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At least 1,009 records · Page 56

Impact of genotype‐calling methodologies on genome‐wide association and genomic prediction in polyploids

Abstract Discovery and analysis of genetic variants underlying agriculturally important traits are key to molecular breeding of crops. Reduced representation approaches have provided cost‐efficient genotyping using next‐generation sequencing. However, accurate genotype calling from next‐generation sequencing data is challenging, particularly in polyploid species due to their genome complexity. Recently developed Bayesian statistical methods implemented in available software packages, polyRAD, EBG, and updog, incorporate error rates and population parameters to accurately estimate allelic dosage across any ploidy. We used empirical and simulated data to evaluate the three Bayesian algorithms and demonstrated their impact on the power of genome‐wide association study (GWAS) analysis and the accuracy of genomic prediction. We further incorporated uncertainty in allelic dosage estimation by testing continuous genotype calls and comparing their performance to discrete genotypes in GWAS and genomic prediction. We tested the genotype‐calling methods using data from two autotetraploid species, Miscanthus sacchariflorus and Vaccinium corymbosum , and performed GWAS and genomic prediction. In the empirical study, the tested Bayesian genotype‐calling algorithms differed in their downstream effects on GWAS and genomic prediction, with some showing advantages over others. Through subsequent simulation studies, we observed that at low read depth, polyRAD was advantageous in its effect on GWAS power and limit of false positives. Additionally, we found that continuous genotypes increased the accuracy of genomic prediction, by reducing genotyping error, particularly at low sequencing depth. Our results indicate that by using the Bayesian algorithm implemented in polyRAD and continuous genotypes, we can accurately and cost‐efficiently implement GWAS and genomic prediction in polyploid crops.

59 BASIC BIOLOGICAL SCIENCES↗

Leveraging public AI tools to explore systems biology resources in mathematical modeling

Predictive mathematical modeling is an essential part of systems biology and is interconnected with information management. Systems biology information is often stored in specialized formats to facilitate data storage and analysis. These formats are not designed for easy human readability and thus require specialized software to visualize and interpret results. Therefore, comprehending modeling and underlying networks and pathways is contingent on mastering systems biology tools, which is particularly challenging for users with no or little background in data science or system biology. To address this challenge, we investigated the usage of public Artificial Intelligence (AI) tools in exploring systems biology resources in mathematical modeling. We tested public AI’s understanding of mathematics in models, related systems biology data, and the complexity of model structures. Our approach can enhance the accessibility of systems biology for non-system biologists and help them understand systems biology without a deep learning curve.

59 BASIC BIOLOGICAL SCIENCES↗

Three-Dimensional Permeability of Thick-Section Glass Fabric Reinforced Polymer Composite by Vacuum-Assisted Resin Infusion Molding

Abstract Determination of permeability of thick-section glass fabric preforms with fabric layers of different architectures is critical for manufacturing large, thick composite structures with complex geometry, such as wind turbine blades. The thick-section reinforcement permeability is inherently three-dimensional and needs to be obtained for accurate composite processing modeling and analysis. Numerical simulation of the liquid stage of vacuum-assisted resin infusion molding (VARIM) is important to advance the composite manufacturing process and reduce processing-induced defects. In this research, the 3D permeability of thick-section E-glass fabric reinforcement preforms is determined, and the results are validated by a comparison between flow front progressions from experiments and from numerical simulations using ansys fluent software. The orientation of the principal permeability axes were unknown prior to experiments. The approach used in this research differs from those in literature in that the through-thickness permeability is determined as a function of flow front positions along the principal axes and the in-plane permeabilities and is not dependent on the inlet radius. The approach was tested on reinforcements with fabric architectures which vary through-the-thickness direction, such as those in a spar cap of a wind turbine blade. The computational simulations of the flow-front progression through-the-thickness were consistent with experimental observations.

