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At least 775 records · Page 43

Accelerating Random Forest Classification on GPU and FPGA

Random Forests (RFs) are a commonly used machine learning method for classification and regression tasks spanning a variety of application domains, including bioinformatics, business analytics, and software optimization. While prior work has focused primarily on improving performance of the training of RFs, many applications, such as malware identification, cancer prediction, and banking fraud detection, require fast RF classification. In this work, we accelerate RF classification on GPU and FPGA. In order to provide efficient support for large datasets, we propose a hierarchical memory layout suitable to the GPU/FPGA memory hierarchy. We design three RF classification code variants based on that layout, and we investigate GPU- and FPGA-specific considerations for these kernels. Our experimental evaluation, performed on an Nvidia Xp GPU and on a Xilinx Alveo U250 FPGA accelerator card using publicly available datasets on the scale of millions of samples and tens of features, covers various aspects. First, we evaluate the performance benefits of our hierarchical data structure over the standard compressed sparse row (CSR) format. Second, we compare our GPU implementation with cuML, a machine learning library targeting Nvidia GPUs. Third, we explore the performance/accuracy tradeoff resulting from the use of different tree depths in the RF. Finally, we perform a comparative performance analysis of our GPU and FPGA implementations. Our evaluation shows that for high accuracy targets, our GPU implementation yields 5-9x speedup over CSR, and up to a 2x speedup over cuML.

FPGA, Xilinx FPGA, GPU, Random Forest classificati↗

COVID-19 biomarkers based on respiratory microbiome content

COVID-19 patient care management would greatly benefit from new tools that enable accurate assessment of disease severity and stage, potentially enabling a personalized medicine approach. Detection of the SARS-CoV-2 virus itself, or even quantitation of viral loads, is not sufficient for accurate assessment of disease state beyond diagnosis of infection [eg, doi:10.1093/cid/ciaa344]. Levels of usual suspect protein biomarkers associated with host response to infection [eg, C-reactive protein (CRP); cytokines like IL-6, TNF-alpha, and IL-10; complement proteins like C3a and C5a], and of individual blood cell types (eg, leukocytes, lymphocytes, and subsets thereof), show limited correlation with disease severity and stage, with high patient-to-patient and study-to-study variability [eg, doi:10.1093/cid/ciaa248]. High-dimensional panels of biomarkers should have greater predictive power and resilience to unavoidable sources of variability; however, their assembly from proteins and cell types is extremely difficult, due to technical limitations in analyte measurement, especially with regard to starting material requirements and detection sensitivity. Host response profiling through Next Generation Sequencing (NGS) of gene expression patterns (ie, RNA-Seq) is a promising approach, but at the time of this project there were only two publicly available datasets of relevance [doi:10.1093/cid/ciaa203, doi:10.1080/22221751.2020.1747363], and close inspection of them revealed that each had at least one major flaw that severely undermined its value in supporting robust analysis of host response to SARS-CoV- 2 infection. However, the first of these studies [doi:10.1093/cid/ciaa203] fortuitously collected NGS data not only from host cells, but also from bacteria present in bronchoalveolar lavage fluid (BALF) recovered from COVID-19 patients; and because the respiratory microbiome (in terms of bacterial species content) is far less complex than the human transcriptome, the NGS data collected were sufficient to provide coverage depth supporting robust analysis. Surprisingly, the authors of the study did not carry out a detailed analysis of these data and their potential for revealing important new information about COVID-19. Therefore, we carried out a meta-analysis of the dataset as a first step in evaluating the potential for profiling of respiratory microbiome dynamics as a means of accurately assessing COVID-19 disease state.

