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At least 685 records · Page 38

Architecture-Preserving Provable Repair of Deep Neural Networks

Deep neural networks (DNNs) are becoming increasingly important components of software, and are considered the state-of-the-art solution for a number of problems, such as image recognition. However, DNNs are far from infallible, and incorrect behavior of DNNs can have disastrous real-world consequences. This paper addresses the problem of architecture-preserving V-polytope provable repair of DNNs. A V-polytope defines a convex bounded polytope using its vertex representation. V-polytope provable repair guarantees that the repaired DNN satisfies the given specification on the infinite set of points in the given V-polytope. An architecture-preserving repair only modifies the parameters of the DNN, without modifying its architecture. The repair has the flexibility to modify multiple layers of the DNN, and runs in polynomial time. It supports DNNs with activation functions that have some linear pieces, as well as fully-connected, convolutional, pooling and residual layers. To the best our knowledge, this is the first provable repair approach that has all of these features. We implement our approach in a tool called APRNN. Using MNIST, ImageNet, and ACAS Xu DNNs, we show that it has better efficiency, scalability, and generalization compared to PRDNN and REASSURE, prior provable repair methods that are not architecture preserving.

97 MATHEMATICS AND COMPUTING↗

The Journal of Open Source Software (JOSS): Bringing Open-Source Software Practices to the Scholarly Publishing Community for Authors, Reviewers, Editors, and Publishers

Open-source software (OSS) is a critical component of open science, but contributions to the OSS ecosystem are systematically undervalued in the current academic system. The Journal of Open Source Software (JOSS) contributes to addressing this by providing a venue (that is itself free, diamond open access, and all open-source, built in a layered structure using widely available elements/services of the scholarly publishing ecosystem) for publishing OSS, run in the style of OSS itself. A particularly distinctive element of JOSS is that it uses open peer review in a collaborative, iterative format, unlike most publishers. Additionally, all the components of the process—from the reviews to the papers to the software that is the subject of the papers to the software that the journal runs—are open. We describe JOSS’s history and its peer review process using an editorial bot, and we present statistics gathered from JOSS’s public review history on GitHub showing an increasing number of peer reviewed papers each year. We discuss the new JOSSCast and use it as a data source to understand reasons why interviewed authors decided to publish in JOSS. JOSS’s process differs significantly from traditional journals, which has impeded JOSS’s inclusion in indexing services such as Web of Science. In turn, this discourages researchers within certain academic systems, such as Italy’s, which emphasize the importance of Web of Science and/or Scopus indexing for grant applications and promotions. JOSS is a fully diamond open-access journal with a cost of around US$\$$5 per paper for the 401 papers published in 2023. The scalability of running JOSS with volunteers and financing JOSS with grants and donations is discussed.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

PUFFIn – A user friendly fast interface for calculating and visualizing the dose distribution in materials

This article describes a new graphical user interface that uses the PENELOPE Monte Carlo code to calculate dose distributions in materials. It is named PUFFIn, for the Penelope User-Friendly Fast Interface and was developed as an educational and scoping analysis tool for non-experts in radiation modeling. PUFFIn enables the user to visualize and compare the dose distributions in objects (e.g., sterilized healthcare products) irradiated with cobalt-60 gamma-rays, electron beam (E-beam) or X-rays. From such comparisons, the user can determine the most efficient product and/or packaging designs for any given radiation field – whether for conceptual or existing products and packaging. PUFFIn is distributed in a complete, self-contained package of software, including the PENELOPE radiation transport code, a standard graphics package, and a set of simple exercises. The package is available to any user at no cost and requires a minimal amount of training compared to other similar software. PUFFIn's capabilities are described, as well as validation measurements performed at Texas A&M University E-beam facility and the Aerial E-beam Facility in France.

97 MATHEMATICS AND COMPUTING↗

Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications

Developing software for scientific applications that require the integration of diverse types of computing, instruments, and data present challenges that are distinct from commercial software. These applications require scale, and the need to integrate various programming and computational models with evolving and heterogeneous infrastructure. Pervasive and effective abstractions for distributed infrastructures are thus critical; however, the process of developing abstractions for scientific applications and infrastructures is not well understood. While theory-based approaches for system development are suited for well-defined, closed environments, they have severe limitations for designing abstractions for scientific systems and applications. The design science research (DSR) method provides the basis for designing practical systems that can handle real-world complexities at all levels. In contrast to theory-centric approaches, DSR emphasizes both practical relevance and knowledge creation by building and rigorously evaluating all artifacts. In this work, we show how DSR provides a well-defined framework for developing abstractions and middleware systems for distributed systems. Specifically, we address the critical problem of distributed resource management on heterogeneous infrastructure over a dynamic range of scales, a challenge that currently limits many scientific applications. We use the pilot-abstraction, a widely used resource management abstraction for high-performance, high throughput, big data, and streaming applications, as a case study for evaluating the DSR activities. For this purpose, we analyze the research process and artifacts produced during the design and evaluation of the pilot-abstraction. We find DSR provides a concise framework for iteratively designing and evaluating systems. Finally, we capture our experiences and formulate different lessons learned.

