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At least 253 records · Page 14

Achieving robust somatic mutation detection with deep learning models derived from reference data sets of a cancer sample

Accurate detection of somatic mutations is challenging but critical in understanding cancer formation, progression, and treatment. We recently proposed NeuSomatic, the first deep convolutional neural network-based somatic mutation detection approach, and demonstrated performance advantages on in silico data. In this study, we use the first comprehensive and well-characterized somatic reference data sets from the SEQC2 consortium to investigate best practices for using a deep learning framework in cancer mutation detection. Using the high-confidence somatic mutations established for a cancer cell line by the consortium, we identify the best strategy for building robust models on multiple data sets derived from samples representing real scenarios, for example, a model trained on a combination of real and spike-in mutations had the highest average performance. The strategy identified in our study achieved high robustness across multiple sequencing technologies for fresh and FFPE DNA input, varying tumor/normal purities, and different coverages, with significant superiority over conventional detection approaches in general, as well as in challenging situations such as low coverage, low variant allele frequency, DNA damage, and difficult genomic regions.

59 BASIC BIOLOGICAL SCIENCES↗

Advances in Geologic Disposal System Modeling and Shale Reference Cases

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (OFCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling (DOE 2011, Table 6). These priorities are directly addressed in the SFWST Generic Disposal Systems Analysis (GDSA) work package, which is charged with developing a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media (e.g., salt, granite, shale, and deep borehole disposal).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Comparative Assessment of Data-driven Process Models in Health Information Technology

Process mining for conformance analysis consists of comparing a reference process model against a data-driven process model generated via log files from information technology systems. However, in the absence of a complete reference process model, we found no suggested approaches in the literature to address the need for evaluating process conformance among different healthcare facilities to assess standardization of care. Our goal is to find similarities and dissimilarities in data-driven process models among US Veterans Health Administration (VHA) facilities that can be indicative of patient safety issues. Our hypothesis was that the analysis would not produce statistically significant differences in outcome. We present a unique implementation of conformance analysis in process mining that consists of combining process mining, process mapping and statistical metrics. We illustrate our approach by applying it to the analysis of two clinical radiology order process models generated from healthcare data provided by two similar facilities in the VHA. The comparative assessment showed that about 70% of the orders completed successfully and 30% were not completed due to policy and duplications. Our analysis found a good statistical correlation between both facilities, as the Spearman’s correlation coefficient between facilities for the frequency of cases per total hours was 0.87879, for the frequency of cases by state transition was 0.79702 and for the throughput time per state transition was 0.63582. Additional statistical analyses using the Mann-Whitney U test and the root mean square error both produced values that were not significant. The foregoing approach validated our hypothesis by demonstrating a good statistical correlation of data describing the flow of clinical radiology orders absent a credible reference model. Finding good agreement between both facilities was important in confirming that the clinical orders flow in a similar manner, suggesting standardization of care.

97 MATHEMATICS AND COMPUTING↗

Knowledge brokering on emissions modelling in Strategic Environmental Assessment of Estonian energy policy with special reference to the LEAP model

Strategic Environmental Assessment (SEA) serves as a platform for bringing together researchers, policy developers and other stakeholders to evaluate and communicate significant environmental and socio-economic effects of policies, plans and programmes. Quantitative computer models can facilitate knowledge exchange between various parties that strive to use scientific findings to guide policy-making decisions. The process of facilitating knowledge generation and exchange, i.e. knowledge brokerage, has been increasingly explored, but there is not much evidence in the literature on how knowledge brokerage activities are used in full cycles of SEAs which employ quantitative models. We report on the SEA process of the national energy plan with reflections on where and how the Long-range Energy Alternatives Planning (LEAP) model was used for knowledge brokerage on emissions modelling between researchers and policy developers. Our main suggestion is that applying a quantitative model not only in ex ante, but also ex post scenario modelling and associated impact assessment can facilitate systematic and inspiring knowledge exchange process on a policy problem and capacity building of participating actors. - Highlights: • We examine the knowledge brokering on emissions modelling between researchers and policy developers in a full cycle of SEA. • Knowledge exchange process can evolve at any modelling stage within SEA. • Ex post scenario modelling enables systematic knowledge exchange and learning on a policy problem.

