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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Predicting Reaction Products and Automating Reactive Trajectory Characterization in Molecular Simulations with Support Vector Machines

A machine learning-based methodology for the prediction of chemical reaction products, along with automated elucidation of mechanistic details via phase space analysis of reactive trajectories, is introduced using low-dimensional heuristic models and then applied to ab initio computer simulations of the photodissociation of acetaldehyde, an important chemical system in atmospheric chemistry. Our method is centered around training Support Vector Machines (SVMs) to identify optimal separatrices that delineate the regions of phase space that lead to different chemical reaction products. In contrast to the more common “black box” type machine learning methodologies for analyzing chemical simulation data, this SVM-based methodology allows for mechanistic insight to be gleaned from further analysis of the positioning of the phase space points used to train the SVM with respect to the separatrices. For example, a pair of phase space points that are in close proximity to each other but on opposite sides of a separatrix may be situated on opposite sides of a transition state, while phase space points occurring early in a simulation that are distant from a separatrix are likely to belong to trajectories that are highly biased toward the product state associated with the basin of attraction to which they belong. In addition to inferring mechanistic details about multiple-pathway chemical reactions, our method can also be used to increase reactive trajectory sampling efficiency in molecular simulations via rejection sampling, with trajectories leading to undesired product states being identified and terminated early in the simulation rather than being carried to completion.

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

Coupling flux balance analysis with reactive transport modeling through machine learning for rapid and stable simulation of microbial metabolic switching

Integrating genome-scale metabolic networks with reactive transport models (RTMs) provides a detailed description of the dynamic changes in microbial growth and metabolism. Despite promising demonstrations in the past, computational inefficiency has been pointed out as a critical issue to overcome because it requires repeated application of linear programming (LP) to obtain flux balance analysis (FBA) solutions in every time step and spatial grid. To address this challenge, we propose a new simulation method where we train and validate artificial neural networks (ANNs) using randomly sampled FBA solutions and incorporate the resulting surrogate FBA model (represented as algebraic equations) into RTMs as source/sink terms. We demonstrate the efficiency of our method via a case study of Shewanella oneidensis MR-1. During aerobic growth on lactate, S. oneidensis produces metabolic byproducts (such as pyruvate and acetate), which are subsequently consumed as alternative carbon sources when the preferred nutrients are depleted. To effectively simulate these complex dynamics, we used a cybernetic approach that models metabolic switches as the outcome of dynamic competition among multiple growth options. In both zero-dimensional batch and one-dimensional column configurations, the ANN-based surrogate models achieved substantial reduction of computational time by several orders of magnitude compared to the original LP-based FBA models. Moreover, the ANN models produced robust solutions without any special measures to prevent numerical instability. These developments significantly promote our ability to utilize genome-scale networks in complex, multi-physics, and multi-dimensional ecosystem modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Line Faults Classification Using Machine Learning on Three Phase Voltages Extracted from Large Dataset of PMU Measurements

An end-to-end supervised learning method is developed to classify transmission line faults in a twoyear field-recorded dataset that includes synchronized measurements of three-phase voltages recorded by 38 Phasor Measurement Units (PMU) sparsely located in in the US Western Grid interconnection. Statistical analysis is performed to extract features from this large dataset to train Support Vector Machine (SVM), Random Forest (RF), and eXtreme Gradient Boosting (XGBoost) classifiers initially. The training further leverages a simulated dataset from a synthetic grid with 12 PMUs to increase the number of faults of types infrequently seen in the field-recorded dataset. Training the classification models with the combined dataset resulted in a classification accuracy of 97.7%. This is a significant improvement over 89.7% to 92.5% accuracy obtained by relying on the field-recorded dataset alone.

47 OTHER INSTRUMENTATION↗
NASA NTRS1982

An analysis of airline landing flare data based on flight and training simulator measurements

Landings by experienced airline pilots transitioning to the DC-10, performed in flight and on a simulator, were analyzed and compared using a pilot-in-the-loop model of the landing maneuver. By solving for the effective feedback gains and pilot compensation which described landing technique, it was possible to discern fundamental differences in pilot behavior between the actual aircraft and the simulator. These differences were then used to infer simulator fidelity in terms of specific deficiencies and to quantify the effectiveness of training on the simulator as compared to training in flight. While training on the simulator, pilots exhibited larger effective lag in commanding the flare. The inability to compensate adequately for this lag was associated with hard or inconsistent landings. To some degree this deficiency was carried into flight, thus resulting in a slightly different and inferior landing technique than exhibited by pilots trained exclusively on the actual aircraft.

