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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Co-optimization of fuel properties, combustion system geometry, and injection strategy for conventional diesel fuel

Here, studies have shown that fuel properties can impact an engine’s operation in several ways, including ignition delay, sooting tendency, mixture formation, and combustion temperature. In mixing-controlled compression ignition (MCCI) engines, the fuel system design and piston bowl geometry significantly affect combustion performance and emissions. Based on current information, it is difficult to draw conclusions about fuel property effects and sensitivities. The central fuel hypothesis approach used in the US Department of Energy Co-Optima program has worked well for spark ignition fuels: identifying critical fuel property ranges is sufficient to screen fuel blends that are expected to maximize efficiency and reduce pollutant emissions. However, for MCCI-relevant fuels, the information gained from past studies is not sufficient to build such a merit function or to allow for performing a similar screening of fuel blends. It is hypothesized that a co-optimization of a fuel’s physical and chemical properties, combustion system geometry, and injection strategy could leverage synergies between the effects of the fuel properties and geometries, resulting in improved performance over state-of-the-art. A machine learning–assisted unconstrained global optimization algorithm was used to explore a design space comprising 23 independent variables. The results show that physical property effects were minimal even for large variations in fuel properties, and the only interaction effect that was observed was the effect of varied fuel density parameters on fuel/air mixture formation. Nevertheless, these interactions were not sufficient in magnitude to significantly affect optimization results. Therefore, analysis of the results suggests that fuel physical properties cannot be leveraged in a co-optimization context to increase engine efficiency.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Application of machine learning and artificial intelligence to extend EFIT equilibrium reconstruction

Recent progress in the application of machine learning (ML)/artificial intelligence (AI) algorithms to improve the Equilibrium Fitting (EFIT) code equilibrium reconstruction for fusion data analysis applications is presented. A device-independent portable core equilibrium solver capable of computing or reconstructing equilibrium for different tokamaks has been created to facilitate adaptation of ML/AI algorithms. A large EFIT database comprising of DIII-D magnetic, motional Stark effect, and kinetic reconstruction data has been generated for developments of EFIT model-order-reduction (MOR) surrogate models to reconstruct approximate equilibrium solutions. Furthermore, a neural-network MOR surrogate model has been successfully trained and tested using the magnetically reconstructed datasets with encouraging results. Other progress includes developments of a Gaussian process Bayesian framework that can adapt its many hyperparameters to improve processing of experimental input data and a 3D perturbed equilibrium database from toroidal full magnetohydrodynamic linear response modeling using the Magnetohydrodynamic Resistive Spectrum - Feedback (MARS-F) code for developments of 3D-MOR surrogate models.

Gaussian process↗
DOE OSTI2025

Explainable and Differentiable Reinforcement Learning for Multi-objective Optimization in Particle Accelerators

Operating particle accelerators involves optimizing multiple goals simultaneously, which can be challenging due to trade-offs among objectives. While evolutionary algorithms like the genetic algorithm (GA) have been used for various Multi-Objective Optimization (MOO) tasks, they are not inherently suited for complex control problems. This talk highlights two variations of Reinforcement Learning (RL) for concurrently optimizing heat load and trip rates at the Continuous Electron Beam Accelerator Facility (CEBAF). The problem involves strict constraints on individual states, actions, and overall energy requirements of the beam. First, this talk highlights how differentiability can be harnessed through a Deep Differentiable Reinforcement Learning (DDRL) approach to address MOO issues within particle accelerators. We examine the DDRL method alongside Model Free Reinforcement Learning (MFRL), GA, and Bayesian Optimization (BO). The performance of these methods is assessed by generating a Pareto-front for two objectives. Our findings indicate that DDRL excels in handling high-dimensional problems more effectively than MFRL, BO, and GA. Next, we will show integration of explainable physics-based constraints into RL algorithms to enhance trans- parency and trust in decision-making processes by enabling users to verify that agents adhere to established physical principles. This surrogate function can be modeled using neural networks or sparse dictionary mod- els. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment provided but the surrogate model. In addi- tion, we find that the introduction of a mathematical functional dictionary based surrogate model enables our reinforcement learning algorithms to reliably converge for difficult high-dimensional accelerator controls environments.

