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At least 199 records · Page 11

An adaptive approach to machine learning for compact particle accelerators

Abstract Machine learning (ML) tools are able to learn relationships between the inputs and outputs of large complex systems directly from data. However, for time-varying systems, the predictive capabilities of ML tools degrade if the systems are no longer accurately represented by the data with which the ML models were trained. For complex systems, re-training is only possible if the changes are slow relative to the rate at which large numbers of new input-output training data can be non-invasively recorded. In this work, we present an approach to deep learning for time-varying systems that does not require re-training, but uses instead an adaptive feedback in the architecture of deep convolutional neural networks (CNN). The feedback is based only on available system output measurements and is applied in the encoded low-dimensional dense layers of the encoder-decoder CNNs. First, we develop an inverse model of a complex accelerator system to map output beam measurements to input beam distributions, while both the accelerator components and the unknown input beam distribution vary rapidly with time. We then demonstrate our method on experimental measurements of the input and output beam distributions of the HiRES ultra-fast electron diffraction (UED) beam line at Lawrence Berkeley National Laboratory, and showcase its ability for automatic tracking of the time varying photocathode quantum efficiency map. Our method can be successfully used to aid both physics and ML-based surrogate online models to provide non-invasive beam diagnostics.

97 MATHEMATICS AND COMPUTING↗

HSR combustion analytical research

Increasing the pressure and temperature of the engines of a new generation of supersonic airliners increases the emissions of nitrogen oxides (NO(x)) to a level that would have an adverse impact on the Earth's protective ozone layer. In the process of evolving and implementing low emissions combustor technologies, NASA LeRC has pursued a combustion analysis code program to guide combustor design processes, to identify potential concepts of the greatest promise, and to optimize them at low cost, with short turnaround time. The computational analyses are evaluated at actual engine operating conditions. The approach is to upgrade and apply advanced computer programs for gas turbine applications. Efforts were made in further improving the code capabilities for modeling the physics and the numerical methods of solution. Then test cases and measurements from experiments are used for code validation.

Nguyen, H. Lee↗

Scattering using real-time path integrals

Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While imaginary time treatments of scattering are possible, imaginary time is not a natural framework for treating scattering problems. More importantly, quantum algorithms for calculating path integrals require real-time evolution. Purpose: Here, we test a recently introduced method for performing direct calculations of scattering observables using real-time path integrals in order to understand the challenges facing real-time path integral calculations of scattering observables. Method: The computations are based on a new interpretation of the path integral as the expectation value of a potential functional on cylinder sets of continuous paths with respect to a complex probability distribution. The method can in principle be applied to arbitrary short-range potentials. Results: The method is applied to compute matrix elements of Møller wave operators applied to narrow wave packets. These are used to calculate half-shell sharp-momentum transition matrix elements for one-dimensional potential scattering. The calculations for half-shell transition operator matrix elements converge to the numerical solution of the Lippmann-Schwinger equation. Conclusions: This work presents a proof in principle that scattering observables can be computed using real-time Feynman path integrals. While the computational method is not efficient, it can be improved. It provides a laboratory for studying quantum computational algorithms that are applicable to scattering problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Addressing the data and real-time challenges in large scale particle physics experiments through AI and in situ computing technologies

Modern high energy physics experiments are faced not only with the challenge of having to deal with extremely high data rates but with the need to process data quickly to meet real time constraints. At Fermilab, we explore the use of novel computing technologies and techniques to address these challenges. I will discuss my R&D efforts in applying such computing solutions to enhance the multi-messenger astronomy capabilities and improve the overall physics performance of large-scale LArTPC based neutrino experiments. These efforts offer excellent opportunities for fruitful collaboration.

43 PARTICLE ACCELERATORS↗

Reliability analysis of composite structures

A probabilistic static stress analysis methodology has been developed to estimate the reliability of a composite structure. Closed form stress analysis methods are the primary analytical tools used in this methodology. These structural mechanics methods are used to identify independent variables whose variations significantly affect the performance of the structure. Once these variables are identified, scatter in their values is evaluated and statistically characterized. The scatter in applied loads and the structural parameters are then fitted to appropriate probabilistic distribution functions. Numerical integration techniques are applied to compute the structural reliability. The predicted reliability accounts for scatter due to variability in material strength, applied load, fabrication and assembly processes. The influence of structural geometry and mode of failure are also considerations in the evaluation. Example problems are given to illustrate various levels of analytical complexity.

