershed in Colorado

Abstract. Deep learning (DL)-assisted inverse mapping has shown promise in hydrological model calibration by directly estimating parameters from observations. However, the increasing computational demand for running the state-of-the-art hydrological model limits sufficient ensemble runs for its calibration. In this work, we present a novel knowledge-informed deep learning method that can efficiently conduct the calibration using a few hundred realizations. The method involves two steps. First, we determine decisive model parameters from a complete parameter set based on the mutual information (MI) between model responses and each parameter computed by a limited number of realizations (∼50). Second, we perform more ensemble runs (e.g., several hundred) to generate the training sets for the inverse mapping, which selects informative model responses for estimating each parameter using MI-based parameter sensitivity. We applied this new DL-based method to calibrate a process-based integrated hydrological model, the Advanced Terrestrial Simulator (ATS), at Coal Creek Watershed, CO. The calibration is performed against observed stream discharge (Q) and remotely sensed evapotranspiration (ET) from the water year 2017 to 2019. Preliminary MI analysis on 50 realizations resulted in a down-selection of 7 out of 14 ATS model parameters. Then, we performed a complete MI analysis on 396 realizations and constructed the inverse mapping from informative responses to each of the selected parameters using a deep neural network. Compared with calibration using observations covering all time steps, the new inverse mapping improves parameter estimations, thus enhancing the performance of ATS forward model runs. The Nash–Sutcliffe efficiency (NSE) of streamflow predictions increases from 0.53 to 0.8 when calibrating against Q alone. Using ET observations, on the other hand, does not show much improvement on the performance of ATS modeling mainly due to both the uncertainty of the remotely sensed product and the insufficient coverage of the model ET ensemble in capturing the observation. By using observed Q only, we further performed a multiyear analysis and show that Q is best simulated (NSE > 0.8) by including in the calibration the dry-year flow dynamics that show more sensitivity to subsurface characteristics than the other wet years. Moreover, when continuing the forward runs till the end of 2021, the calibrated models show similar simulation performances during this evaluation period as the calibration period, demonstrating the ability of the estimated parameters in capturing climate sensitivity. Our success highlights the importance of leveraging data-driven knowledge in DL-assisted hydrological model calibration.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Particle-based fast jet simulation at the LHC with variational autoencoders

Abstract We study how to use deep variational autoencoders (VAEs) for a fast simulation of jets of particles at the Large Hadron Collider. We represent jets as a list of constituents, characterized by their momenta. Starting from a simulation of the jet before detector effects, we train a deep VAE to return the corresponding list of constituents after detection. Doing so, we bypass both the time-consuming detector simulation and the collision reconstruction steps of a traditional processing chain, speeding up significantly the events generation workflow. Through model optimization and hyperparameter tuning, we achieve state-of-the-art precision on the jet four-momentum, while providing an accurate description of the constituents momenta, and an inference time comparable to that of a rule-based fast simulation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRSDate not supplied

Increasing accessibility to deep learning-based analytics for space biology: pretrained models, transfer learning, and analytics platform development

Biological systems react in complex ways to the stressors of spaceflight, and the data capturing these relationships is concomitantly high-dimensional and complex. Deep learning and machine learning approaches are increasingly popular as an analytical approach for space biosciences, due to their ability to model complex relationships in complex data. However, such approaches often require large datasets and extensive computational resources. New approaches that minimize data sizes and computational power needed to leverage machine learning, and resources that make these approaches accessible, are needed to increase accessibility and adoption of machine learning in the space biosciences. Transfer learning, in which a pretrained model of broad utility is trained on a large dataset, and subsequently reused on downstream applications for which data is more limited, is one approach to minimizing data and computational intensity of deep learning applications. This transfer learning approach results in more performant models in high-dimensional, low-sample-size settings such as space biology, as compared to training models on limited data from scratch. This presentation will outline efforts to generate pretrained models for the space biology community, and highlight transfer learning applications modeling microbial antibiotic resistance during spaceflight. Finally, in order to increase accessibility of these models and tools, as well as others, for the broader space biology community, we present a modeling and analysis platform facilitating machine learning applications in space biology. This platform streamlines machine learning training and analysis in a notebook format, facilitates download and use of space biology data from the NASA GeneLab database, and can be utilized on NASA-hosted servers or downloaded and hosted locally. This effort, as part of the AI4LS (Artificial Intelligence for Life in Space) working group, will increase accessibility, feasibility, and performance of machine learning approaches for the space biology community.