54 ENVIRONMENTAL SCIENCES↗

Slycat™ User Manual

Slycat™ is a web-based system for performing data analysis and visualization of potentially large quantities of remote, high-dimensional data. Slycat™ specializes in working with ensemble data. An ensemble is a group of related data sets, which typically consists of a set of simulation runs exploring the same problem space. An ensemble can be thought of as a set of samples within a multi-variate domain, where each sample is a vector whose value defines a point in high-dimensional space. To understand and describe the underlying problem being modeled in the simulations, ensemble analysis looks for shared behaviors and common features across the group of runs. Additionally, ensemble analysis tries to quantify differences found in any members that deviate from the rest of the group. The Slycat™ system integrates data management, scalable analysis, and visualization. Results are viewed remotely on a user’s desktop via commodity web clients using a multi-tiered hierarchy of computation and data storage, as shown in Figure 1. Our goal is to operate on data as close to the source as possible, thereby reducing time and storage costs associated with data movement. Consequently, we are working to develop parallel analysis capabilities that operate on High Performance Computing (HPC) platforms, to explore approaches for reducing data size, and to implement strategies for staging computation across the Slycat™ hierarchy. Within Slycat™, data and visual analysis are organized around projects, which are shared by a project team. Project members are explicitly added, each with a designated set of permissions. Although users sign-in to access Slycat™, individual accounts are not maintained. Instead, authentication is used to determine project access. Within projects, Slycat™ models capture analysis results and enable data exploration through various visual representations. Although for scientists each simulation run is a model of real-world phenomena given certain conditions, we use the term model to refer to our modeling of the ensemble data, not the physics. Different model types often provide complementary perspectives on data features when analyzing the same data set. Each model visualizes data at several levels of abstraction, allowing the user to range from viewing the ensemble holistically to accessing numeric parameter values for a single run. Bookmarks provide a mechanism for sharing results, enabling interesting model states to be labeled and saved.

97 MATHEMATICS AND COMPUTING↗

SAM Code Development for Transient Safety Analyses of Fluoride-salt-cooled High-temperature Reactors

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. The molten-salt-cooled pebble-bed reactor, or pebble-bed FHR (PB-FHR) is a promising candidate among advanced nuclear reactor concepts with its improved passive safety characteristics and high thermal efficiency. To support the development and utilization of the SAM code for PB-FHR safety analysis, activities on SAM code enhancements, reference plant model developments, and code validations have been performed in the past a few years to support near-term industry and NRC needs. This report summarizes recent progress under DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program in SAM code development and demonstration for transient safety analysis of Fluoride-salt-cooled High-temperature Reactors. SAM capabilities has been significantly enhanced over the years to add FHR specific modeling features, including salt freezing and thawing, spherical core channel and pebble bed core modeling, solid-fluid thermal radiation, tritium transport and general species transport in fluids and solids, and the general code enhancements on solver schemes of point kinetics module and reactivity feedback models. A reference PB-FHR model is developed, based on publicly available information from Kairos Power’s generic FHR design and the University of California, Berkeley (UCB) Mk1 design. A reference reactor model is foundational to the methodologies employed by NRC to verify the adequacy of computer codes and evaluation models. The reference FHR model was utilized for a number of selected FHR design basis accidents, including station blackout, loss of heat sink, loss of flow, transient overpower, and overcooling events.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SU-F-T-276: Source Modeling and VMAT Quality Assurance Referring to the TrueBeam Representative Beam Data for Eclipse

Purpose: To study quality assurance (QA) of volumetric modulated arc therapy (VMAT) after the 6MV and 10MV photon beam source modeling, referring to the Varian TrueBeam representative beam data for Eclipse. Methods: The source model needs specific measured beam data, such as PDDs and profiles, diagonal profile, output factors (OFs), and MLC transmission factor (TF) and dosimetric leaf gap (DLG), et al. We downloaded the representative data from myVarian website, which includes TrueBeam 4MV-15MV photon beam data and 6MeV-22MeV electron beam data in w2CAD file format for use with Eclipse and in Excel spreadsheet format for use in data comparison. The beam data in W2CAD format can be imported into the Eclipse system and calibrated for use, as appropriate. We used PTW MP3 water tank to measure the beam data in some typical field sizes, and compared the measured data with the representative data. We found that the PDDs, profiles and OFs are similar. However according to some papers and our measurements, we decided that our MLC TF and DLG are 1.58 and 1.33 (6MV), 1.79 and 1.57 (10MV), respectively. After we had configured the anisotropic analytical algorithm (AAA) with the representative data in Eclipse, we also have done dosimetric verification for 88 VMAT plans. Results: The end-to-end test procedures of VMAT were performed for 6MV and 10MV energy modes. The NE Farmer ion chamber mean measurements showed 1.2% (6MV, 38 cases) and 1.2% (10MV, 50 cases) between measurement and calculation; the Sun Nuclear ArcCheck mean measurements demonstrated gamma pass rates are as followings: 98.9%, 93.2%, 61.0% for 6MV, and 98.9%, 91.9%, 59.5% for 10MV, using 3%/3mm, 2%/2mm, 1%/1mm, 10% threshold criteria, respectively. Conclusion: The representative data is applicable to our TrueBeam for the VMAT plan, though our MLC factors are a little different, and its patientspecific QA is good.