Engineering↗

SeeQ: A Programming Model for Portable Data-Driven Building Applications

This paper introduces SeeQ, a programming model and an abstraction framework that facilitates the development of portable data- driven building applications. Data-driven approaches can provide insights into building operations and guide decision-making to achieve operational objectives. Yet the configuration of such applications per building requires extensive effort and tacit knowledge. In SeeQ, we propose a portable programming model and build a software system that enables self-configuration and execution across diverse buildings. The configuration of each building is captured in a unified data model - in this paper, we work with the Brick ontology without loss of generality. SeeQ focuses on the distinction between the application logic and the configuration of an application against building-specific data inputs and systems. We test the proposed approach by configuring and deploying a diverse range of applications across five heterogeneous real-world buildings. The analysis shows the potential of SeeQ to significantly reduce the efforts associated with the delivery of building analytics.

analytics↗

SAM Software Quality Assurance Plan Implementation and NQA-1 Assessment

The System Analysis Module (SAM) is an advanced and modern system analysis tool being developed at Argonne National Laboratory under the U.S. DOE Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. As a modern-day software, SAM development included efforts to follow best practices in software development. These best practices include version control using git, independent reviews of development activities, and detailed descriptions of developments and bug fixes using the GitLab issue and merge request system. In Fiscal Year 2023 (FY23), the SAM development team set out to formalize a Software Quality Assurance (SQA) program that allowed industry partners to credit the informal steps being taken by the SAM development team to ensure the quality of the software. As part of formalizing an SQA program, a SQA Plan (SQAP) was developed, implemented, and assessed. The SAM SQAP targets compliance with NQA-1-2008/2009 Addenda. The SQAP builds on the MOOSE SQAP and the Argonne SSQAPP while accounting for the needs of the multi-organization SAM development team. Modifications to the SAM repository structure, including a new testing system, updated test cases, and the development of an internal website, facilitate the implementation of the SAM SQAP. The initial assessment of the SAM SQAP indicated that the SAM SQAP was adequately and effectively implemented and additional work was required to improve the compliance of the SAM SQAP with NQA-1 2008/2009 Addenda. Several improvements to the SQAP have already been drafted to address these assessments and future work is planned to further improve the SAM SQAP in support of end-user needs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Fitting Matérn smoothness parameters using automatic differentiation

The Mat$\acute{e}$rn covariance function is ubiquitous in the application of Gaussian processes to spatial statistics and beyond. Perhaps the most important reason for this is that the smoothness parameter $\nu$ gives complete control over the mean-square differentiability of the process, which has significant implications for the behavior of estimated quantities such as interpolants and forecasts. Unfortunately, derivatives of the Mat$\acute{e}$rn covariance function with respect to $\nu$ require derivatives of the modified second-kind Bessel function $K$ $\nu$ with respect to $\nu$. While closed form expressions of these derivatives do exist, they are prohibitively difficult and expensive to compute. For this reason, many software packages require fixing $\nu$ as opposed to estimating it, and all existing software packages that attempt to offer the functionality of estimating $\nu$ use finite difference estimates for $\partial$ $\nu$ $K$ $\nu$ . In this work, we introduce a new implementation of $K$$\nu$ that has been designed to provide derivatives via automatic differentiation (AD), and whose resulting derivatives are significantly faster and more accurate than those computed using finite differences. Here, we provide comprehensive testing for both speed and accuracy and show that our AD solution can be used to build accurate Hessian matrices for second-order maximum likelihood estimation in settings where Hessians built with finite difference approximations completely fail.