Kan, Han-Pin↗

Planet Formation by Gas-assisted Accretion of Small Solids

We compute the accretion efficiency of small solids, with radii 1 cm ≤ R s ≤ 10 m, on planets embedded in gaseous disks. Planets have masses 3 ≤ M p ≤ 20 Earth masses (M ⊕ ) and orbit within 10 au of a solar mass star. Disk thermodynamics is modeled via 3D radiation-hydrodynamics calculations that typically resolve the planetary envelopes. Both icy and rocky solids are considered, explicitly modeling their thermodynamic evolution. The maximum efficiencies of 1 ≤ R s ≤ 100 cm particles are generally ≲10%, whereas 10 m solids tend to accrete efficiently or be segregated beyond the planet’s orbit. A simplified approach is applied to compute the accretion efficiency of small cores, with masses M p ≤ 1 M ⊕ and without envelopes, for which efficiencies are approximately proportional to $M^{2/3}_{p}$. The mass flux of solids, estimated from unperturbed drag-induced drift velocities, provides typical accretion rates dM p /dt ≲ 10 -5 M ⊕ yr -1 . In representative disk models with an initial gas-to-dust mass ratio of 70–100 and total mass of 0.05–0.06 M ⊙ , the solids’ accretion falls below 10 -6 M ⊕ yr -1 after 1–1.5 Myr. The derived accretion rates, as functions of time and planet mass, are applied to formation calculations that compute dust opacity self-consistently with the delivery of solids to the envelope. Assuming dust-to-solid coagulation times of ≈0.3 Myr and disk lifetimes of ≈3.5 Myr, heavy-element inventories in the range 3–7 M ⊕ require that ≈90–150 M ⊕ of solids cross the planet’s orbit. The formation calculations encompass a variety of outcomes, from planets a few times M ⊕ , predominantly composed of heavy elements, to giant planets. The peak luminosities during the epoch of the solids’ accretion range from ≈10 -7 to ≈10 -6 L ⊙ .

79 ASTRONOMY AND ASTROPHYSICS↗

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational Ghost Imaging for Remote Sensing

This work relates to the generic problem of remote active imaging; that is, a source illuminates a target of interest and a receiver collects the scattered light off the target to obtain an image. Conventional imaging systems consist of an imaging lens and a high-resolution detector array [e.g., a CCD (charge coupled device) array] to register the image. However, conventional imaging systems for remote sensing require high-quality optics and need to support large detector arrays and associated electronics. This results in suboptimal size, weight, and power consumption. Computational ghost imaging (CGI) is a computational alternative to this traditional imaging concept that has a very simple receiver structure. In CGI, the transmitter illuminates the target with a modulated light source. A single-pixel (bucket) detector collects the scattered light. Then, via computation (i.e., postprocessing), the receiver can reconstruct the image using the knowledge of the modulation that was projected onto the target by the transmitter. This way, one can construct a very simple receiver that, in principle, requires no lens to image a target. Ghost imaging is a transverse imaging modality that has been receiving much attention owing to a rich interconnection of novel physical characteristics and novel signal processing algorithms suitable for active computational imaging. The original ghost imaging experiments consisted of two correlated optical beams traversing distinct paths and impinging on two spatially-separated photodetectors: one beam interacts with the target and then illuminates on a single-pixel (bucket) detector that provides no spatial resolution, whereas the other beam traverses an independent path and impinges on a high-resolution camera without any interaction with the target. The term ghost imaging was coined soon after the initial experiments were reported, to emphasize the fact that by cross-correlating two photocurrents, one generates an image of the target. In CGI, the measurement obtained from the reference arm (with the high-resolution detector) is replaced by a computational derivation of the measurement-plane intensity profile of the reference-arm beam. The algorithms applied to computational ghost imaging have diversified beyond simple correlation measurements, and now include modern reconstruction algorithms based on compressive sensing.

