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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2024

IMS Rapid Response 2024 Summary Report: A Machine Learning Potential for the Periodic Table

Stockpile stewardship and nuclear waste remediation are inherently chemically complex, involving practically the full diversity of the periodic table, but existing methods are too expensive or not functional for a large diversity of atom types. Overall, the field of machine learning interatomic potentials (MLIPs) has advanced dramatically in 2024 with large high-accuracy datasets existing for bulk, surface, and organic chemical systems and new online leaderboards for diverse chemistry. To participate in, and bring LANL interests into this ecosystem, here, we have built upon existing technologies created by LANL to create a framework capable of creating machine learning interatomic potentials (MLIPs) for over 90 atom types. Our results have created a massively diverse coordination complex training dataset more than 3 times the size of existing datasets, parallelized MLIP training over multiple GPUs, enabling the training of an MLIP spanning the periodic table at 20 times the speed of prior training on 32 GPUs. These advances are substantial towards creation on foundational MLIPs for LANL-specific application areas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Machine learning deciphers CO 2 sequestration and subsurface flowpaths from stream chemistry

Endmember mixing analysis (EMMA) is often used by hydrogeochemists to interpret the sources of stream solutes, but variations in stream concentrations and discharges remain difficult to explain. We discovered that machine learning can be used to highlight patterns in stream chemistry that reveal information about sources of solutes and subsurface groundwater flowpaths. The investigation has implications, in turn, for the balance of CO 2 in the atmosphere. For example, CO 2 -driven weathering of silicate minerals removes carbon from the atmosphere over ~106-year timescales. Weathering of another common mineral, pyrite, releases sulfuric acid that in turn causes dissolution of carbonates. In that process, however, CO 2 is released instead of sequestered from the atmosphere. Thus, understanding long-term global CO 2 sequestration by weathering requires quantification of CO 2 - versus H 2 SO 4 -driven reactions. Most researchers estimate such weathering fluxes from stream chemistry, but interpreting the reactant minerals and acids dissolved in streams has been fraught with difficulty. We apply a machine-learning technique to EMMA in three watersheds to determine the extent of mineral dissolution by each acid, without pre-defining the endmembers. The results show that the watersheds continuously or intermittently sequester CO 2 , but the extent of CO 2 drawdown is diminished in areas heavily affected by acid rain. Prior to applying the new algorithm, CO 2 drawdown was overestimated. The new technique, which elucidates the importance of different subsurface flowpaths and long-timescale changes in the watersheds, should have utility as a new EMMA for investigating water resources worldwide.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Sequence2Self: Self-supervised image sequence denoising of pixel-level spray breakup morphology

Optical imaging of fast and transient phenomena such as the turbulent breakup of liquid sprays exhibit low signal-to-noise ratios due to the limited illumination intensity relative to the short exposure time. Image denoising is required to facilitate physical studies over these data but is challenging due to the absence of clean ground-truths and the stringency of the denoising task (e.g., strong and complex noise, limited resolution, preserving physical fidelity), preventing supervised and existing un-/self-supervised deep learning methods. To this end, Sequence2Self (Seq2S) is proposed, an extension of Self2Self (S2S) to image sequences that leverages both the signal’s spatial and temporal correlation. Seq2S is demonstrated on time-resolved x-ray phase contrast imaging of liquid jet fuel sprays in a gas turbine combustor, which possesses all of challenges detailed above. Experiments are conducted across four fuels with different breakup morphology using various state-of-the-art methods. Overall, many of the methods failed and Seq2S was most successful: (1) Accurate spray structures were reconstructed with consistent evolution across frames void of artifacts. (2) The performance was robust, invariant to the hyperparameter choice. (3) Computational time is short and can be made eligible for real-time denoising. In particular, the images denoised by Seq2S showed spray droplet diameter distributions with near-zero Kullback–Leibler divergence (0.01 ± 0.01) to a cleaner reference, whereas the second best method yielded 0.06 ± 0.03. In conclusion, this suggests that Seq2S can be reliably used prior to subsequent quantitative spray analyses as it retains (if not, improves) the statistical physical properties of the data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Decoding the protein–ligand interactions using parallel graph neural networks