97 MATHEMATICS AND COMPUTING↗

Learning-Accelerated ADMM for Distributed DC Optimal Power Flow

We suggest a novel data-driven method to accelerate the convergence of Alternating Direction Method of Multipliers (ADMM) for solving distributed DC optimal power flow (DC-OPF) where lines are shared between independent network partitions. Using previous observations of ADMM trajectories for a given system under varying load, the method trains a recurrent neural network (RNN) to predict the converged values of dual and consensus variables. Given a new realization of system load, a small number of initial ADMM iterations is taken as input to infer the converged values and directly inject them into the iteration. We empirically demonstrate that the online injection of these values into the ADMM iteration accelerates convergence by a significant factor for partitioned 14-, 118-and 2848-bus test systems under differing load scenarios. The proposed method has several advantages: it maintains the security of private decision variables inherent in consensus ADMM; inference is fast and so may be used in online settings; RNN-generated predictions can dramatically improve time to convergence but, by construction, can never result in infeasible ADMM subproblems; it can be easily integrated into existing software implementations. While we focus on the ADMM formulation of distributed DC-OPF in this paper, the ideas presented are naturally extended to other distributed optimization problems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Hardware In the Loop for Demand Flexibility (HIL4DF) v1.0

The software package in question is a collection of simulation models in the Modelica language, representing a variety of mechanical system designs and envelope conditions related to LBL's FLEXLAB facility. The collection of models also features multiple controls sequences that can be simulated with the FLEXLAB model to simulate different demand flexibility scenarios. Additionally, this package will feature datasets from 3 experimental tests, used for calibration, validation and comparison against the Modelica models, this includes weather data that can be used to replicate different scenarios in simulation across the same weather conditions experienced in real experiments. Given FLEXLAB high level of instrumentation and available data, the models are calibrated across multiple measurement points, and thus results from the extension of this model to other climate zones or control sequences, would provide high level of confidence.

Huang, Weiping↗

Accomplishments of Sandia and Kitware CMake/CTest/CDash Contract for (FY2017-2020)

We describe the accomplishments jointly achieved by Kitware and Sandia over the fiscal years 2016 through 2020 to benefit the Advanced Scientific Computed (ASC) Advanced Technology Development and Mitigation (ATDM) project. As a result of our collaboration, we have improved the Trilinos and ATDM application developer experience by decreasing the time to build, making it easier to identify and resolve build and test defects, and addressing other issues . We have also reduced the turnaround time for continuous integration (CI) results. For example, the combined improvements likely cut the wall clock time to run automated builds of Trilinos posting to CDash by approximately 6x or more in many cases. We primarily achieved these benefits by contributing changes to the Kitware CMake/CTest/CDash suite of open source software development support tools. As a result, ASC developers can now spend more time improving code and less time chasing bugs. And, without this work, one can argue that the stabilization of Trilinos for the ATDM platforms would not have been feasible which would have had a large negative impact on an important internal FY20 L1 milestone.

97 MATHEMATICS AND COMPUTING↗

Learning-Accelerated ADMM for Distributed DC Optimal Power Flow

We propose a novel data-driven method to accelerate the convergence of Alternating Direction Method of Multipliers (ADMM) for solving distributed DC optimal power flow (DC-OPF) where lines are shared between independent network partitions. Using previous observations of ADMM trajectories for a given system under varying load, the method trains a recurrent neural network (RNN) to predict the converged values of dual and consensus variables. Given a new realization of system load, a small number of initial ADMM iterations is taken as input to infer the converged values and directly inject them into the iteration. We empirically demonstrate that the online injection of these values into the ADMM iteration accelerates convergence by a significant factor for partitioned 14-, 118- and 2848-bus test systems under differing load scenarios. The proposed method has several advantages: it maintains the security of private decision variables inherent in consensus ADMM; inference is fast and so may be used in online settings; RNN-generated predictions can dramatically improve time to convergence but, by construction, can never result in infeasible ADMM subproblems; it can be easily integrated into existing software implementations. While we focus on the ADMM formulation of distributed DC-OPF in this paper, the ideas presented are naturally extended to other distributed optimization problems.