Erkmen, Baris I.↗

Development of a High Resolution Weather Forecast Model for Mesoamerica Using the NASA Nebula Cloud Computing Environment

Over the past two years, scientists in the Earth Science Office at NASA fs Marshall Space Flight Center (MSFC) have explored opportunities to apply cloud computing concepts to support near real ]time weather forecast modeling via the Weather Research and Forecasting (WRF) model. Collaborators at NASA fs Short ]term Prediction Research and Transition (SPoRT) Center and the SERVIR project at Marshall Space Flight Center have established a framework that provides high resolution, daily weather forecasts over Mesoamerica through use of the NASA Nebula Cloud Computing Platform at Ames Research Center. Supported by experts at Ames, staff at SPoRT and SERVIR have established daily forecasts complete with web graphics and a user interface that allows SERVIR partners access to high resolution depictions of weather in the next 48 hours, useful for monitoring and mitigating meteorological hazards such as thunderstorms, heavy precipitation, and tropical weather that can lead to other disasters such as flooding and landslides. This presentation will describe the framework for establishing and providing WRF forecasts, example applications of output provided via the SERVIR web portal, and early results of forecast model verification against available surface ] and satellite ]based observations.

Molthan, Andrew L.↗

Application of Computer Axial Tomography (CAT) to measuring crop canopy geometry

The feasibility of using the principles of computer axial topography (CAT) to quantify the structure of crop canopies was investigated because six variables are needed to describe the position-orientation with time of a small piece of canopy foliage. Several cross sections were cut through the foliage of healthy, green corn and soybean canopies in the dent and full pod development stages, respectively. A photograph of each cross section representing the intersection of a plane with the foliage was enlarged and the air-foliage boundaries delineated by the plane were digitized. A computer program was written and used to reconstruct the cross section of the canopy. The approach used in applying optical computer axial tomography to measuring crop canopy geometry shows promise of being able to provide needed geometric information for input data to canopy reflectance models. The difficulty of using the CAT scanner to measure large canopies of crops like corn is discussed and a solution is proposed involving the measurement of plants one at a time.

Bauer, M. E.↗

Computational methods to obtain time optimal jet engine control

Dynamic Programming and the Fletcher-Reeves Conjugate Gradient Method are two existing methods which can be applied to solve a general class of unconstrained fixed time, free right end optimal control problems. New techniques are developed to adapt these methods to solve a time optimal control problem with state variable and control constraints. Specifically, they are applied to compute a time optimal control for a jet engine control problem.

Basso, R. J.↗

Comparison of measured induced velocities with results from a closed-form finite state wake model in forward flight

An unsteady, three-dimensional induced-flow model is applied to compute the induced-flow distribution of a rotor in forward flight, and numerical results are compared against LDV measurements for both time-averaged and unsteady induced flow at the disk. The former flow shows good agreement with measured data, except just behind the pylon at the lowest advanced ratio and near the blade tips for rectangular blades at high advance ratios. The method performs as well or better than other codes that have been applied to these data, takes less computing time, and is better suited to aeroelastic analysis. Results with only four harmonics and 15 state variables converge to all fundamental characteristics of the time-averaged flow.

Peters, David A.↗

Brochure for the DOE Office of Science Workshop on Envisioning Frontiers in AI and Computing for Biological Research

In February of 2025 a joint ASCR/BER workshop was held to identify key transformational research directions for understanding biology using artificial intelligence (AI), digital twins and high-performance (HPC) computational methods to facilitate scientific discovery and innovation in support of the Department of Energy mission. AI technologies offer exciting new groundbreaking methods to analyze large volumes of complex biological data, thereby greatly accelerating the ability to understand, predict, and design biological processes for beneficial purposes. In the laboratory, the bridging of AI-enabled automated experimental technologies, HPC and digital twins will provide potent tools for researchers to explore the fundamental nature of biology and harness its inherent metabolic potential for a variety of beneficial purposes. The focus of this workshop was on how high-performance computational methods can impact this objective by exploring digital twins, foundational models, and data-driven approaches with applications to advance automated laboratory experiments, modeling of complex living systems and engineering new functions into plants and microbial systems relevant to DOE mission. Workshop attendees with expertise in plant science, microbiology, mathematics, computer science, and AI assessed the current state of the science, trends, and AI challenges at the interface of plant and microbial systems biology and computational science to identify opportunities for high-impact research. This collaborative effort capitalized on ASCR's advancements in applied mathematics, computer science, and Exascale systems, and BER's expertise in basic genomics-enabled research on DOE relevant plant and microbial systems. The workshop culminated in four key priority research directions to guide future research and development within DOE Office of Science programs.

