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At least 1,477 records · Page 82

Efficient Active Learning for Gaussian Process Classification by Error Reduction

Active learning sequentially selects the best instance for labeling by optimizing an acquisition function to enhance data/label efficiency. The selection can be either from a discrete instance set (pool-based scenario) or a continuous instance space (query synthesis scenario). In this work, we study both active learning scenarios for Gaussian Process Classification (GPC). The existing active learning strategies that maximize the Estimated Error Reduction (EER) aim at reducing the classification error after training with the new acquired instance in a onestep-look-ahead manner. The computation of EER-based acquisition functions is typically prohibitive as it requires retraining the GPC with every new query. Moreover, as the EER is not smooth, it can not be combined with gradient-based optimization techniques to efficiently explore the continuous instance space for query synthesis. To overcome these critical limitations, we develop computationally efficient algorithms for EER-based active learning with GPC. Further, we derive the joint predictive distribution of label pairs as a one-dimensional integral, as a result of which the computation of the acquisition function avoids retraining the GPC for each query, remarkably reducing the computational overhead. We also derive the gradient chain rule to efficiently calculate the gradient of the acquisition function, which leads to the first query synthesis active learning algorithm implementing EER-based strategies. Our experiments clearly demonstrate the computational efficiency of the proposed algorithms. We also benchmark our algorithms on both synthetic and real-world datasets, which show superior performance in terms of sampling efficiency compared to the existing state-of-the-art algorithms.

97 MATHEMATICS AND COMPUTING↗

HEPCloud, an Elastic Hybrid HEP Facility using an Intelligent Decision Support System

HEPCloud is rapidly becoming the primary system for provisioning compute resources for all Fermilab-affiliated experiments. In order to reliably meet the peak demands of the next generation of High Energy Physics experiments, Fermilab must plan to elastically expand its computational capabilities to cover the forecasted need. Commercial cloud and allocation-based High Performance Computing (HPC) resources both have explicit and implicit costs that must be considered when deciding when to provision these resources, and at which scale. In order to support such provisioning in a manner consistent with organizational business rules and budget constraints, we have developed a modular intelligent decision support system (IDSS) to aid in the automatic provisioning of resources spanning multiple cloud providers, multiple HPC centers, and grid computing federations. In this paper, we discuss the goals and architecture of the HEPCloud Facility, the architecture of the IDSS, and our early experience in using the IDSS for automated facility expansion both at Fermi and Brookhaven National Laboratory.

Mhashilkar, Parag↗

evSeq: Cost-Effective Amplicon Sequencing of Every Variant in a Protein Library

Widespread availability of protein sequence-fitness data would revolutionize both our biochemical understanding of proteins and our ability to engineer them. Unfortunately, even though thousands of protein variants are generated and evaluated for fitness during a typical protein engineering campaign, most are never sequenced, leaving a wealth of potential sequence-fitness information untapped. Primarily, this is because sequencing is unnecessary for many protein engineering strategies; the added cost and effort of sequencing is thus unjustified. It also results from the fact that, even though many lower cost sequencing strategies have been developed, they often require at least some sequencing or computational resources, both of which can be barriers to access. In this work, we present every variant sequencing (evSeq), a method and collection of tools/standardized components for sequencing a variable region within every variant gene produced during a protein engineering campaign at a cost of cents per variant. evSeq was designed to democratize low-cost sequencing for protein engineers and, indeed, anyone interested in engineering biological systems. Execution of its wet-lab component is simple, requires no sequencing experience to perform, relies only on resources and services typically available to biology labs, and slots neatly into existing protein engineering workflows. Analysis of evSeq data is likewise made simple by its accompanying software (found at github.com/fhalab/evSeq, documentation at fhalab.github.io/evSeq), which can be run on a personal laptop and was designed to be accessible to users with no computational experience. Here, low-cost and easy to use, evSeq makes collection of extensive protein variant sequence-fitness data practical.

59 BASIC BIOLOGICAL SCIENCES↗

CFD validation of subsonic turbulent planar shear layers

The primary objective of the present study is to assess the limitations and capabilities of RPLUS in predicting the entrainment, mixing, and burning characteristics of a high subsonic planar shear layer; these computations are performed in conjunction with an experiment being conducted at NASA Lewis Research Center. Turbulence is modeled by a two-equation k-epsilon closure modified for compressibility effects. Combustion is modeled by two different models: one in which a finite-rate laminar chemistry model is used for H2-O2 oxidation, and the other based on a composition joint pdf approach to account for the turbulence-chemistry interaction effects. Between upwind and centered differencing schemes, minimal differences are observed for the flow properties of a nonreacting shear layer case studied. In comparison with experimental data, computed growth rates are underpredicted in both reacting and nonreacting cases of a shear layer, but more severely for the reacting flows. However, the qualitative agreement between computation and experiment is reasonably good for the other observable characteristics, and indicative of potential for further improvements.