Rajput, Kishansingh [Thomas Jefferson National Acc↗
DOE OSTI2013

PHOTOMETRIC REDSHIFTS FOR QUASARS IN MULTI-BAND SURVEYS

The Multi Layer Perceptron with Quasi Newton Algorithm (MLPQNA) is a machine learning method that can be used to cope with regression and classification problems on complex and massive data sets. In this paper, we give a formal description of the method and present the results of its application to the evaluation of photometric redshifts for quasars. The data set used for the experiment was obtained by merging four different surveys (Sloan Digital Sky Survey, GALEX, UKIDSS, and WISE), thus covering a wide range of wavelengths from the UV to the mid-infrared. The method is able (1) to achieve a very high accuracy, (2) to drastically reduce the number of outliers and catastrophic objects, and (3) to discriminate among parameters (or features) on the basis of their significance, so that the number of features used for training and analysis can be optimized in order to reduce both the computational demands and the effects of degeneracy. The best experiment, which makes use of a selected combination of parameters drawn from the four surveys, leads, in terms of {Delta}z{sub norm} (i.e., (z{sub spec} - z{sub phot})/(1 + z{sub spec})), to an average of {Delta}z{sub norm} = 0.004, a standard deviation of {sigma} = 0.069, and a median absolute deviation, MAD = 0.02, over the whole redshift range (i.e., z{sub spec} {<=} 3.6), defined by the four-survey cross-matched spectroscopic sample. The fraction of catastrophic outliers, i.e., of objects with photo-z deviating more than 2{sigma} from the spectroscopic value, is <3%, leading to {sigma} = 0.035 after their removal, over the same redshift range. The method is made available to the community through the DAMEWARE Web application.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

RLMolLM: Reinforcement Learning-Enhanced Language Model Framework for Inverse Molecular Design

Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural constraints. This work presents RLMolLM, a reinforcement learning framework combining Proximal Policy Optimization (PPO) with genetic algorithms to address these limitations. Our approach optimizes multiple user-specified properties including quantitative estimates of drug-likeness (QED), synthetic accessibility (SA), and ADMET (absorption, distribution, metabolism, excretion, and toxicity) endpoints without requiring complete model retraining, while maintaining capability for scaffold-constrained generation where specific substructures must be preserved. We outperform state-of-the-art methods for molecular optimization, achieving best QED scores across GDB13, Moses, and Zinc datasets with up to 31% improvement over previous methods while maintaining excellent validity, uniqueness, and novelty metrics. For simultaneous multi-property optimization, our framework achieves substantial improvements in ADMET properties including 4.5-fold reduction in hERG toxicity and enhanced Caco-2 permeability compared to Moses dataset. Under structural constraints, the framework significantly improves molecular validity while preserving scaffolds and effectively optimizing properties. In conclusion, this versatile solution advances pharmaceutical and materials molecular design through effective integration of reinforcement learning and genetic algorithms with multi-property optimization and scaffold preservation.

Genetic algorithms↗
DOE OSTI2015

ERRATUM: “Automated Transient Identification in the Dark Energy Survey” (2015, AJ, 150, 82)

Here, we describe an algorithm for identifying point-source transients and moving objects on reference-subtracted optical images containing artifacts of processing and instrumentation. The algorithm makes use of the supervised machine learning technique known as Random Forest. We present results from its use in the Dark Energy Survey Supernova program (DES-SN), where it was trained using a sample of 898,963 signal and background events generated by the transient detection pipeline. After reprocessing the data collected during the first DES-SN observing season (2013 September through 2014 February) using the algorithm, the number of transient candidates eligible for human scanning decreased by a factor of 13.4, while only 1.0% of the artificial Type Ia supernovae (SNe) injected into search images to monitor survey efficiency were lost, most of which were very faint events. Here we characterize the algorithm's performance in detail, and we discuss how it can inform pipeline design decisions for future time-domain imaging surveys, such as the Large Synoptic Survey Telescope and the Zwicky Transient Facility. An implementation of the algorithm and the training data used in this paper are available at at http://portal.nersc.gov/project/dessn/autoscan.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Autonomous Sensor System for Wind Turbine Blade Collision Detection