Abstract Protein–ligand interactions (PLIs) are essential for biochemical functionality and their identification is crucial for estimating biophysical properties for rational therapeutic design. Currently, experimental characterization of these properties is the most accurate method, however, this is very time-consuming and labor-intensive. A number of computational methods have been developed in this context but most of the existing PLI prediction heavily depends on 2D protein sequence data. Here, we present a novel parallel graph neural network (GNN) to integrate knowledge representation and reasoning for PLI prediction to perform deep learning guided by expert knowledge and informed by 3D structural data. We develop two distinct GNN architectures: $$\hbox {GNN}_{\mathrm{F}}$$ GNN F is the base implementation that employs distinct featurization to enhance domain-awareness, while $$\hbox {GNN}_{\mathrm{P}}$$ GNN P is a novel implementation that can predict with no prior knowledge of the intermolecular interactions. The comprehensive evaluation demonstrated that GNN can successfully capture the binary interactions between ligand and protein’s 3D structure with 0.979 test accuracy for $$\hbox {GNN}_{\mathrm{F}}$$ GNN F and 0.958 for $$\hbox {GNN}_{\mathrm{P}}$$ GNN P for predicting activity of a protein–ligand complex. These models are further adapted for regression tasks to predict experimental binding affinities and $$\hbox {pIC}_{\mathrm{50}}$$ pIC 50 crucial for compound’s potency and efficacy. We achieve a Pearson correlation coefficient of 0.66 and 0.65 on experimental affinity and 0.50 and 0.51 on $$\hbox {pIC}_{\mathrm{50}}$$ pIC 50 with $$\hbox {GNN}_{\mathrm{F}}$$ GNN F and $$\hbox {GNN}_{\mathrm{P}}$$ GNN P , respectively, outperforming similar 2D sequence based models. Our method can serve as an interpretable and explainable artificial intelligence (AI) tool for predicted activity, potency, and biophysical properties of lead candidates. To this end, we show the utility of $$\hbox {GNN}_{\mathrm{P}}$$ GNN P on SARS-Cov-2 protein targets by screening a large compound library and comparing the prediction with the experimentally measured data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Unified architecture for quantum lookup tables

Quantum access to arbitrary classical data encoded in unitary black-box oracles underlies interesting data-intensive quantum algorithms, such as machine learning or electronic structure simulation. The feasibility of these applications depends crucially on gate-efficient implementations of these oracles, which are commonly some reversible versions of the Boolean circuit for a classical lookup table. Here, we present a general parametrized architecture for quantum circuits implementing a lookup table that encompasses all prior work in realizing a continuum of optimal trade-offs between qubits, non-Clifford gates, and error resilience, up to logarithmic factors. Our architecture assumes only local 2D connectivity, yet recovers results, with the appropriate parameters, polylogarithmic error scaling. We also identify regimes, such as simultaneous sublinear scaling, in all parameters. These results enable tailoring implementations of the commonly used lookup table primitive to any given quantum device with constrained resources.

quantum circuits↗

DOE OSTI2020

Advanced User Interface Capabilities [Slides]

This tutorial will review the data plotting and geometry visualization capabilities in the Fulcrum user interface. This tutorial will help you become familiar with Fulcrum’s 2D plot, and 2D and 3D geometry visualization features. You will learn how to identify plottable data items, compose and export plot and plot data for SCALE plot formats (SDF, Ampx MG/CE, PLT, F71, PTP, SPF, ORIGEN Gamma data, etc.) and visualize, navigate, cut, hide, and export the geometry and spatial data (fission-, dose-map, etc.) overlays in 2D and 3D. No prior experience with SCALE is required. Attendees can follow along using 6.3.0-beta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Inductive predictions of hydrologic events using a Long Short-Term Memory network and the Soil and Water Assessment Tool

We present machine learning methods to predict hydrologic features such as streamflow and soil moisture from spatially and temporally varying hydrological and meteorological data. Here, we used a temporal reduction technique to reduce computation and memory requirements and trained a Long Short-Term Memory (LSTM) network to predict soil moisture and streamflow over multiple watersheds. We show LSTM networks can be trained in a fraction of the time required by complex process-based and attention-based models such as Soil and Water Assessment Tool (SWAT) and GeoMAN without sacrificing accuracy. We also demonstrate that outside data - sourced from a watershed other than the target - can be used to train LSTM to comparable or even superior prediction accuracy. The success of LSTM in such spatially-inductive settings shows hydrologic features can be predicted with minimal prior knowledge of the watershed in question. Finally, we make all methodologies of this work publicly available as an end-to-end software pipeline that facilitates rapid prototyping of hydrologic learners.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Machine learning analysis of RB-TnSeq fitness data predicts functional gene modules in Pseudomonas putida KT2440