Adrienne Hoarfrost↗

NASA NTRSDate not supplied

Toward The Development of Hailstorm Climatologies Derived From Reanalyses and Infared/Passive Microwave Satellite Imagers

Geostationary satellite imagers, such as those of the Geostationary Operational Environmental Satellite (GOES) and Meteosat series, provide both historical and near-real-time observations of cloud top patterns that are commonly associated with severe convection. Environmental conditions favorable for severe weather are thought to be represented well by reanalyses. Predicting exactly where convection and costly storm hazards like hail will occur using models or satellite imagery alone, however, is extremely challenging. The multivariate combination of satellite-observed cloud patterns with reanalysis environmental parameters, linked to United States Next Generation Weather Radar- (NEXRAD-) estimated Maximum Expected Size of Hail (MESH) using a deep neural network (DNN), enables estimation of potentially severe hail likelihood for any observed storm cell. These estimates are specifically designed to make hail likelihood distinctions based on satellite-indicated points of deep convection within environments favorable for storm development. We seek an approach that can be used to estimate climatological hailstorm frequency and risk throughout the historical satellite data record. This presentation demonstrates that statistical distributions of convective parameters from satellite and reanalysis show separation between non-severe/severe hailstorm classes for predictors including overshooting cloud top temperature and area characteristics, convective available potential energy, vertical wind shear, 500 hPa temperature, mid-level lapse rate, precipitable water, and convective inhibition. These complex, multivariate predictor relationships are exploited within a DNN to produce a hail likelihood metric with a critical success index of 0.504 and Heidke skill score of 0.403, which is exceptional among recent analogous hail studies. Furthermore, applications of the DNN to select case studies demonstrate good qualitative agreement between hail likelihood and MESH. These hail classifications are aggregated across an 11-year GOES-12/13 image database to derive a hail frequency and severity climatology, which denotes the Central Plains, the Midwest, and northwestern Mexico as being the most hail-prone regions within the domain studied. Opportunities for training and applying DNN-based hailstorm predictions to recently developed GOES-8/10/12/13/16 and Meteosat Second Generation convective storm detection and characterization climatologies over South America and South Africa, respectively, will also be presented.

Kristopher Bedka↗

NASA NTRSDate not supplied

Global Solar Activity Data Portal for Studying 3D Dynamics and Activity of the Sun

The main problems with understanding and predicting solar activity are tightly linked to limitations in describing the global evolution of the Sun from the deep interior to the corona. Because of the complexity of interactions in a wide range of dynamical, turbulent, and spatial scales and dramatic changes in thermodynamic and magnetic field conditions, only physics-based models can provide essential background to generate reliable solar activity forecasts. However, performing accurate model calibration and estimating uncertainties is often challenging due to the unavailability of a long time series of observations. To mitigate these limitations, we have developed the Global Solar Activity (GSA) Data Portal, which enables convenient access to a variety of modern and historical data. The portal supports a dynamic visualization for 1D time series (such as the sunspot number and solar irradiance) and quick-look visualization for 2D datasets (e.g., synoptic magnetograms, the solar internal rotation, and flows). The GSA portal includes a search engine that enables data retrieval from user-specified data sources and time intervals. In this presentation, we will discuss the current and upcoming capabilities of the data portal and its potential applications for space weather studies.

SMD↗

DOE OSTI2026

Marine Aerosol to Refinery Emissions: Transport and Evolution of CCN in the Houston Metropolitan Area and Their Impact on Cloud Formation

The Experiment of Sea Breeze Convection, Aerosols, Precipitation and Environment (ESCAPE) campaign aimed to untangle the impacts of contrasting aerosol sources on cloud microphysical properties within deep convective cells using airborne observations with the National Research Council Canada (NRC) Convair CV‐580 research aircraft. Horizontal and vertical gradients of aerosol number size distributions, total aerosol concentrations and cloud condensation nuclei (CCN) spectra were measured in the lower troposphere to quantify the impact of different aerosol sources on aerosol‐cloud interactions. This study focuses on a research flight dedicated to characterizing the aerosol and CCN properties in the Houston Metropolitan region and identifies five main categories of aerosols based on characteristics of aerosol number size distributions, their CCN properties and meteorological conditions. These categories encompassed more than two orders of magnitude differences in aerosol and CCN concentrations, yet their hygroscopic properties remained similar. Aerosol number size distributions and effective hygroscopicity parameters are used to generate continuous CCN spectra to represent the major aerosol types. The different CCN spectra are then incorporated into a 1‐D aerosol‐cloud parcel model using a large range of updrafts selected in the range of those observed during the ESCAPE campaign to assess the impact of the major aerosol sources in Houston on deep convective cloud microphysical properties.