60 APPLIED LIFE SCIENCES↗

Revisiting AMOC Transport Estimates From Observations and Models

Abstract Reference level assumptions used to calculate the Atlantic meridional overturning circulation transports at the RAPID and Meridional Overturning Variability Experiment (MOVE) observing arrays are revisited in an eddying ocean model. Observational transport calculation methods are complemented by several alternative approaches. At RAPID, the model transports from the observational method and the model truth (based on the actual model velocities) agree well in their mean and variability. There are substantial differences among the transport estimates obtained with various methods at the MOVE site. These differences result from relatively large and time‐varying reference velocities at depth in the model, not supporting a level‐of‐no‐motion. The methods that account for these reference velocities properly at MOVE produce transports that are in good agreement with the model truth. In contrast with the observational estimates, the model transport trends at MOVE and RAPID largely agree with each other on pentadal to multi‐decadal time scales.

Danabasoglu, Gokhan↗

Automatic and rapid calibration of urban building energy models by learning from energy performance database

Urban building energy modeling (UBEM) is attracting increasing attention in the energy modeling filed. Unlike modeling a single building using detailed building systems information, UBEM generally uses limited high-level building stock data to infer default assumptions about building characteristics and operations. Additionally, this practice inherently brings uncertainty to UBEM. This study introduced a novel method of automatic and rapid calibration of UBEM based on the annual electricity and natural gas energy use data by learning the correlations between crucial model input parameters and the building energy use from the reference building models. A case study was presented to calibrate 72 large office buildings built before 1978 in San Francisco. Seventeen model parameters were selected and Monte Carlo sampling was used to create 1000 samples that reasonably represent the parameter space. Then 1000 simulations were performed for the reference building model to create an energy performance database. The results showed that by learning from the energy performance database, it took less than four simulation runs on average to calibrate a building model. After the calibration, the distributions of each parameter were obtained to replace their single predefined default values. For example, the default lighting power density of 21.39 W/m 2 was calibrated to be 7.50 W/m 2 on average. The case study successfully demonstrated the effectiveness of the novel calibration method for UBEM in the mild climate. The method will be further tested in future for other climate zones and other building types.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

TU-G-303-00: Radiomics: Advances in the Use of Quantitative Imaging Used for Predictive Modeling

‘Radiomics’ refers to studies that extract a large amount of quantitative information from medical imaging studies as a basis for characterizing a specific aspect of patient health. Radiomics models can be built to address a wide range of outcome predictions, clinical decisions, basic cancer biology, etc. For example, radiomics models can be built to predict the aggressiveness of an imaged cancer, cancer gene expression characteristics (radiogenomics), radiation therapy treatment response, etc. Technically, radiomics brings together quantitative imaging, computer vision/image processing, and machine learning. In this symposium, speakers will discuss approaches to radiomics investigations, including: longitudinal radiomics, radiomics combined with other biomarkers (‘pan-omics’), radiomics for various imaging modalities (CT, MRI, and PET), and the use of registered multi-modality imaging datasets as a basis for radiomics. There are many challenges to the eventual use of radiomics-derived methods in clinical practice, including: standardization and robustness of selected metrics, accruing the data required, building and validating the resulting models, registering longitudinal data that often involve significant patient changes, reliable automated cancer segmentation tools, etc. Despite the hurdles, results achieved so far indicate the tremendous potential of this general approach to quantifying and using data from medical images. Specific applications of radiomics to be presented in this symposium will include: the longitudinal analysis of patients with low-grade gliomas; automatic detection and assessment of patients with metastatic bone lesions; image-based monitoring of patients with growing lymph nodes; predicting radiotherapy outcomes using multi-modality radiomics; and studies relating radiomics with genomics in lung cancer and glioblastoma. Learning Objectives: Understanding the basic image features that are often used in radiomic models. Understanding requirements for reliable radiomic models, including robustness of metrics, adequate predictive accuracy, and generalizability. Understanding the methodology behind radiomic-genomic (’radiogenomics’) correlations. Research supported by NIH (US), CIHR (Canada), and NSERC (Canada)