ABSTRACT There is growing interest in engineering Pseudomonas putida KT2440 as a microbial chassis for the conversion of renewable and waste-based feedstocks, and metabolic engineering of P. putida relies on the understanding of the functional relationships between genes. In this work, independent component analysis (ICA) was applied to a compendium of existing fitness data from randomly barcoded transposon insertion sequencing (RB-TnSeq) of P. putida KT2440 grown in 179 unique experimental conditions. ICA identified 84 independent groups of genes, which we call fModules (“functional modules”), where gene members displayed shared functional influence in a specific cellular process. This machine learning-based approach both successfully recapitulated previously characterized functional relationships and established hitherto unknown associations between genes. Selected gene members from fModules for hydroxycinnamate metabolism and stress resistance, acetyl coenzyme A assimilation, and nitrogen metabolism were validated with engineered mutants of P. putida . Additionally, functional gene clusters from ICA of RB-TnSeq data sets were compared with regulatory gene clusters from prior ICA of RNAseq data sets to draw connections between gene regulation and function. Because ICA profiles the functional role of several distinct gene networks simultaneously, it can reduce the time required to annotate gene function relative to manual curation of RB-TnSeq data sets. IMPORTANCE This study demonstrates a rapid, automated approach for elucidating functional modules within complex genetic networks. While Pseudomonas putida randomly barcoded transposon insertion sequencing data were used as a proof of concept, this approach is applicable to any organism with existing functional genomics data sets and may serve as a useful tool for many valuable applications, such as guiding metabolic engineering efforts in other microbes or understanding functional relationships between virulence-associated genes in pathogenic microbes. Furthermore, this work demonstrates that comparison of data obtained from independent component analysis of transcriptomics and gene fitness datasets can elucidate regulatory-functional relationships between genes, which may have utility in a variety of applications, such as metabolic modeling, strain engineering, or identification of antimicrobial drug targets.

09 BIOMASS FUELS↗

DOE OSTI2022

The Power of Priors: Improved Enrichment Safeguards

International safeguards currently rely on material accountancy to verify that declared nuclear material is present and unmodified. Although effective, material accountancy for large bulk facilities can be expensive to implement due to the high precision instrumentation required to meet regulatory targets. Process monitoring has long been considered to improve material accountancy. However, effective integration of process monitoring has been met with mixed results. Given the large successes in other domains, machine learning may present a solution for process monitoring integration. Past work has shown that unsupervised approaches struggle due to measurement error. Although not studied in depth for a safeguards context, supervised approaches often have poor generalization for unseen classes of data (e.g., unseen material loss patterns). This work shows that engineered datasets, when used for training, can improve the generalization of supervised approaches. Further, the underlying models needed to generate these datasets need only accurately model certain high importance features.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Precursor Analysis Report: SQL Slammer Worm Infection of Davis-Besse Nuclear Power Plant 2003