59 BASIC BIOLOGICAL SCIENCES↗

Evaluating Offshore Infrastructure Integrity

Drilling in the offshore environment involves a complex network of infrastructure including pipelines, platforms, rigs, subsea installations, ports, and terminals. Government and industry partners have developed this network over many decades and it remains a critical part of the United States (U.S.) energy portfolio. Many of the major components of this system have been designed with a 20- to 30-year lifespan, yet consistent and growing energy demands support the need to extend the design life of existing infrastructure or repurpose it for secondary needs (i.e. enhanced oil recovery, carbon storage, and new wells). As a result, a growing portion of the offshore infrastructure in the U.S. is approaching or has exceeded its original design life. A critical step in ensuring the continued safe and effective operation of offshore infrastructure is developing a comprehensive understanding of the state of offshore infrastructure and the factors that effect it. The purpose of this project is to assess the current state of existing infrastructure and identify the factors involved in infrastructure degradation through the development and application of big data analytics, machine learning, and advanced spatio-temporal analysis. The project leverages existing data at NETL and combines it with new information on offshore oil and gas structures and the ambient offshore environment in an effort to identify patterns associated with infrastructure integrity. Building on the identified trends and patterns, this project incorporates exploratory analytics and spatial analysis tools in conjunction with machine learning and statistical models to characterize the condition of existing platforms in the offshore environment and predict their risk of failure.

02 PETROLEUM↗

Ribbon Wrinkling Origin and Its Effect on Tape-Wound Core Shape

Improved understanding of advanced manufacturing techniques is needed to fabricate next- generation soft magnetic tape-wound cores. These utilize metal amorphous nano-composites (MANCs) in the form of long thin ribbons. MANCs exhibit attractive soft magnetic properties for use in high frequency and high power density magnetic components. Of particular interest here, the permeability and hysteresis of MANC ribbons can be tuned in a strain annealing process. An unexpected consequence is that wider ribbons develop longitudinal wrinkle patterns. This can substantially reduce the tape-wound core stacking factor. However, when winding a wrinkled ribbon into a toroidal core, the wrinkles can completely flatten, or crinkle. By this phenomenon, the stacking factor can be recovered. To understand the crinkling effect we have developed analytical and finite element analysis (FEA) models. Experiments with known boundary conditions demonstrate the transition from wrinkled to crinkled versus winding curvature. The models utilize an elastic modulus measured via ribbon tensile testing and a ribbon thickness value measurement made by profilometry. The analytical model provides insight into the crinkling effect but cannot explain the length of the transition region from wrinkling to crinkling. With FEA, we successfully predict the transition region and depending on wrinkling amplitude can determine when a ribbon will wind into a useable core. Such mechanics-based insight provides critical feedback for allowable processing parameters in the strain annealing process.

20 FOSSIL-FUELED POWER PLANTS↗

Characterizing Hydraulic Fracture Propagation Before Fracture Hits

Estimating the distance from hydraulic fracture tip to monitor well can be very useful for fracture characterization, well spacing optimization, and preventing parent-child well interference. Heart-shape signal is referred to as the extensional precursor of fracture hit recorded by cross-well strain measurements and can be served as a vital tool to make such estimation. This study incorporates the 3D Displacement Discontinuity Method to understand the impact of fracture geometry and monitor well offset on the heart-shape signal’s characteristics. Results from numerical simulation and analytical solutions reveal a strong linear correlation between the spatial extent of heart shape signal and fracture tip distance. This relationship was further developed to predict tip distance using field data from the Hydraulic Fracture Test Site 2. A reasonable approximation result from field data further validates the methodology. In addition, it is worth noting that the estimation accuracy depends on the ratio between fracture dimension and tip distance. The findings of this study offer a novel approach for real-time monitoring and characterizing hydraulic fracture propagation, which can be further used for well spacing optimization in unconventional and Enhanced Geothermal System reservoir development, as well as cap rock integrity monitoring for carbon sequestration projects.

Jin, Ge↗

COVID-19 Joint Pandemic Modeling and Analysis Platform

The non-pharmaceutical intervention to reduce the impact and spread of COVID-19 requires the development of policies and guidance through a collaborative effort among government, academia, medicine, and citizens. To operationalize this effort, we have developed an all-encompassing situational awareness platform that can process multi-modal and multi-source data allowing informed decision making. Besides, showing the current spread of infection, the platform also captures the impact of human dynamics on the infection spread, location, and availability of critical infrastructure, prediction, and high-performance computing driven simulation. The platform is extensible, allowing third-party integration and services to consume the curated data and analytics in near real-time. We believe the platform will augment critical decision making for reducing the impact and spread of the pandemic.