60 APPLIED LIFE SCIENCES↗

The Electron-Conformational Model of Ryanodine Receptors of the Heart Cell

The main ideas of an electron-conformational (EC) model of ligand-activated ryanodine channels (RyR) that reduces many degrees of freedom of this gigantic nanoscopic molecular complex to two so-called electron and conformational degrees of freedom are presented. In the toy model, the conformational potential or energy profile of the RyR channel represents two branches that describe the dependence of energy on the conformational coordinate (reaction coordinate) in the initial and ligand-activated states, respectively. A model extension that takes into account both the tetrameric structure of the RyR channel and additional (orthogonal) rotational conformational mode has been considered. The EC model has been demonstrated to give a biophysical basis to the traditional phenomenological model of Markov chains. To demonstrate the possibilities of the EC model, we refer to examples of model description of the dynamics of isolated RyR channels and clusters of RyR channels in release units of the heart cell.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data for KETCHUP: Parameterizing of Large-Scale Kinetic Models Using Multiple Datasets with Different Reference States

Repository for Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP can use K-FIT [2] input files. Example K-FIT input files are located in the K-FIT repository at https://github.com/maranasgroup/K-FIT.

Metabolomics↗

Towards a Comparative Assessment of Data-Driven Process Models in Health Information Technology

Process mining for conformance analysis focuses on comparing a reference process model against a data-driven process model that is generated via log files from information technology systems. While this approach is helpful when there is an existing process model in an organization, it leaves the question of what to do in the absence of a complete reference process model unanswered. In this paper, we present a comparative assessment approach that combines process mining, process mapping for dimensionality reduction, and statistical analysis. Our goal is to find similarities and dissimilarities in data-driven process models among U.S. Veterans Health Administration (VHA) facilities to assess process conformance among different healthcare facilities, which can help assess the standardization of care. We illustrate our approach by applying it to two clinical radiology order process models generated by two similar facilities. Our results demonstrate statistical similarities in the standardization of care among those two facilities.

Klasky, Hilda↗

Solar Models in Light of New High Metallicity Measurements from Solar Wind Data

We study the impact of new metallicity measurements, from solar wind data, on the solar model. The “solar modeling problem” refers to the persisting discrepancy between helioseismological observations and predictions of solar models computed implementing state-of-the-art photospheric abundances. We critically reassess the problem, in particular considering the new set of abundances of von Steiger and Zurbuchen, determined through the in situ collection of solar wind samples from polar coronal holes. This new set of abundances indicates a solar metallicity Z{sub ⊙}⩾0.0196±0.0014, significantly higher than the currently established value. The new values hint at an abundance of volatile elements (i.e., C, N, O, Ne) close to previous results of Grevesse and Sauval, whereas the abundance of refractory elements (i.e., Mg, Si, S, Fe) is considerably increased. Using the Linear Solar Model formalism, we determine the variation of helioseismological observables in response to the changes in elemental abundances, in order to explore the consistency of these new measurements with constraints from helioseismology. We find that for observables that are particularly sensitive to the abundance of volatile elements, in particular the radius of the convective zone boundary (CZB) and the sound speed around the radius of CZB, improved agreement over previous models is obtained. Conversely, the high abundance of refractories correlates with a higher core temperature, resulting in an overproduction of neutrinos and a huge increase in the surface helium abundance. We conclude that the “solar modeling problem” remains unsolved.

79 ASTRONOMY AND ASTROPHYSICS↗

Verification of the Skorohod-Olevsky Viscous Sintering (SOVS) Model

Sintering refers to a manufacturing process through which mechanically pressed bodies of ceramic (and sometimes metal) powders are heated to drive densification thereby removing the inherit porosity of green bodies. As the body densifies through the sintering process, the ensuing material flow leads to macroscopic deformations of the specimen and as such the final configuration differs form the initial. Therefore, as with any manufacturing step, there is substantial interest in understanding and being able to model the sintering process to predict deformation and residual stress. Efforts in this regard have been pursued for face seals, gear wheels, and consumer products like wash-basins. To understand the sintering process, a variety of modeling approaches have been pursued at different scales.