The SQL Slammer Worm Infection of Davis-Besse Nuclear Power Plant 2003 Precursor Analysis Report leverages publicly available information about Davis-Besse’s 2003 cyber attack and catalogs anomalous observables for each technique employed in the attack. This analysis is based upon the methodology of the Cybersecurity for the Operational Technology Environment (CyOTE) program. On 25 January 2003, the SQL Slammer worm infected more than 90% of vulnerable hosts and crashed the internet in 10 to 15 minutes, making it one of the fastest spreading worms in history. SQL Slammer is a fileless, memory-resident worm that remotely exploits a stack-based buffer overflow vulnerability on local hosts to intensively scan and rapidly self-propagate across the internet. The worm infected approximately 300,000 unpatched hosts running Microsoft Structured Query Language (SQL) Server 2000 or Microsoft Desktop Engine (MSDE) 2000 with SQL Server Resolution Service. The SQL Slammer worm indirectly infected FirstEnergy’s Davis-Besse nuclear power plant by first infecting a consultant’s company network server and then propagating through an external misconfigured connection into Davis-Besse’s site network. The infection caused major network congestion, slow performance, data overloads, and the inability of local hosts to communicate with each other, which eventually caused a loss of availability and a loss of view when the Safety Parameter Display System (SPDS) and Plant Process Computer (PPC) crashed. At the time of the infection, the plant was already offline, the digital monitoring systems had redundant analog backups, and the plant control and safety functions were not affected, so there were no concerns of a safety breach. However, this incident resulted in many lessons learned and spawned important discussions about cybersecurity’s role in nuclear safety and electric power reliability regulation, policy, and guidance. Researchers and analysts identified 10 unique techniques utilized during the attack with a total of 640 observables using MITRE ATT&CK® for Industrial Control Systems. The CyOTE program assesses observables accompanying techniques used prior to the triggering event to identify opportunities to detect malicious activity. If observables accompanying the attack techniques are perceived and investigated prior to the triggering event, earlier comprehension of malicious activity can take place. Eight of the identified techniques used during Davis-Besse cyber attack were precursors to the triggering event. Analysis identified 596 observables associated with these precursor techniques, 428 of which were assessed to have an increased likelihood of being perceived in the 331 days preceding the triggering event. The response and comprehension time could have been reduced if the observables had been identified earlier. The information gathered in this report contributes to a library of observables tied to a repository of artifacts, data sources, and technique detection references for practitioners and developers to support the comprehension of indicators of attack. Asset owners and operators can use these products if they experience similar observables or to prepare for comparable scenarios.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Laser Wakefield Accelerator modelling with Variational Neural Networks

A machine learning model was created to predict the electron spectrum generated by a GeV-class laser wakefield accelerator. The model was constructed from variational convolutional neural networks, which mapped the results of secondary laser and plasma diagnostics to the generated electron spectrum. An ensemble of trained networks was used to predict the electron spectrum and to provide an estimation of the uncertainty of that prediction. It is anticipated that this approach will be useful for inferring the electron spectrum prior to undergoing any process that can alter or destroy the beam. In addition, the model provides insight into the scaling of electron beam properties due to stochastic fluctuations in the laser energy and plasma electron density.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Hierarchical Conceptual Model Event and Activity Domains for Forecasting State-Sponsored Civil Nuclear Power Activities

In FY20, the Savannah River National Laboratory and the Sanghani Center for Artificial Intelligence and Data Analytics (Virginia Tech) entered a collaboration funded by the Department of Energy’s Office of Defense Nuclear Nonproliferation Research and Development to develop a machine learning based modeling pipeline to extract proliferation events of interest from open data sources. The prototype modeling pipeline that was developed relies on the use of time dependent word embedding models to identify contextual shifts in key words and phrases that act as indicators of events of interest. The FY20- 21 efforts were focused on a narrow topical domain of forecasting “fissile core fabrication” at the Savannah River Site prior to its official announcement in 2018. In FY22, the research team was funded to continue development of the modeling pipeline by applying it to the problem of forecasting new, and/or significant changes to existing, civil nuclear power reactors around the world. In this effort, the development will focus on proving applicability to a broader topical domain and in data environments that may contain more sparse information, relative to the United States. In this report, the worldwide landscape of civil nuclear reactors is outlined, the timeline of interest is defined, and a hierarchical conceptual model is established to identify the activity domains of interest and the event domains of interest. This preliminary effort will guide the curation of a glossary of key terms for data acquisition, as well as the downstream modeling efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Efficient high-dimensional variational data assimilation with machine-learned reduced-order models

Abstract. Data assimilation (DA) in geophysical sciences remains the cornerstone of robust forecasts from numerical models. Indeed, DA plays a crucial role in the quality of numerical weather prediction and is a crucial building block that has allowed dramatic improvements in weather forecasting over the past few decades. DA is commonly framed in a variational setting, where one solves an optimization problem within a Bayesian formulation using raw model forecasts as a prior and observations as likelihood. This leads to a DA objective function that needs to be minimized, where the decision variables are the initial conditions specified to the model. In traditional DA, the forward model is numerically and computationally expensive. Here we replace the forward model with a low-dimensional, data-driven, and differentiable emulator. Consequently, gradients of our DA objective function with respect to the decision variables are obtained rapidly via automatic differentiation. We demonstrate our approach by performing an emulator-assisted DA forecast of geopotential height. Our results indicate that emulator-assisted DA is faster than traditional equation-based DA forecasts by 4 orders of magnitude, allowing computations to be performed on a workstation rather than a dedicated high-performance computer. In addition, we describe accuracy benefits of emulator-assisted DA when compared to simply using the emulator for forecasting (i.e., without DA). Our overall formulation is denoted AIEADA (Artificial Intelligence Emulator-Assisted Data Assimilation).