This paper presents an automated blade collision detection system for use on wind turbines, toward the goal of supporting monitoring and quantitative assessment of wind energy impacts on wildlife. A wireless, multisensor module mounted at the blade root measures surface vibrations, and a blade-mounted camera provides image capture of colliding objects. Using sensor data recorded during field testing of the system on an operational wind turbine, we present the development, training, and testing of automated detection algorithms for collision detection using machine-learning approaches. In particular, we compare the use of a new two-step, anomaly-based classification algorithm with conventional adaptive boosting and amplitude-based detection techniques, where the two-step approach improves average precision for the experimental data set. This integrated sensor and classification systems demonstrates a new approach for automated, on-blade collision detection for wind turbines, with broad utility across structural health monitoring applications.

17 WIND ENERGY↗
DOE OSTI2022

Physics-assisted generative adversarial network for X-ray tomography

X-ray tomography is capable of imaging the interior of objects in three dimensions non-invasively, with applications in biomedical imaging, materials science, electronic inspection, and other fields. The reconstruction process can be an ill-conditioned inverse problem, requiring regularization to obtain satisfactory results. Recently, deep learning has been adopted for tomographic reconstruction. Unlike iterative algorithms which require a distribution that is known a priori , deep reconstruction networks can learn a prior distribution through sampling the training distributions. In this work, we develop a Physics-assisted Generative Adversarial Network (PGAN), a two-step algorithm for tomographic reconstruction. In contrast to previous efforts, our PGAN utilizes maximum-likelihood estimates derived from the measurements to regularize the reconstruction with both known physics and the learned prior. Compared with methods with less physics assisting in training, PGAN can reduce the photon requirement with limited projection angles to achieve a given error rate. The advantages of using a physics-assisted learned prior in X-ray tomography may further enable low-photon nanoscale imaging.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Machine learning results and code

Results for all the Four MLP-NN, RF, XGBR, and RF algorithms for each of geophysical array`s and machine learning python code is provided.

58 GEOSCIENCES↗
DOE OSTI2018

Resonant di-Higgs production at gravitational wave benchmarks: a collider study using machine learning

We perform a complementarity study of gravitational waves and colliders in the context of electroweak phase transitions choosing as our template the xSM model, which consists of the Standard Model augmented by a real scalar. We carefully analyze the gravitational wave signal at benchmark points compatible with a first order phase transition, taking into account subtle issues pertaining to the bubble wall velocity and the hydrodynamics of the plasma. In particular, we comment on the tension between requiring bubble wall velocities small enough to produce a net baryon number through the sphaleron process, and large enough to obtain appreciable gravitational wave production. For the most promising benchmark models, we study resonant di-Higgs production at the high-luminosity LHC using machine learning tools: a Gaussian process algorithm to jointly search for optimum cut thresholds and tuning hyperparameters, and a boosted decision trees algorithm to discriminate signal and background. The multivariate analysis on the collider side is able either to discover or provide strong statistical evidence of the benchmark points, opening the possibility for complementary searches for electroweak phase transitions in collider and gravitational wave experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A phase transition for finding needles in nonlinear haystacks with LASSO artificial neural networks

To fit sparse linear associations, a LASSO sparsity inducing penalty with a single hyperparameter provably allows to recover the important features (needles) with high probability in certain regimes even if the sample size is smaller than the dimension of the input vector (haystack). More recently learners known as artificial neural networks (ANN) have shown great successes in many machine learning tasks, in particular fitting nonlinear associations. Small learning rate, stochastic gradient descent algorithm and large training set help to cope with the explosion in the number of parameters present in deep neural networks. Yet few ANN learners have been developed and studied to find needles in nonlinear haystacks. Driven by a single hyperparameter, our ANN learner, like for sparse linear associations, exhibits a phase transition in the probability of retrieving the needles, which we do not observe with other ANN learners. To select our penalty parameter, we generalize the universal threshold of Donoho and Johnstone (Biometrika 81(3):425–455, 1994) which is a better rule than the conservative (too many false detections) and expensive cross-validation. In the spirit of simulated annealing, we propose a warm-start sparsity inducing algorithm to solve the high-dimensional, non-convex and non-differentiable optimization problem. We perform simulated and real data Monte Carlo experiments to quantify the effectiveness of our approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Reduced electron exposure for energy-dispersive spectroscopy using dynamic sampling