Lai, H. T.↗

Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes

The nano/micro-scale geometry of polymer electrolyte fuel cell (PEFC) catalyst layers critically affects cell performance. The small length scales and complex structure of these composite layers make it challenging to analyze cell performance and physics at the particle scale by experiment. We present a computational method to simulate transport and chemical reaction phenomena at the pore/particle-scale and apply it to a PEFC cathode with platinum group metal free (PGM-free) catalyst. Here, we numerically solve the governing equations for the physics with heterogeneous oxygen diffusion coefficient and proton conductivity evaluated using the actual electrode structure and ionomer distribution obtained using nano-scale resolution X-ray computed tomography (nano-CT). Using this approach, the oxygen concentration and electrolyte potential distributions imposed by the oxygen reduction reaction are solved and the impact of the catalyst layer structure on performance is evaluated.

36 MATERIALS SCIENCE↗

Computational design of short pulse laser driven iron opacity experiments

Here, the resolution of current disagreements between solar parameters calculated from models and observations would benefit from the experimental validation of theoretical opacity models. Iron's complex ionic structure and large contribution to the opacity in the radiative zone of the sun make iron a good candidate for validation. Short pulse lasers can be used to heat buried layer targets to plasma conditions comparable to the radiative zone of the sun, and the frequency dependent opacity can be inferred from the target's measured x-ray emission. Target and laser parameters must be optimized to reach specific plasma conditions and meet x-ray emission requirements. The HYDRA radiation hydrodynamics code is used to investigate the effects of modifying laser irradiance and target dimensions on the plasma conditions, x-ray emission, and inferred opacity of iron and iron-magnesium buried layer targets. It was determined that plasma conditions are dominantly controlled by the laser energy and the tamper thickness. The accuracy of the inferred opacity is sensitive to tamper emission and optical depth effects. Experiments at conditions relevant to the radiative zone of the sun would investigate the validity of opacity theories important to resolving disagreements between solar parameters calculated from models and observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Argonne Discovery Yields Self-Healing Diamond-Like Carbon

We report that large-scale reactive molecular dynamics simulations carried out on the US Department of Energy’s IBM Blue Gene/Q Mira supercomputer at the Argonne Leadership Computing Facility, along with experiments conducted by researchers in Argonne’s Energy Systems Division, enabled the design of a “self-healing” anti-wear coating that drastically reduces friction and related degradation in engines and moving machinery. Now, the computational work advanced for this purpose is being used to identify the friction-fighting potential of other catalysts.

97 MATHEMATICS AND COMPUTING↗

Active Experiments in Space: The Future

Planned active space experiments and ideas for future active space experiments are reviewed. Three active experiments being readied are DSX (Demonstration and Space eXperiments), SMART (Space Measurement of Rocket-released Turbulence), and BeamPIE (Beam Plasma Interaction Experiment). Ideas for future experiments include relativistic-electron-beam experiments for magnetic-field-line tracing, relativistic-electron-beam experiments to probe the middle atmosphere, plasma-wave launching using superparamagnetic-nanoparticle amplification of magnetic fields, the heavy-ion mass loading of collisionless magnetic-field-line reconnection, the use of electrostatically charged tethers to pitch-angle scatter radiation-belt particles, cold plasma releases to modify magnetospheric plasma physics, and neutral-gas releases to enhance neutral-particle imaging of the magnetosphere. Technologies that are being developed to enable future space active experiments are reviewed: this includes the development of compact relativistic accelerators, superparamagnetic particle amplified antennae, CubeSats, and a new understanding of how to control dynamic spacecraft charging. New capabilities to use laboratory facilities to design space active experiments as well as new computer-simulation capabilities to design and understand space active experiments are reviewed.

79 ASTRONOMY AND ASTROPHYSICS↗

Ionospheric holes - A review of theory and recent experiments

Artificially induced ionospheric holes result from in situ injections of highly reactive molecules, which greatly enhance the chemical recombination rates between the ions and electrons found in the upper atmosphere. During the past decade, experiment-of-opportunity observations, theory and computer simulations have succeeded in establishing plasma-depletion experiments as a useful tool for probing the normal and disturbed behavior of the ionosphere. Ionospheric-hole experiments now focus on applications of the technique to laboratory-in-space investigations of various space plasma processes.

Mendillo, Michael↗

Flexible structure control experiments using a real-time workstation for computer-aided control engineering

A Real-Time Workstation for Computer-Aided Control Engineering has been developed jointly by the Communications Research Centre (CRC) and Ruhr-Universitaet Bochum (RUB), West Germany. The system is presently used for the development and experimental verification of control techniques for large space systems with significant structural flexibility. The Real-Time Workstation essentially is an implementation of RUB's extensive Computer-Aided Control Engineering package KEDDC on an INTEL micro-computer running under the RMS real-time operating system. The portable system supports system identification, analysis, control design and simulation, as well as the immediate implementation and test of control systems. The Real-Time Workstation is currently being used by CRC to study control/structure interaction on a ground-based structure called DAISY, whose design was inspired by a reflector antenna. DAISY emulates the dynamics of a large flexible spacecraft with the following characteristics: rigid body modes, many clustered vibration modes with low frequencies and extremely low damping. The Real-Time Workstation was found to be a very powerful tool for experimental studies, supporting control design and simulation, and conducting and evaluating tests withn one integrated environment.