36 MATERIALS SCIENCE↗

Quantification of flexoelectricity in PbTiO 3 /SrTiO 3 superlattice polar vortices using machine learning and phase-field modeling

Flexoelectricity refers to electric polarization generated by heterogeneous mechanical strains, namely strain gradients, in materials of arbitrary crystal symmetries. Despite more than 50 years of work on this effect, an accurate identification of its coupling strength remains an experimental challenge for most materials, which impedes its wide recognition. Here, we show the presence of flexoelectricity in the recently discovered polar vortices in PbTiO 3 /SrTiO 3 superlattices based on a combination of machine-learning analysis of the atomic-scale electron microscopy imaging data and phenomenological phase-field modeling. By scrutinizing the influence of flexocoupling on the global vortex structure, we match theory and experiment using computer vision methodologies to determine the flexoelectric coefficients for PbTiO 3 and SrTiO 3 . Here, our findings highlight the inherent, nontrivial role of flexoelectricity in the generation of emergent complex polarization morphologies and demonstrate a viable approach to delineating this effect, conducive to the deeper exploration of both topics.

36 MATERIALS SCIENCE↗

Hydrogen Risk Assessment Models (HyRAM) (V.3.1) (Technical Reference Manual)

The HyRAM software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen infrastructure and transportation systems. HyRAM is designed to facilitate the use of state-of-the-art science and engineering models to conduct robust, repeatable assessments of hydrogen safety, hazards, and risk. HyRAM includes generic probabilities for hydrogen equipment failures, probabilistic models for the impact of heat flux on humans and structures, and experimentally validated first-order models of hydrogen release and flame physics. HyRAM integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, and characterizing hydrogen hazards (thermal effects from jet res, overpressure effects from deflagrations), and assessing impact on people and structures. HyRAM is developed at Sandia National Laboratories for the U.S. Department of Energy to increase access to technical data about hydrogen safety and to enable the use of that data to support development and revision of national and international codes and standards. HyRAM is a research software in active development and thus the models and data may change. This report will be updated at appropriate developmental intervals. This document provides a description of the methodology and models contained in HyRAM version 3.1. There have been several impactful updates since version 3.0. HyRAM 3.1 contains a correction to use the volume fraction for two-phase speed of sound calculations; this only affects cryogenic releases in which two-phase ow (vapor and liquid) is predicted in the orifice. Other changes include clarifications that inputs for tank pressure should be given in absolute pressure, not gauge pressure. Additionally, the interface now rejects invalid inputs to probability distributions, and the less accurate single-point radiative source model selection was removed from the interface.

08 HYDROGEN↗

SU-E-J-93: Development of Pre-Contoured Human Model Library in DICOM-RT Format for the Epidemiological Study of the Radiotherapy Patients

Purpose: Prior to 3D conformal radiation therapy planning, patient anatomy information was mostly limited to 2D beams-eye-view from the conventional simulator. To analyze the outcomes of such treatments for radiation late effects, 3D computational human models are often used in commercial treatment planning systems (TPSs). However, several underlying difficulties such as time-consuming manual delineation procedures of a large number of structures in the model have always limited its applications. Primary objective of this work was to develop a human model library for the epidemiological study by converting 3D-surface model organs to DICOM-RT format (DICOM-RT structure) using an in-house built software. We converted the ICRP reference human models to DICOM-RT models, which can be readily adopted for various dose calculations. Methods: MATLAB based code were utilized to convert the contour drawings extracted in text-format from the 3D graphic-tool, Rhinoceros into DICOM-RT structure format for 50 different organs of each model using a 16GB dual-core processor. The conversion periods were measured for each DICOM-RT models, and the reconstructed structure volumes were validated against the original 3D-surface models in the TPS. Ten reference hybrid whole-body models (8-pediatric and 2-adults) were automatically processed to create DICOM-RT computational human model library. Results: Mean contour conversion period was found to be 580 (N=2) and 394.5 (N=8) seconds for 50 organs in the adult and pediatric models respectively. A good agreement for large organs (NRMSD <1.0%) and small organs (NRMSD <7.7%) was also observed between the original volumes and corresponding DICOM-RT structure volumes of the organs. Conclusion: The ICRP reference human models were converted into DICOM-RT format to support the epidemiological study using a large cohort of conventional radiotherapy patients. Due to its DICOM-compatibility, the library may be implemented to many other different applications. We also expect to develop the library by including additional models in future.

60 APPLIED LIFE SCIENCES↗