Thakur, Gautam↗

Statistical learning for predicting density–matrix-based electron dynamics

In this study, we consider the problem of learning density-dependent molecular Hamiltonian matrices from time series of electron density matrices, all in the context of Hartree–Fock theory. Prior work developed a solution to this problem for small molecular systems with density and Hamiltonian matrices of size at most 6 × 6. Here, using a battery of techniques, we scale prior methods to larger molecular systems with, for example, 29 × 29 matrices. This includes systems that either have more electrons or are expressed in large basis sets such as 6-311++G**. Scaling the method to larger systems enhances its relevance for realistic applications in chemistry and physics. To achieve this scaling, we apply dimensionality reduction, ridge regression and analytic computation of Hessians. Through the combination of these techniques, we are able to learn Hamiltonians by minimizing an objective function that encodes local propagation error. Importantly, these learned Hamiltonians can then be used to predict electron dynamics for thousands of steps: When we use our learned Hamiltonians to numerically solve the time-dependent Hartree–Fock equation, we obtain predicted dynamics that are in close quantitative agreement with ground truth dynamics. This includes field-off trajectories similar to the training data and field-on trajectories outside of the training data.

59 BASIC BIOLOGICAL SCIENCES↗

Understanding the Transport Properties of Methane–Hydrogen Mixtures under the Interior Conditions of Ice Giants

Inaccuracy in our knowledge of the transport properties of relevant mixtures under planetary interior conditions is a roadblock in predicting the observable properties of planets in our solar system and beyond. In this work, we investigate methane–hydrogen mixtures using data sets obtained from density functional theory calculations for the electronic structure, combined with molecular dynamics simulations for the ions for a wide range of pressure and temperature. Hydrogen concentration significantly affects the equation of state (EOS) but has little influence on transport properties. We provide an analytical expression to model thermal EOS and transport properties as a function of hydrogen content, with the maximum deviation observed at low P–T conditions. These insights are particularly relevant to improve the planetary models and enhance our ability to predict the properties of “ice” giants and beyond.

Methane↗

Synthesis of wafer-scale SWCNT forests with remarkably invariant structural properties in a bulk-diffusion-controlled kinetic regime

Robust synthesis of vertically aligned carbon nanotubes (VACNT) at large scale is required to accelerate deployment of numerous cutting-edge devices to emerging commercial applications. To address this need, this work demonstrates that the structural characteristics of single-walled CNTs (SWCNTs) produced in a growth regime dominated by bulk diffusion of the gaseous carbon precursor are remarkably invariant over a broad range of process conditions (precursor concentration increased up to 30-fold, catalyst substrate area from 1 cm 2 to 180 cm 2 , growth pressure from 20 to 790 mbar, and gas flowrates up to 8-fold). A simple growth kinetics model is derived that accounts for both reactant bulk diffusion and competing byproduct formation in the presence of excess hydrogen, which quantitatively reproduces the experimental data in the entire isothermal parameter space. The model enables critical predictions for process scale-up optimization including a potential 6-fold increase in CNT production rate, a ~90% carbon conversion efficiency in select conditions, and elimination of reaction rate decay observed at high pressures by using a hydrogen-free growth environment. This model-guided opportunity to substantially improve synthesis throughput and efficiency, in conjunction with the remarkably invariant CNT properties, is appealing for reliable VACNT device fabrication at both small and industrial scales.

36 MATERIALS SCIENCE↗

Self-supervised and multi-fidelity learning for extended predictive soil spectroscopy

Infrared spectroscopy is a cost-effective, non-destructive, and environmentally benign technology that is increasingly recognized as an important solution for meeting the global demand for soil data. While both near-infrared (NIR) and mid-infrared (MIR) diffuse reflectance spectroscopy enable rapid estimation of soil properties, they present a significant trade-off: NIR offers superior scalability and lower operational costs, whereas MIR provides higher analytical fidelity by capturing fundamental molecular vibrations. In this study, we propose a self-supervised, multi-fidelity learning framework designed to bridge this gap. Our approach leverages large-scale MIR spectral libraries to learn a compact, transferable latent representation, into which NIR spectra are subsequently aligned for downstream prediction. The workflow consists of pretraining a latent model on a large MIR library, adapting the representation using a smaller paired NIR–MIR dataset, and evaluating generalization on an independent external test set. Across a range of chemical and physical soil properties, we found that MIR-derived embeddings improved prediction accuracy relative to baseline models that used raw MIR inputs. Predictions derived from the spectrum conversion (NIR to MIR) task did not match the performance of the original MIR spectra but were similar or superior to predictive performance of NIR-only models, suggesting the unified spectral latent space can effectively leverage the larger and more diverse MIR dataset for prediction of soil properties not well represented in current NIR libraries.