alternating direction method of multipliers↗

The Dark Energy Spectrographic Instrument (DESI) Guide-Focus Assembly

The specific research of the DESI project is to study in detail the expansion history of the Universe over the past 10 billion years. In order to do this, the project designed, fabricated, tested and commissioned the DESI instrument which has been deployed at the Mayall Telescope at the Kitt Peak National Observatory near Tucson, Arizona. The DESI project was conducted by approximately 30 US and foreign national laboratories. Our CRADA with the The Institut de Física d’Altes Energies (IFAE) in Barcelona (Spain) involved both research planning for eventual observing on the DESI telescope; and in providing hardware jointly designed by LBNL and IFAE; ten guide and focus sensor systems (GFAs) that either provide feedback to the Mayall telescope tracking system or provide focus position information to the DESI corrector hexapod. The key major goals of this CRADA were achieved.For survey planning, Drs. Fernandez, Fosalba, Garcia-Bellido, and Gaztañaga were all important contributors to the working groups to which they were assigned. Their application of redshift techniques, development of simulations to support target selection, exploration of the use of alternative observables to extract cosmological information like AP and void statistics, and the use of PAU data to assist in the optimization of targeting selections have been vital in the early planning for targets during commissioning. The major role in the project involved Drs. Castander, Miquel, Padilla, and Sànchez. They were all directly involved with the development of the Guide-Focus Assembly (GFA) hardware, software and filter validation. In order to accomplish the goals of the DESI Project, the Mayall telescope must track DESI targeted galaxies for up to 15 minutes and the DESI corrector must be repositioned on its hexapod system for different telescope orientations. The guide and focus assemblies (GFA) provide in this information. There are ten GFA modules on the focal plane, six providing tracking information and four providing focus information. A common GFA design supports both functions by a simple switching of its operating mode. IFAE designed, fabricated, tested and delivered twelve GFAs. Once received at LBNL, the GFAs were integrated with the focal plane. This was an iterative process as the GFA’s were delivered as they were made. Our working relationship with the IFAE scientists and engineers was remarkable given the distance and time zone issues. The GFAs have performed extremely well during the commissioning phase of the instrument.

79 ASTRONOMY AND ASTROPHYSICS↗

Estimation of process steady state with autoregressive models and Bayesian inference

To improve efficiency, separations engineers will typically design process circuits containing recirculating streams, which mix one or more of the process outputs with the feed material. Doing so can improve efficiency, but will cause a delay in the system reaching steady state conditions until the recirculating load mass flows stabilize. In testing separation circuits, engineers will often test a variety of factors and complete an analysis from sample results. Knowledge of if a process is at steady state, as well as the steady state conditions of a process, is essential for a valid techno-economic analysis. However, the definition of process steady state is often poorly defined, or does not include uncertainty quantification. If the performance of a process operating under two different sets of conditions are compared, an engineer who does not test for steady state or quantify steady state conditions risks producing a faulty analysis. In this work, a Bayesian statistical method for testing if all streams are at steady state is further motivated and then derived. Then after testing for steady state, the same model is used with a prior distribution that enforces a steady state assumption to estimate steady state conditions. Further, these methods were validated in a solvent extraction pilot plant where steady state conditions for all outflows were inferred with uncertainty quantification. Analysis is completed with functions available to the reader as part of the BayesMassBal (V 1.1.0) software package written in R.

01 COAL, LIGNITE, AND PEAT↗

ObstacleSense: Low-Power Neuromorphic Vision for Corridor Obstacle Awareness in Low-Level ADAS