Stieber, Michael E.↗

Analysis of a thick dichroic plate with rectangular holes at arbitrary angles of incidence

A thick dichroic plate that is transparent to one frequency band while at the same time reflective to other frequencies is needed for high power transmission in the Deep Space Network. Software based on the method of moments was developed to design a thick dichroic plate with rectangular holes. A test dichroic plate was fabricated, and an experiment was performed to verify the computer code. Good agreement was found between theory and experiment.

Chen, J. C.↗

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↗

Experimental Validation of Nozzle Flow Simulations for Rotating Detonation Rocket Engines

Rotating detonation engines (RDEs) promise increased thermodynamic performance that may significantly enhance the capabilities of current rocket platforms. Little work has been conducted thus far to characterize the effect of nozzle design on high chamber pressure RDEs. Previous computational work was completed to understand the nozzle performance of the Purdue methane/oxygen rocket RDE. A new experimental study on a similar kerosene/oxygen RDE was conducted to validate the results of the computational study. Both a nozzleless geometry and several aerospike designs were hot-fire tested. New pressure instrumentation on the different nozzle surfaces were included to better understand the flow physics unique to RDE chamber exit conditions. Both the previous computational study and the new experimental results confirmed that for a nozzleless geometry, the RDE cycle enhances suction on the base region, an important result to determining RDE engine performance separate from nozzle effects. While the aerospike experiments showed agreement with computational results, delay of flow separation due to the RDE cycle could not be confirmed. Two aerospike geometries with different nozzle pressure ratios were experimentally evaluated. This study showed both the strength and the necessity for 3D transient computations to better understand the RDE flow field with nozzle geometries.

Alexis J Harroun↗

Argonne Leadership Computing Facility 2024 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every goal set by DOE for the calendar year (CY) 2024. In CY 2024, the ALCF operated Polaris, an AMD and NVIDIA-based Hewlett Packard Enterprise (HPE) Apollo 6500 Gen10+ system that provides a powerful platform for breakthrough science and prepares applications and workloads for Aurora, Argonne National Laboratory’s Intel-HPE exascale computer. Since going into production in August 2022, Polaris has supported research teams from the DOE Exascale Computing Project (ECP), which concluded in 2024, and from ALCF’s Aurora Early Science Program (ESP). Polaris delivered a total of 2555.7K node-hours to 17 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) 2024 projects and 601.6K node-hours to ASCR Leadership Computing Challenge (ALCC) projects (12 of which were awarded during the 2023–2024 ALCC year and 11 of which were awarded during the 2024–2025 ALCC year), as well as providing substantial time for Director’s Discretionary (DD) projects (966.2K node-hours). As Table ES.1 shows, Polaris performed exceptionally well in terms of overall availability (97.7 percent), scheduled availability (99.6 percent), and utilization (94.7 percent; Table 2.1). In CY 2024, ALCF supported more than 2,000 users. As of March 18, 2025, ALCF’s users have published 254 papers in peer-reviewed journals and technical proceedings.

97 MATHEMATICS AND COMPUTING↗

The Bond Dissociation Energies of 1-Butene

The bond dissociation energies of 1-butene and several calibration systems are computed using the G2(MP2) approach. The agreement between the calibration systems and experiment is very good. The computed values for 1-butene are compared with calibration systems and the agreement between the computed results for 1-butene and the "rule of thumb" values from the smaller systems is remarkably good.

Bauschlicher, Charles W., Jr.↗

Simulation of Local Blood Flow in Human Brain under Altered Gravity

In addition to the altered gravitational forces, specific shapes and connections of arteries in the brain vary in the human population (Cebral et al., 2000; Ferrandez et al., 2002). Considering the geometric variations, pulsatile unsteadiness, and moving walls, computational approach in analyzing altered blood circulation will offer an economical alternative to experiments. This paper presents a computational approach for modeling the local blood flow through the human brain under altered gravity. This computational approach has been verified through steady and unsteady experimental measurements and then applied to the unsteady blood flows through a carotid bifurcation model and an idealized Circle of Willis (COW) configuration under altered gravity conditions.

Kim, Chang Sung↗

Fuel Cycle Technologies 2016 Achievements Report

The U.S. Department of Energy (DOE), Office of Nuclear Energy (DOE- NE) established the Fuel Cycle Technologies (FCT) program to address challenges such as growing stockpiles of used nuclear fuel (UNF) and high-level waste (HLW), and an urgency to enhance accident tolerance of the existing reactor fleet. Resolution of these challenges involves developing systems that reduce waste while improving resource utilization and safety. Towards this goal, the FCT program implemented a research and development (R&D) science-based approach, integratesing theory and experiment with high performance computing modeling and simulation. The FCT program establishes and strengthens collaborations with experts at international agencies, universities, and industry to develop the nuclear fuel cycle of the future. DOE-NE national laboratories and their international counterparts provide extensive expertise and experience and access to critical R&D facilities. Universities provide a wellspring of innovative ideas while industry provides the venue to integrate the expertise, experience, and ideas into commercial practice.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