54 ENVIRONMENTAL SCIENCES↗

Surface Energies and Structure of Salt–Brine Interfaces

Permeability of salt formations is controlled by the equilibrium between the salt–brine and salt–salt interfaces described by the dihedral angle, which can change with the composition of the intergranular brine. In this work, classical molecular dynamics (MD) simulations were used to investigate the structure and properties of the salt–brine interface to provide insight into the stability of salt systems. Mixed NaCl–KCl brines were investigated to explore differences in ion size on the surface energy and interface structure. Nonlinearity was noted in the salt–brine surface energy with increasing KCl concentration, and the addition of 10% KCl increased surface energies by 2–3 times (5.0 M systems). Size differences in Na+ and K+ ions altered the packing of dissolved ions and water molecules at the interface, impacting the surface energy. Additionally, ions at the interface had lower numbers of coordinating water molecules than those in the bulk and increased hydration for ions in systems with 100% NaCl or 100% KCl brines. Ultimately, small changes in brine composition away from pure NaCl altered the structure of the salt–brine interface, impacting the dihedral angle and the predicted equilibrium permeability of salt formations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Streamlining heterologous expression of top carbonic anhydrases in Escherichia coli : bioinformatic and experimental approaches

Carbonic anhydrase (CA) enzymes facilitate the reversible hydration of CO 2 to bicarbonate ions and protons. Identifying efficient and robust CAs and expressing them in model host cells, such as Escherichia coli, enables more efficient engineering of these enzymes for industrial CO 2 capture. However, expression of CAs in E. coli is challenging due to the possible formation of insoluble protein aggregates, or inclusion bodies. This makes the production of soluble and active CA protein a prerequisite for downstream applications. In this study, we streamlined the process of CA expression by selecting seven top CA candidates and used two bioinformatic tools to predict their solubility for expression in E. coli. The prediction results place these enzymes in two categories: low and high solubility. Our expression of high solubility score CAs (namely CA5-SspCA, CA6-SazCAtrunc, CA7-PabCA and CA8-PhoCA) led to significantly higher protein yields (5 to 75 mg purified protein per liter) in flask cultures, indicating a strong correlation between the solubility prediction score and protein expression yields. Furthermore, phylogenetic tree analysis demonstrated CA class-specific clustering patterns for protein solubility and production yields. Unexpectedly, we also found that the unique N-terminal, 11-amino acid segment found after the signal sequence (not present in its homologs), was essential for CA6-SazCA activity. Overall, this work demonstrated that protein solubility prediction, phylogenetic tree analysis, and experimental validation are potent tools for identifying top CA candidates and then producing soluble, active forms of these enzymes in E. coli. The comprehensive approaches we report here should be extendable to the expression of other heterogeneous proteins in E. coli.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advanced Electronic Structure Theories for Strongly Correlated Ground and Excited States

The aim of this project was to create widely applicable, numerically robust, and systematically improvable multireference theories based on the Driven Similarity Renormalization Group (DSRG). The DSRG is a many-body formalism recently developed in our lab that maps a complex problem involving strongly and weakly interacting electrons to a simpler one in which a few electrons interact strongly via "renormalized" interactions. During this project, we focused our efforts on developing a multireference version of the DSRG (MR-DSRG) applicable to a wide range of problems in theoretical chemistry, including the computation of global ground and excited potential energy surfaces, spin-splittings in transition metal complexes and predicting the interaction of near-degenerate electronically excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Analytical Model of Erosive Wear of BioMass Comminution Components

An analytical erosion model that relates critical process parameters (speed and impingement angle) to critical material attributes of inorganic mineral species in feedstock (density, size, aspect ratio) and substrate (hardness, toughness, and fatigue ductility) was applied to model wear in pretreatment milling operations. Results of the model were compared to experimental measurements of wear produced using the Accelerated Wear Test (AWT) rig at Idaho National Laboratory (INL). Results showed that there is good agreement between predicted and measured performance, and that a quality-by-design (QbD) tool can be developed to predict component reliability based on scientific engineering principles in lieu of trial-and-error approaches.