Heffley, R. K.↗
DOE OSTI2019

Cosmological Evidence Modelling: a new simulation-based approach to constrain cosmology on non-linear scales

Extracting accurate cosmological information from galaxy–galaxy and galaxy–matter correlation functions on non-linear scales (${\lesssim } 10 \, h^{-1}{\rm {Mpc}}$) requires cosmological simulations. Additionally, one has to marginalize over several nuisance parameters of the galaxy–halo connection. However, the computational cost of such simulations prohibits naive implementations of stochastic posterior sampling methods like Markov chain Monte Carlo (MCMC) that would require of order $\mathcal {O}(10^6)$ samples in cosmological parameter space. Several groups have proposed surrogate models as a solution: a so-called emulator is trained to reproduce observables for a limited number of realizations in parameter space. Afterwards, this emulator is used as a surrogate model in an MCMC analysis. In this work, we demonstrate a different method called Cosmological Evidence Modelling (CEM). First, for each simulation, we calculate the Bayesian evidence marginalized over the galaxy–halo connection by repeatedly populating the simulation with galaxies. We show that this Bayesian evidence is directly related to the posterior probability of cosmological parameters. Finally, we build a physically motivated model for how the evidence depends on cosmological parameters as sampled by the simulations. We demonstrate the feasibility of CEM by using simulations from the Aemulus simulation suite and forecasting cosmological constraints from BOSS CMASS measurements of redshift-space distortions. Our analysis includes exploration of how galaxy assembly bias affects cosmological inference. Overall, CEM has several potential advantages over the more common approach of emulating summary statistics, including the ability to easily marginalize over highly complex models of the galaxy–halo connection and greater accuracy, thereby reducing the number of simulations required.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Strong Gravitational Lens Is Worth a Thousand Dark Matter Halos: Inference on Small-scale Structure Using Sequential Methods

Strong gravitational lenses are a singular probe of the Universe’s small-scale structure—they are sensitive to the gravitational effects of low-mass (<10 10 M ⊙ ) halos even without a luminous counterpart. Recent strong-lensing analyses of dark matter structure rely on simulation-based inference (SBI). Modern SBI methods, which leverage neural networks as density estimators, have shown promise in extracting the halo-population signal. However, it is unclear whether the constraints from these models are limited by the methodology or the data. In this study, we introduce an accelerator-optimized simulation pipeline that can generate lens images with realistic subhalo populations in milliseconds. Leveraging this simulator, we identify the main limitation of our fiducial SBI analysis: training set size. We then adopt a sequential neural posterior estimation (SNPE) approach, allowing us to refine the training distribution to align with the observed data. Using only one-fifth as many mock Hubble Space Telescope images, SNPE matches the constraints on the low-mass halo population produced by our best nonsequential model. Our experiments suggest that an over 3 order-of-magnitude increase in training set size and GPU hours would be required to achieve an equivalent result without sequential methods. While the full potential of the existing lens sample remains to be explored, the notable improvement in constraining power enabled by our sequential approach highlights that current constraints are limited primarily by methodology and not the data itself. Moreover, our results emphasize the need to treat training set generation and model optimization as interconnected stages of any cosmological analysis using SBI.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2013

Robotics On-Board Trainer (ROBoT)

ROBoT is an on-orbit version of the ground-based Dynamics Skills Trainer (DST) that astronauts use for training on a frequent basis. This software consists of two primary software groups. The first series of components is responsible for displaying the graphical scenes. The remaining components are responsible for simulating the Mobile Servicing System (MSS), the Japanese Experiment Module Remote Manipulator System (JEMRMS), and the H-II Transfer Vehicle (HTV) Free Flyer Robotics Operations. The MSS simulation software includes: Robotic Workstation (RWS) simulation, a simulation of the Space Station Remote Manipulator System (SSRMS), a simulation of the ISS Command and Control System (CCS), and a portion of the Portable Computer System (PCS) software necessary for MSS operations. These components all run under the CentOS4.5 Linux operating system. The JEMRMS simulation software includes real-time, HIL, dynamics, manipulator multi-body dynamics, and a moving object contact model with Tricks discrete time scheduling. The JEMRMS DST will be used as a functional proficiency and skills trainer for flight crews. The HTV Free Flyer Robotics Operations simulation software adds a functional simulation of HTV vehicle controllers, sensors, and data to the MSS simulation software. These components are intended to support HTV ISS visiting vehicle analysis and training. The scene generation software will use DOUG (Dynamic On-orbit Ubiquitous Graphics) to render the graphical scenes. DOUG runs on a laptop running the CentOS4.5 Linux operating system. DOUG is an Open GL-based 3D computer graphics rendering package. It uses pre-built three-dimensional models of on-orbit ISS and space shuttle systems elements, and provides realtime views of various station and shuttle configurations.