Analytical electron microscopy and spectroscopy of biological specimens, polymers, and other beam sensitive materials has been a challenging area due to irradiation damage. There is a pressing need to develop novel imaging and spectroscopic imaging methods that will minimize such sample damage as well as reduce the data acquisition time. The latter is useful for high-throughput analysis of materials structure and chemistry. Here, in this work, we present a novel machine learning based method for dynamic sparse sampling of EDS data using a scanning electron microscope. Our method, based on the supervised learning approach for dynamic sampling algorithm and neural networks based classification of EDS data, allows a dramatic reduction in the total sampling of up to 90%, while maintaining the fidelity of the reconstructed elemental maps and spectroscopic data. In conclusion, we believe this approach will enable imaging and elemental mapping of materials that would otherwise be inaccessible to these analysis techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deep neural network improves the estimation of polygenic risk scores for breast cancer

Polygenic risk scores (PRS) estimate the genetic risk of an individual for a complex disease based on many genetic variants across the whole genome. Here, we compared a series of computational models for estimation of breast cancer PRS. A deep neural network (DNN) was found to outperform alternative machine learning techniques and established statistical algorithms, including BLUP, BayesA, and LDpred. In the test cohort with 50% prevalence, the Area Under the receiver operating characteristic Curve (AUC) were 67.4% for DNN, 64.2% for BLUP, 64.5% for BayesA, and 62.4% for LDpred. BLUP, BayesA, and LPpred all generated PRS that followed a normal distribution in the case population. However, the PRS generated by DNN in the case population followed a bimodal distribution composed of two normal distributions with distinctly different means. This suggests that DNN was able to separate the case population into a high-genetic-risk case subpopulation with an average PRS significantly higher than the control population and a normal-genetic-risk case subpopulation with an average PRS similar to the control population. This allowed DNN to achieve 18.8% recall at 90% precision in the test cohort with 50% prevalence, which can be extrapolated to 65.4% recall at 20% precision in a general population with 12% prevalence. Interpretation of the DNN model identified salient variants that were assigned insignificant p values by association studies, but were important for DNN prediction. These variants may be associated with the phenotype through nonlinear relationships.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Predicting wind-driven spatial deposition through simulated color images using deep autoencoders

Abstract For centuries, scientists have observed nature to understand the laws that govern the physical world. The traditional process of turning observations into physical understanding is slow. Imperfect models are constructed and tested to explain relationships in data. Powerful new algorithms can enable computers to learn physics by observing images and videos. Inspired by this idea, instead of training machine learning models using physical quantities, we used images, that is, pixel information. For this work, and as a proof of concept, the physics of interest are wind-driven spatial patterns. These phenomena include features in Aeolian dunes and volcanic ash deposition, wildfire smoke, and air pollution plumes. We use computer model simulations of spatial deposition patterns to approximate images from a hypothetical imaging device whose outputs are red, green, and blue (RGB) color images with channel values ranging from 0 to 255. In this paper, we explore deep convolutional neural network-based autoencoders to exploit relationships in wind-driven spatial patterns, which commonly occur in geosciences, and reduce their dimensionality. Reducing the data dimension size with an encoder enables training deep, fully connected neural network models linking geographic and meteorological scalar input quantities to the encoded space. Once this is achieved, full spatial patterns are reconstructed using the decoder. We demonstrate this approach on images of spatial deposition from a pollution source, where the encoder compresses the dimensionality to 0.02% of the original size, and the full predictive model performance on test data achieves a normalized root mean squared error of 8%, a figure of merit in space of 94% and a precision-recall area under the curve of 0.93.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The PAU Survey: narrow-band photometric redshifts using Gaussian processes