09 BIOMASS FUELS↗

Review and meta-analysis of electron temperatures from high-intensity laser–solid interactions

The accelerated electron spectrum from high-intensity laser–solid interaction is often conveniently described using a Boltzmann distribution, whose temperature is known within the field as the hot-electron temperature. The importance of the electron temperature is highlighted by the sheer number of experimental and simulation studies on the subject over the past three decades. Recently, multi-kJ, multi-ps pulses have yielded electron spectra with temperatures far beyond the expected ponderomotive result. Expressions that predict the electron temperature considering laser parameters beyond intensity and wavelength have been developed, albeit using small datasets. In this review, we present what is, to the best of our knowledge, the largest dataset of electron temperatures gathered from experimental measurements and particle-in-cell simulations. This dataset allows us to compare existing analytical and empirical hot-electron temperature scaling models over a wide parameter range. We also develop new scaling models that incorporate the laser pulse duration of the laser and the plasma scale length. Three models that include pulse-duration and scale length dependence are especially successful at predicting both simulated and experimental data. The dataset will soon be made publicly available to encourage further investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Investigation of $\gamma$-irradiated polyvinylidene fluoride and its acute toxicity

Polyvinylidene fluoride (PVDF) is an industrial polymer with many applications. The EPR spectrum of polyvinylidene fluoride (PVDF) irradiated by γ-rays at low temperature (-196°C) provides evidence for the presence of radicals formed by loss of a fluorine atom from PVDF, and polyenyl radicals. Polyenyl radicals dominate in the polymer irradiated at room temperature. Peroxide radicals formed as a result of oxidation of primary free radicals by atmospheric oxygen are observed in the EPR spectrum of a polymer irradiated in air, or when air is introduced to a polymer irradiated in a vacuum. Carbonization and oxidation of γ-irradiated PVDF were observed in the XPS spectrum. A model for polymer degradation based on correlated G3(MP2) molecular orbital theory electronic structure calculations is described in this report. The presence of HF in the products and a low yield of products with the composition CxFyHz indicate the absence of noticeable thermal destruction of the main polymer chain upon heating to 220°C of both the initial and γ-irradiated PVDF. Although any HF released during the PVDF dehydrofluorination would be toxic, a study of the acute toxicity of γ-irradiated PVDF showed that the polymer does not exhibit toxicity after a single intragastric route of administration to mice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoredox Catalysis with Spin Magnetic Field Effects: A Scheme for Chiral Resolution

Quantities that break both mirror symmetry and time-reversal symmetry, such as the orbital angular momentum, are known to connect molecular chirality with an applied magnetic field. This concept has led to observations such as magneto-chiral dichroism and chirality-induced spin selectivity (CISS). However, being small, these effects often require additional amplification procedures such as flow chemistry to achieve bulk enantioseparation. In this work, we demonstrate how the magnetic field effect on photogenerated radical pairs, which also breaks time-reversal symmetry, can be harnessed for enantiopurification. Fundamental to this process is the collective decay of the singlet and triplet radical-pair states made possible by an applied magnetic field. Because opposite enantiomers exhibit spin-orbit coupling matrix elements of opposite signs, the singlet and triplet decay channels interfere constructively in one enantiomer. Meanwhile, molecules of the other enantiomer are funnelled into the first enantiomer through excited-state chirality inversion, achieving (dynamic kinetic) chiral resolution. Using an axially chiral binaphthyl derivative and a borane photosensitizer as prototype, we predict an appreciable enantiomeric excess (e.e.) of 90% to be possible at steady state, attained within hundreds of milliseconds when irradiated by a laser. Importantly, our analytical results showcase regimes of perfect enantioselectivity (100% e.e.), accessible by further chemical optimization of the photosensitizer for which general strategies are discussed. Altogether, this work illustrates a so-far untapped but powerful control knob for photoredox catalysis based on spin chemistry principles.

Magnetic properties↗