Johnson, Genevieve↗
DOE OSTI2025

Kolmogorov-Arnold wavefunctions

Here, this work investigates Kolmogorov-Arnold network-based (KAN) wave-function Ansätz as viable representations for quantum Monte Carlo simulations. Through systematic analysis of one-dimensional model systems, we evaluate their computational efficiency and representational power against established methods. Our numerical experiments suggest some efficient training methods and we explore how the computational cost scales with desired precision, particle number, and system parameters. Roughly speaking, KANs seem to be 10 times cheaper computationally than other neural-network-based Ansätz . We also introduce a novel approach for handling strong short-range potentials—a persistent challenge for many numerical techniques—which generalizes efficiently to higher-dimensional, physically relevant systems with short-ranged strong potentials common in atomic and nuclear physics.

1-dimensional systems↗
NASA NTRSDate not supplied

Using Open Standards and NASA Open Source Simulation Tools to Model Artemis Base Camp Mission Timelines

The United States’ National Aeronautics and Space Administration (NASA) has announced that the Artemis Program will return humans to the Moon, establishing a persistent presence with the Artemis Base Camp (ABC), and extend human exploration to Mars. The NASA Exploration Systems Simulations (NExSyS) team at NASA’s Johnson Space Center is using internationally developed simulation interoperability standards and NASA open source simulation tools to support Artemis concept, analysis, designs, development, training, and ultimately operations. The NExSyS team has been tasked to support early ABC architecture and mission analysis using mission time lines developed by the crew operations mission planning team. The NExSyS team is developing a distributed simulation framework with initial Artemis element implementations to model the ABC mission timelines using the international simulation interoperability standard High Level Architecture (HLA), the Simulation Interoperability Standards Organization’s Space Reference Federation Object Model (SpaceFOM), the NASA open source Trick Simulation Environment, and another NASA open source interface package called TrickHLA. The ABC architecture is composed of a number of key surface elements and resources. Some examples of modeled elements (also known as entities) are landers, habitats, rovers, logistics carriers, and astronauts. Some examples of modeled transferable and consumable resources are power, water, oxygen, nitrogen, scientific samples, and food. These entities and resources are modeled in a collection of individual simulations called Federates. A coordinated collection of interoperable federates is called a Federation and when these federates are tied together in a coordinated simulation run, it is referred to as a Federation Execution. The federates communicate through HLA using data exchange formats defined by a collection of machine readable files called Federation Object Models (FOMs). These FOM files are based on extensions to the SpaceFOM. This enables the instantiation and sharing of objects and interactions between federates in the federation. These provide for entity and resource tracking, object transfer, and data collection. Federate interactions are used to trigger events and notify federates of entity or resource transfers. For the initial implementation, the constituent federates are Trick-based simulations that use TrickHLA to provide the required HLA-base interoperability. These Trick-based simulations provide the required modeling for the individual Artemis elements along with the associated element resources. These federates provide a means to explore traverses between surface elements and exploration sites as scheduled in a mission timeline and explore the affects traverse times have on the overall mission timeline. The mission time lines are modeled using a Trick input file event handling capabilities. Each timeline operation is handled as individual simulation events, and triggered based on previous event status, time of operation, and simulated task completions. In addition, the ABC Federation can be used to perform Monte Carlo analysis. The Monte Carlo tool can vary the inputs, timings, and malfunctions to show how various contingencies in the mission can affect the mission timeline.

Keaton Craig Dodd↗
DOE OSTI2024

Constraining Cosmology with Simulation-based inference and Optical Galaxy Cluster Abundance

We test the robustness of simulation-based inference (SBI) in the context of cosmological parameter estimation from galaxy cluster counts and masses in simulated optical datasets. We construct ``simulations'' using analytical models for the galaxy cluster halo mass function (HMF) and for the observed richness (number of observed member galaxies) to train and test the SBI method. We compare the SBI parameter posterior samples to those from an MCMC analysis that uses the same analytical models to construct predictions of the observed data vector. The two methods exhibit comparable performance, with reliable constraints derived for the primary cosmological parameters, ($\Omega_m$ and $\sigma_8$), and richness-mass relation parameters. We also perform out-of-domain tests with observables constructed from galaxy cluster-sized halos in the Quijote simulations. Again, the SBI and MCMC results have comparable posteriors, with similar uncertainties and biases. Unsurprisingly, upon evaluating the SBI method on thousands of simulated data vectors that span the parameter space, SBI exhibits worsened posterior calibration metrics in the out-of-domain application. We note that such calibration tests with MCMC is less computationally feasible and highlight the potential use of SBI to stress-test limitations of analytical models, such as in the use for constructing models for inference with MCMC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Emulating galaxy and peculiar velocity clustering on non-linear scales