aerosol-cloud interactions↗

DOE OSTI2016

Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations

In this work, we examine wet scavenging of soluble trace gases in storms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign. We conduct high-resolution simulations with the Weather Research and Forecasting model with Chemistry (WRF-Chem) of a severe storm in Oklahoma. The model represents well the storm location, size, and structure as compared with Next Generation Weather Radar reflectivity, and simulated CO transport is consistent with aircraft observations. Scavenging efficiencies (SEs) between inflow and outflow of soluble species are calculated from aircraft measurements and model simulations. Using a simple wet scavenging scheme, we simulate the SE of each soluble species within the error bars of the observations. The simulated SEs of all species except nitric acid (HNO 3 ) are highly sensitive to the values specified for the fractions retained in ice when cloud water freezes. To reproduce the observations, we must assume zero ice retention for formaldehyde (CH 2 O) and hydrogen peroxide (H 2 O 2 ) and complete retention for methyl hydrogen peroxide (CH 3 OOH) and sulfur dioxide (SO 2 ), likely to compensate for the lack of aqueous chemistry in the model. We then compare scavenging efficiencies among storms that formed in Alabama and northeast Colorado and the Oklahoma storm. Significant differences in SEs are seen among storms and species. More scavenging of HNO 3 and less removal of CH 3 OOH are seen in storms with higher maximum flash rates, an indication of more graupel mass. Graupel is associated with mixed-phase scavenging and lightning production of nitrogen oxides (NOx ), processes that may explain the observed differences in HNO 3 and CH 3 OOH scavenging.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Hierarchical modeling of molecular energies using a deep neural network

In this work, we introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical terms. These terms are generated from a neural network—a composition of many nonlinear transformations—acting on a representation of the molecule. HIP-NN achieves the state-of-the-art performance on a dataset of 131k ground state organic molecules and predicts energies with 0.26 kcal/mol mean absolute error. Finally, with minimal tuning, our model is also competitive on a dataset of molecular dynamics trajectories. In addition to enabling accurate energy predictions, the hierarchical structure of HIP-NN helps to identify regions of model uncertainty.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Subgrid Scale Modeling in Solar Convection Simulations using the ASH Code

The turbulent solar convection zone has remained one of the most challenging and important subjects in physics. Understanding the complex dynamics in the solar con- vection zone is crucial for gaining insight into the solar dynamo problem. Many solar observatories have generated revealing data with great details of large scale motions in the solar convection zone. For example, a strong di erential rotation is observed: the angular rotation is observed to be faster at the equator than near the poles not only near the solar surface, but also deep in the convection zone. On the other hand, due to the wide range of dynamical scales of turbulence in the solar convection zone, both theory and simulation have limited success. Thus, cutting edge solar models and numerical simulations of the solar convection zone have focused more narrowly on a few key features of the solar convection zone, such as the time-averaged di erential rotation. For example, Brun & Toomre (2002) report computational finding of differential rotation in an anelastic model for solar convection. A critical shortcoming in this model is that the viscous dissipation is based on application of mixing length theory to stellar dynamics with some ad hoc parameter tuning. The goal of our work is to implement the subgrid scale model developed at CTR into the solar simulation code and examine how the differential rotation will be a affected as a result. Specifically, we implement a Smagorinsky-Lilly subgrid scale model into the ASH (anelastic spherical harmonic) code developed over the years by various authors. This paper is organized as follows. In x2 we briefly formulate the anelastic system that describes the solar convection. In x3 we formulate the Smagorinsky-Lilly subgrid scale model for unstably stratifed convection. We then present some preliminary results in x4, where we also provide some conclusions and future directions.

Young, Y.-N.↗