58 GEOSCIENCES↗

DOE OSTI2023

Domain-aware Control-oriented Neural Models for Autonomous Underwater Vehicles

Conventional physics-based modeling is a time-consuming bottleneck in control design for complex nonlinear systems like autonomous underwater vehicles (AUVs). In contrast, purely data-driven models, require a large number of observations and lack operational guarantees for safety-critical systems. Data-driven models leveraging available partially characterized dynamics have potential to provide reliable systems models in a typical data-limited scenario for high value complex systems, thereby avoiding months of expensive expert modeling time. In this work we explore this middle-ground between expert-modeled and pure data-driven modeling. We present control-oriented parametric models with varying levels of domain-awareness that exploit known system structure and prior physics knowledge to create constrained deep neural dynamical system models. We employ universal differential equations to construct data-driven blackbox and graybox representations of the AUV dynamics. In addition, we explore a hybrid formulation that explicitly models the residual error related to imperfect graybox models. We compare the prediction performance of the learned models for different distributions of initial conditions and control inputs to assess their suitability for control.

Shaw Cortez, Wenceslao E.↗

DOE OSTI2022

Gaussian processes meet NeuralODEs: a Bayesian framework for learning the dynamics of partially observed systems from scarce and noisy data

We present a machine learning framework (GP-NODE) for Bayesian model discovery from partial, noisy and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo sampling and Gaussian Process priors over the observed system states. This allows us to exploit temporal correlations in the observed data, and efficiently infer posterior distributions over plausible models with quantified uncertainty. The use of the Finnish Horseshoe as a sparsity-promoting prior for free model parameters also enables the discovery of parsimonious representations for the latent dynamics. A series of numerical studies is presented to demonstrate the effectiveness of the proposed GP-NODE method including predator–prey systems, systems biology and a 50-dimensional human motion dynamical system. This article is part of the theme issue ‘Data-driven prediction in dynamical systems’.

Science & Technology - Other Topics↗

DOE OSTI2026

Genesis Data Card Schema, Template and Supporting Tools

Genesis Data Cards provide a standardized template and schema for documenting scientific datasets in support of discovery, access, interoperability, reusability, governed use, and AI usability. This release of the Genesis Data Card repository includes a versioned Markdown template, a LinkML schema with generated Pydantic and JSON artifacts, schema documentation, and example completed data cards. Validation tooling is provided to ensure that completed data cards conform to the schema prior to submission. Accompanying documentation for the structured metadata is provided as a Field Reference Guide. The schema and accompanying template provided in this repository address the call for actionable context that enables humans and AI systems to find, access, interpret, cite, and reuse data, and, when appropriate, integrate it into AI and machine learning workflows. The data card is intended to serve as a common metadata artifact intended to support standardized, cross-program dataset documentation across Department of Energy (DOE)-aligned efforts, including but not limited to Genesis Mission-related implementations, the Office of Science, National Nuclear Security Administration (NNSA), and Advanced Simulation and Computing (ASC) data governance and stewardship initiatives.

data card↗

DOE OSTI2025

Confusion-Driven Machine Learning of Structural Phases of a Flexible, Magnetic Stockmayer Polymer

We use a semisupervised, neural-network-based machine learning technique, the confusion method, to investigate structural transitions in magnetic polymers, which we model as chains of magnetic colloidal nanoparticles characterized by dipole–dipole and Lennard-Jones interactions. As input for the neural network, we use the particle positions and magnetic dipole moments of equilibrium polymer configurations, which we generate via replica-exchange Wang–Landau simulations. We demonstrate that by measuring the classification accuracy of neural networks, we can effectively identify transition points between multiple structural phases without any prior knowledge of their existence or location. We corroborate our findings by investigating relevant conventional order parameters. Our study furthermore examines previously unexplored low-temperature regions of the phase diagram, where we find new structural transitions between highly ordered helicoidal polymer configurations.

36 MATERIALS SCIENCE↗