We explore the potential of cross-correlating galaxies and peculiar velocities on non-linear scales to enhance cosmological constraints. Leveraging the ABACUSSUMMIT simulation suite and the halo occupation distribution (HOD) formalism, we trained emulator models to describe the non-linear clustering of galaxies and velocities in redshift space. Our analysis demonstrates that combining galaxy and peculiar velocity clustering provides tighter constraints on both HOD and cosmological parameters, particularly on σ8 and w0. We further applied our models to realistic mock catalogues, reproducing the expected density and peculiar velocity errors of type-Ia supernovae, Tully-Fisher and fundamental plane measurements for the combined ZTF and DESI measurements. While systematic biases arise in the HOD parameters, the cosmological constraints remain unbiased, yielding a 3.8% precision measurement on fσ 8 compared to 4.7% when using galaxy clustering alone. We demonstrate that while combining tracers with realistic velocity measurements still yields an improvement, the gains are diminished, highlighting the need for further efforts to reduce velocity measurement uncertainties and correct observational systematics on small scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Towards Redefining the Reproducibility in Quantum Computing: A Data Analysis Approach on NISQ Devices

Although the building of quantum computers has kept making rapid progress in recent years, noise is still the main challenge for any application to leverage the power of quantum computing. Existing works addressing noise in quantum devices proposed noise reduction when deploying a quantum algorithm to a specified quantum computer. The reproducibility issue of quantum algorithms has been raised since the noise levels vary on different quantum computers. Importantly, existing works largely ignore the fact that the noise of quantum devices varies as time goes by. Therefore, reproducing the results on the same hardware will even become a problem. We analyze the reproducibility of quantum machine learning (QML) algorithms based on daily model training and execution data collection. Our analysis shows a correlation between our QML models’ test accuracy and quantum computer hardware’s calibration features. We also demonstrate that noisy simulators for quantum computers are not a reliable tool for quantum machine learning applications.

Senapati, Priyabrata↗
DOE OSTI2023

Feature Interpretability

The feature interpretability code is a python module that interprets and analyzes neural networks trained on hydrodynamic simulation output in the form of numpy arrays. The code takes trained neural networks and extracts internal model states in the form of images. Additionally, tools for covariance analysis of network weights and predictions are provided. This code is built on the TensorFlow and PyTorch python libraries, and includes trained networks and example input data for demonstration purposes.

Callis, Skylar↗
DOE OSTI2025

The Importance of Being Adaptable: An Exploration of the Power and Limitations of Domain Adaptation for Simulation-Based Inference with Galaxy Clusters

The application of deep machine learning methods in astronomy has exploded in the last decade, with new models showing remarkably improved performance on benchmark tasks. Not nearly enough attention is given to understanding the models' robustness, especially when the test data are systematically different from the training data, or "out of domain." Domain shift poses a significant challenge for simulation-based inference, where models are trained on simulated data but applied to real observational data. In this paper, we explore domain shift and test domain adaptation methods for a specific scientific case: simulation-based inference for estimating galaxy cluster masses from X-ray profiles. We build datasets to mimic simulation-based inference: a training set from the Magneticum simulation, a scatter-augmented training set to capture uncertainties in scaling relations, and a test set derived from the IllustrisTNG simulation. We demonstrate that the Test Set is out of domain in subtle ways that would be difficult to detect without careful analysis. We apply three deep learning methods: a standard neural network (NN), a neural network trained on the scatter-augmented input catalogs, and a Deep Reconstruction-Regression Network (DRRN), a semi-supervised deep model engineered to address domain shift. Although the NN improves results by 17% in the Training Data, it performs 40% worse on the out-of-domain Test Set. Surprisingly, the Scatter-Augmented Neural Network (SANN) performs similarly. While the DRRN is successful in mapping the training and Test Data onto the same latent space, it consistently underperforms compared to a straightforward Yx scaling relation. These results serve as a warning that simulation-based inference must be handled with extreme care, as subtle differences between training simulations and observational data can lead to unforeseen biases creeping into the results.