Here, we study the performance of the hybrid template machine learning photometric redshift (photo- z ) algorithm delight , which uses Gaussian processes, on a subset of the early data release of the Physics of the Accelerating Universe Survey (PAUS). We calibrate the fluxes of the 40 PAUS narrow bands with six broad-band fluxes ( uBVriz ) in the Cosmic Evolution Survey (COSMOS) field using three different methods, including a new method that utilizes the correlation between the apparent size and overall flux of the galaxy. We use a rich set of empirically derived galaxy spectral templates as guides to train the Gaussian process, and we show that our results are competitive with other standard photometric redshift algorithms. delight achieves a photo- z 68th percentile error of σ 68 = 0.0081(1 + z ) without any quality cut for galaxies with i auto < 22.5 as compared to 0.0089(1 + z ) and 0.0202(1 + z ) for the bpz and annz 2 codes, respectively. delight is also shown to produce more accurate probability distribution functions for individual redshift estimates than bpz and annz 2. Common photo- z outliers of delight and bcnz 2 (previously applied to PAUS) are found to be primarily caused by outliers in the narrow-band fluxes, with a small number of cases potentially indicating spectroscopic redshift failures in the reference sample. In the process, we introduce performance metrics derived from the results of bcnz 2 and delight , allowing us to achieve a photo- z quality of σ 68 < 0.0035(1 + z ) at a magnitude of i auto < 22.5 while keeping 50 per cent objects of the galaxy sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Evidence for $CP$ violation and measurement of $CP$-violating parameters in B$^0_\mathrm{s}$ $\to$ J/$\psi\,\phi$(1020) decays in pp collisions at $\sqrt{s} =$ 13 TeV

A pioneering machine-learning-based flavor-tagging algorithm combining same-side and opposite-side tagging is used to obtain the equivalent of 27$\,$000 tagged B$^0_\mathrm{s}$$\to$ J/$\psi\, \phi$(1020) decays from pp collisions at $\sqrt{s} =$ 13 TeV, collected by the CMS experiment and corresponding to an integrated luminosity of 96.5 fb$^{-1}$. A time- and flavor-dependent angular analysis of the $\mu^+\mu^-$K$^+$K$^-$ final state is used to measure parameters of the $\mathrm{B}^0_\mathrm{s}$-$\overline{\mathrm{B}}^0_\mathrm{s}$ system. The weak phase is measured to be $\phi_\mathrm{s}$ = $-$73 $\pm$ 23 (stat) $\pm$ 7 (syst) mrad, which, combined with a $\sqrt{s}$ = 8 TeV CMS result, gives $\phi_\mathrm{s}$ = $-$74 $\pm$ 23 mrad. This value differs from zero by 3.2 standard deviations, providing evidence for $CP$ violation in B$^0_\mathrm{s}$$\to$ J/$\psi\,\phi$(1020) decays. All measured physics parameters are found to agree with standard model predictions where available.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

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

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

Beam code development & simulation techniques↗
DOE OSTI2015

Fast and Accurate Support Vector Machines on Large Scale Systems

Support Vector Machines (SVM) is a supervised Machine Learning and Data Mining (MLDM) algorithm, which has become ubiquitous largely due to its high accuracy and obliviousness to dimensionality. The objective of SVM is to find an optimal boundary --- also known as hyperplane --- which separates the samples (examples in a dataset) of different classes by a maximum margin. Usually, very few samples contribute to the definition of the boundary. However, existing parallel algorithms use the entire dataset for finding the boundary, which is sub-optimal for performance reasons. In this paper, we propose a novel distributed memory algorithm to eliminate the samples which do not contribute to the boundary definition in SVM. We propose several heuristics, which range from early (aggressive) to late (conservative) elimination of the samples, such that the overall time for generating the boundary is reduced considerably. In a few cases, a sample may be eliminated (shrunk) pre-emptively --- potentially resulting in an incorrect boundary. We propose a scalable approach to synchronize the necessary data structures such that the proposed algorithm maintains its accuracy. We consider the necessary trade-offs of single/multiple synchronization using in-depth time-space complexity analysis. We implement the proposed algorithm using MPI and compare it with libsvm--- de facto sequential SVM software --- which we enhance with OpenMP for multi-core/many-core parallelism. Our proposed approach shows excellent efficiency using up to 4096 processes on several large datasets such as UCI HIGGS Boson dataset and Offending URL dataset.

Vishnu, Abhinav↗

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