The automotive industry’s pursuit of Level 5 autonomy is constrained by substantial perception-compute power requirements, often reaching 1, 000 + watts in full autonomy stacks. Reducing this energy burden requires rethinking perception not only at the high-end autonomy level, but also at the foundational Advanced Driver Assistance Systems (ADAS) level where low-power, safety-critical sensing can have broad impact. Neuromorphic vision provides a promising starting point: HD Dynamic Vision Sensors (DVS) can operate below 100 mW at the sensor level by reporting only asynchronous brightness changes. However, low-power sensing alone is insufficient if downstream perception reintroduces dense, energy-intensive computation. In particular, many event-driven object-detection pipelines still rely on CNN backbones, while purely spiking alternatives often trade away accuracy or ignore deployment constraints. We introduce ObstacleSense, a highly compact, CNN-free hybrid ANN–SNN framework for Level 0–1 forward-corridor obstacle awareness. Instead of performing full-scene object detection with a convolutional feature backbone, ObstacleSense targets the safety-critical question of whether the ego corridor is occupied and how far the nearest obstacle is. The architecture combines polarity-conditioned event encoding, lightweight temporal spiking dynamics, axial spatial mixing, and coarse-to-fine range estimation within a regular fixed-grid compute pattern. This design avoids the dense CNN backbone commonly used in event-based detection while maintaining a small state footprint suitable for eventual small-FPGA deployment. Before hardware mapping, we evaluate the software implementation using a model-side power proxy derived from MACs, weight and activation traffic, and spiking state updates under shared FP16 assumptions. On simulated CARLA event corpora, the deployment-oriented model achieves 0.9464 objectness F1, 0.9978 grid-level mAP, and 0.8987 m distance Mean Absolute Error at an estimated 1.92 mW proxy cost, while maintaining performance on unseen generalization test sequences.

Johnson-Scott, Zac [ORNL]↗

Performance portable ice-sheet modeling with MALI

High-resolution simulations of polar ice sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth system models for probabilistic sea-level projections. These simulations often require a massive amount of memory and computation from large supercomputing clusters to provide sufficient accuracy and resolution; therefore, it has become essential to ensure performance on these platforms. Many of today’s supercomputers contain a diverse set of computing architectures and require specific programming interfaces in order to obtain optimal efficiency. In an effort to avoid architecture-specific programming and maintain productivity across platforms, the ice-sheet modeling code known as MPAS-Albany Land Ice (MALI) uses high-level abstractions to integrate Trilinos libraries and the Kokkos programming model for performance portable code across a variety of different architectures. In this article, we analyze the performance portable features of MALI via a performance analysis on current CPU-based and GPU-based supercomputers. The analysis highlights not only the performance portable improvements made in finite element assembly and multigrid preconditioning within MALI with speedups between 1.26 and 1.82x across CPU and GPU architectures but also identifies the need to further improve performance in software coupling and preconditioning on GPUs. We perform a weak scalability study and show that simulations on GPU-based machines perform 1.24–1.92x faster when utilizing the GPUs. The best performance is found in finite element assembly, which achieved a speedup of up to 8.65x and a weak scaling efficiency of 82.6% with GPUs. We additionally describe an automated performance testing framework developed for this code base using a changepoint detection method. The framework is used to make actionable decisions about performance within MALI. We provide several concrete examples of scenarios in which the framework has identified performance regressions, improvements, and algorithm differences over the course of 2 years of development.

54 ENVIRONMENTAL SCIENCES↗

Comparative Analysis of Thrombin Calibration Algorithms and Correction for Thrombin-α2macroglobulin Activity

Background: The thrombin generation (TG) test is useful for characterizing global hemostasis potential, but fluorescence substrate artifacts, such as thrombin-α2macroglobulin (T-α2MG) signal, inner filter effect (IFE), substrate consumption, and calibration algorithms have been suggested as sources of intra- and inter-laboratory variance, which may limit its clinical utility. Methods: Effects of internal vs. external normalization, IFE and T-α2MG on TG curves in normal plasma supplemented with coagulation factors, thrombomodulin, and tissue factor were studied using the Calibrated Automated Thrombinography (CAT; Diagnostica Stago, Parsippany, NJ, USA) and in-house software. Results: The various calibration methods demonstrated no significant difference in producing TG curves, nor increased the robustness of the TG assay. Several TG parameters, including thrombin peak height (TPH), produced from internal linear calibration did not differ significantly from uncalibrated TG parameters. Further, TPH values from internal linear and nonlinear calibration with or without T-α2MG correction correlated well with TPH from external calibration. Higher coefficients of variation (CVs) for TPH values were observed in both platelet-free and platelet-rich plasma with added thrombomodulin. Conclusions: Our work suggests minimal differences between distinct computational approaches toward calibrating and correcting fluorescence signals into TG levels, with most samples returning similar or equivalent TPH results.