Ntampaka, Michelle [Baltimore, Space Telescope Sci↗
NASA NTRS2016

Estimating the Rate of Occurrence of Renal Stones in Astronauts

Changes in urine chemistry, during and post flight, potentially increases the risk of renal stones in astronauts. Although much is known about the effects of space flight on urine chemistry, no inflight incidence of renal stones in US astronauts exists and the question "How much does this risk change with space flight?" remains difficult to accurately quantify. In this discussion, we tackle this question utilizing a combination of deterministic and probabilistic modeling that implements the physics behind free stone growth and agglomeration, speciation of urine chemistry and published observations of population renal stone incidences to estimate changes in the rate of renal stone presentation. The modeling process utilizes a Population Balance Equation based model developed in the companion IWS abstract by Kassemi et al. (2016) to evaluate the maximum growth and agglomeration potential from a specified set of urine chemistry values. Changes in renal stone occurrence rates are obtained from this model in a probabilistic simulation that interrogates the range of possible urine chemistries using Monte Carlo techniques. Subsequently, each randomly sampled urine chemistry undergoes speciation analysis using the well-established Joint Expert Speciation System (JESS) code to calculate critical values, such as ionic strength and relative supersaturation. The Kassemi model utilizes this information to predict the mean and maximum stone size. We close the assessment loop by using a transfer function that estimates the rate of stone formation from combining the relative supersaturation and both the mean and maximum free stone growth sizes. The transfer function is established by a simulation analysis which combines population stone formation rates and Poisson regression. Training this transfer function requires using the output of the aforementioned assessment steps with inputs from known non-stone-former and known stone-former urine chemistries. Established in a Monte Carlo system, the entire renal stone analysis model produces a probability distribution of the stone formation rate and an expected uncertainty in the estimate. The utility of this analysis will be demonstrated by showing the change in renal stone occurrence predicted by this method using urine chemistry distributions published in Whitson et al. 2009. A comparison to the model predictions to previous assessments of renal stone risk will be used to illustrate initial validation of the model.

gravitational physiology↗
DOE OSTI2016

A program to generate simulated radioxenon beta–gamma data for concentration verification and validation and training exercises

Abstract Several hundred simulated radioxenon beta-gamma data files were developed to assist in evaluating the performance and results from radioxenon concentration calculation analysis at the International Data Center (IDC) and other National Data Centers (NDC). PNNL developed a Beta-Gamma Simulator (BGSim) that incorporated GEANT-modeled data sets from radioxenon decay chains, as well as functionality to use nuclear detector-acquired data sets to create new beta-gamma spectra with varying amounts of background, 133Xe, 131mXe, 133mXe, 135Xe, and 222Rn and its decay products. The program has been implemented on a web-based applications platform and allows the user to create very specific data sets that incorporate most of the operational parameters for the current beta-gamma systems deployed in the International Monitoring System (IMS) and the On-site Inspection (OSI) equipment. After an initial beta-gamma simulations program was developed, additional uses began to be identified for the program output: training sets of two-dimensional spectra for data analysts at the IDC and other NDC, spectra for exercises such as the Integrated Field Exercise 2014 (IFE14) held in Jordan at the Dead Sea, and testing new analysis methods and algorithms

custom datasets↗
DOE OSTI2022

Translation and rotation equivariant normalizing flow (TRENF) for optimal cosmological analysis

ABSTRACT Our Universe is homogeneous and isotropic, and its perturbations obey translation and rotation symmetry. In this work, we develop translation and rotation equivariant normalizing flow (TRENF), a generative normalizing flow (NF) model which explicitly incorporates these symmetries, defining the data likelihood via a sequence of Fourier space-based convolutions and pixel-wise non-linear transforms. TRENF gives direct access to the high dimensional data likelihood p(x|y) as a function of the labels y, such as cosmological parameters. In contrast to traditional analyses based on summary statistics, the NF approach has no loss of information since it preserves the full dimensionality of the data. On Gaussian random fields, the TRENF likelihood agrees well with the analytical expression and saturates the Fisher information content in the labels y. On non-linear cosmological overdensity fields from N-body simulations, TRENF leads to significant improvements in constraining power over the standard power spectrum summary statistic. TRENF is also a generative model of the data, and we show that TRENF samples agree well with the N-body simulations it trained on, and that the inverse mapping of the data agrees well with a Gaussian white noise both visually and on various summary statistics: when this is perfectly achieved the resulting p(x|y) likelihood analysis becomes optimal. Finally, we develop a generalization of this model that can handle effects that break the symmetry of the data, such as the survey mask, which enables likelihood analysis on data without periodic boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