59 BASIC BIOLOGICAL SCIENCES↗

Training Software in Artificial-Intelligence Computing Techniques

The Artificial Intelligence (AI) Toolkit is a computer program for training scientists, engineers, and university students in three soft-computing techniques (fuzzy logic, neural networks, and genetic algorithms) used in artificial-intelligence applications. The program promotes an easily understandable tutorial interface, including an interactive graphical component through which the user can gain hands-on experience in soft-computing techniques applied to realistic example problems. The tutorial provides step-by-step instructions on the workings of soft-computing technology, whereas the hands-on examples allow interaction and reinforcement of the techniques explained throughout the tutorial. In the fuzzy-logic example, a user can interact with a robot and an obstacle course to verify how fuzzy logic is used to command a rover traverse from an arbitrary start to the goal location. For the genetic algorithm example, the problem is to determine the minimum-length path for visiting a user-chosen set of planets in the solar system. For the neural-network example, the problem is to decide, on the basis of input data on physical characteristics, whether a person is a man, woman, or child. The AI Toolkit is compatible with the Windows 95,98, ME, NT 4.0, 2000, and XP operating systems. A computer having a processor speed of at least 300 MHz, and random-access memory of at least 56MB is recommended for optimal performance. The program can be run on a slower computer having less memory, but some functions may not be executed properly.

Howard, Ayanna↗

Calculation of irrotational wind pattern with application to Cleveland topography

Small perturbation theory is applied to compute the deflection of the wind blowing across land that has an irregular topography. As an illustration, the method is applied first to the flow around a single hill of Gaussian profile. Then calculations are made for the irregular topography on the east side of Cleveland where the elevation changes by several hundred feet. It was found that the topography produced small wind deflections that would not be of practical importance in air pollution dispersion studies. The calculations were for a neutrally stable atmosphere. Although they are not investigated here, other factors such as thermal stratification of the atmosphere, diurnal variations, and convection currents resulting from the proximity of Lake Erie and the city heat island effect are expected to be more significant than the influence of topography.

Siegel, R.↗

Parallel, Asynchronous Executive (PAX): System concepts, facilities, and architecture

The Parallel, Asynchronous Executive (PAX) is a software operating system simulation that allows many computers to work on a single problem at the same time. PAX is currently implemented on a UNIVAC 1100/42 computer system. Independent UNIVAC runstreams are used to simulate independent computers. Data are shared among independent UNIVAC runstreams through shared mass-storage files. PAX has achieved the following: (1) applied several computing processes simultaneously to a single, logically unified problem; (2) resolved most parallel processor conflicts by careful work assignment; (3) resolved by means of worker requests to PAX all conflicts not resolved by work assignment; (4) provided fault isolation and recovery mechanisms to meet the problems of an actual parallel, asynchronous processing machine. Additionally, one real-life problem has been constructed for the PAX environment. This is CASPER, a collection of aerodynamic and structural dynamic problem simulation routines. CASPER is not discussed in this report except to provide examples of parallel-processing techniques.

Jones, W. H.↗

Computational Math Problems for a Clean Energy Future

Cutting edge computational mathematics are ubiquitous in renewable energy research. Problems in resilient and reliable electric grid operations, infrastructure planning, wind farm yaw control, and more demand sophisticated and scalable computational tools that enable the transition of renewable energy technologies from proof of concept to deployment into our energy system. The mission of the Computational Science Center at NREL is to lead the lab's efforts to solve energy challenges using high-performance computing (HPC), computational science, applied mathematics, scientific data management, visualization, and informatics. In this poster, we provide a short overview of three areas of computational mathematics research at NREL: wind power scenario generation for stochastic grid operations and infrastructure planning, improved rational function approximations for electromagnetic transients codes, and wind farm yaw control using a combination of the Alternating Direction Method of Multipliers (ADMM) and reinforcement learning (RL). Increasing penetrations of renewable energy into power grids motivate the investigation of new approaches to characterizing uncertainty for five-minute economic dispatch problems. Similarly, as the penetration of distributed energy resources on power grids increases, it becomes important to revisit our methods of modelling transient phenomena, i.e. electromagnetic transients programs. Finally, the combination of ADMM and RL for wind farm yaw control presented here can potentially increase the efficiency of the deployed distributed controllers by orders of magnitude.

ADMM↗