59 BASIC BIOLOGICAL SCIENCES↗

Analysis of a Runtime Data Sharing Architecture over LTE for a Heterogeneous CAV Fleet

This paper describes a lightweight runtime architecture for telemetry, communication, and control of cars deployed with advanced driver assistance systems where a human is in the loop with the car, via an LTE connection. The system architecture supports both local control decisions based on car sensors and safety algorithms as well as high-level input from external systems that may provide insight into traffic state ahead of sensor data. Implementation of the architecture is done in ROS and depends on open-source software packages for runtime decoding of information from the vehicle’s controller area network (CAN) and integration of GPS data from accompanying sensors. The contribution of the paper is to describe the overall architecture, the data it can communicate to other systems, performance of the system at runtime, and challenges faced when deploying the architecture across a heterogeneous fleet. Preliminary results from analysis of test data will provide insights into whether the use of high-latency communication can be effective for societal-scale intelligent transportation systems when applied in future scenarios

Richardson, Alex↗

OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations

We present OpenAWSEM and Open3SPN2, new cross-compatible implementations of coarse-grained models for protein (AWSEM) and DNA (3SPN2) molecular dynamics simulations within the OpenMM framework. These new implementations retain the chemical accuracy and intrinsic efficiency of the original models while adding GPU acceleration and the ease of forcefield modification provided by OpenMM’s Custom Forces software framework. By utilizing GPUs, we achieve around a 30-fold speedup in protein and protein-DNA simulations over the existing LAMMPS-based implementations running on a single CPU core. We showcase the benefits of OpenMM’s Custom Forces framework by devising and implementing two new potentials that allow us to address important aspects of protein folding and structure prediction and by testing the ability of the combined OpenAWSEM and Open3SPN2 to model protein-DNA binding. The first potential is used to describe the changes in effective interactions that occur as a protein becomes partially buried in a membrane. We also introduced an interaction to describe proteins with multiple disulfide bonds. Using simple pairwise disulfide bonding terms results in unphysical clustering of cysteine residues, posing a problem when simulating the folding of proteins with many cysteines. We now can computationally reproduce Anfinsen’s early Nobel prize winning experiments by using OpenMM’s Custom Forces framework to introduce a multi-body disulfide bonding term that prevents unphysical clustering. Our protein-DNA simulations show that the binding landscape is funneled towards structures that are quite similar to those found using experiments. In summary, this paper provides a simulation tool for the molecular biophysics community that is both easy to use and sufficiently efficient to simulate large proteins and large protein-DNA systems that are central to many cellular processes. These codes should facilitate the interplay between molecular simulations and cellular studies, which have been hampered by the large mismatch between the time and length scales accessible to molecular simulations and those relevant to cell biology.

59 BASIC BIOLOGICAL SCIENCES↗

Characterization of the Redesigned Extended MITL for HERMES III

Modeling and simulation of the legacy HERMES III Magnetically Insulated Transmission Line (MITL) has been performed using EMPHASIS, an unstructured time-domain electromagnetic (UTDEM) particle-in-cell (PIC) simulation software. This design when used lost roughly half of its current before the pulse reached the load. The cause of the current loss in the MITL was found to be the vacuum impedance changes along the MITL. The MITL was then redesigned to maintain constant impedance and simulated in EMPHASIS once again. Following predicting simulation results, the new MITL was then built, installed, and tested, showing minimal current loss and good agreement with simulation and theoretical results, all of which are reported here. Additionally, an analysis of experimental voltage calculation techniques using cathode and anode currents is performed and compared to simulation results.

97 MATHEMATICS AND COMPUTING↗