97 MATHEMATICS AND COMPUTING↗

Shifting institutional culture to develop climate solutions with Open Science

To address our climate emergency, “we must rapidly, radically reshape society”—Johnson & Wilkinson, All We Can Save. In science, reshaping requires formidable technical (cloud, coding, reproducibility) and cultural shifts (mindsets, hybrid collaboration, inclusion). We are a group of cross-government and academic scientists that are exploring better ways of working and not being too entrenched in our bureaucracies to do better science, support colleagues, and change the culture at our organizations. We share much-needed success stories and action for what we can all do to reshape science as part of the Open Science movement and 2023 Year of Open Science.

54 ENVIRONMENTAL SCIENCES↗

Principles of the Battery Data Genome

Batteries are central to modern society. They are no longer just a convenience but a critical enabler of the transition to a resilient, low-carbon economy. Battery development capabilities are provided by communities spanning materials discovery, battery chemistry and electrochemistry, cell and pack design, scale-up, manufacturing, and deployments. Despite their relative maturity, data-science practices among these diverse groups are far behind the state of the art in other fields, which have demonstrated an ability to significantly improve innovation and economic impact. The negative consequences of the present paradigm include incremental improvements but few breakthroughs, significant manufacturing uncertainties, and cascading investment risks that collectively slow deployments. The primary roadblock to a battery-data-science renaissance is the requirement for large amounts of high-quality data, which are not available in the current fragmented ecosystem. Here, in this study, we identify gaps and propose principles that enable the solution by building a robust community of data hubs with standardized practices and flexible sharing options that will seed advanced tools spanning innovation to deployment. Precedents are offered that demonstrate that both public good and immense economic gains will arise from sharing valuable battery data. The proposed Battery Data Genome looks to broadly transform innovations and revolutionize their translation from research to societal impact.

25 ENERGY STORAGE↗

Toward performance-portable PETSc for GPU-based exascale systems

The Portable Extensible Toolkit for Scientific computation (PETSc) library delivers scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization. The PETSc design for performance portability addresses fundamental GPU accelerator challenges and stresses flexibility and extensibility by separating the programming model used by the application from that used by the library, and it enables application developers to use their preferred programming model, such as Kokkos, RAJA, SYCL, HIP, CUDA, or OpenCL, on upcoming exascale systems. Furthermore, a blueprint for using GPUs from PETSc-based codes is provided, and case studies emphasize the flexibility and high performance achieved on current GPU-based systems.

97 MATHEMATICS AND COMPUTING↗

Alternative approach to quantum imaginary time evolution

There is increasing interest in quantum algorithms (QAs) that are based on the imaginary time evolution (ITE), a successful classical numerical approach to obtain ground states. However, most of the proposals so far require heavy postprocessing computational steps on a classical computer, such as solving linear equations. Here we provide an alternative approach to implement ITE. A key feature in our approach is the use of an orthogonal basis set: the propagated state is efficiently expressed in terms of orthogonal basis states at every step of the evolution. We argue that the number of basis states needed at those steps to achieve an accurate solution can be kept on the order of n , the number of qubits, by controlling the precision (number of significant digits) and the imaginary time increment. The number of quantum gates per imaginary time step is estimated to be polynomial in n . Additionally, while in many QAs the locality of the Hamiltonian is a key assumption, in our algorithm this restriction is not required. This characteristic of our algorithm renders it useful for studying highly nonlocal systems, such as the occupation-representation nuclear shell model. Here, we illustrate our algorithm through numerical implementation on an IBM quantum simulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SCALE Newsletter (Number 52, Spring 2020)

SCALE Newsletter is published by the Reactor and Nuclear Systems Division of the Oak Ridge National Laboratory. This issue, number 52 from Spring of 2020, holds information about the current state, planned updates, and previews of the SCALE system designed and maintained by ORNL staff. This issue contains employee spotlights for Dr. Kursat Bekar as well as Dr. Andrew M. Holcomb and displays data and charts from new/updated features of SCALE such as new data libraries, Fulcrum 3D visualizations, and interactions with ENDF/B-VIII.0 data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Fixing Amdahl's Law within the Limits of Accelerated Systems: FALLACY

Closeout report for FALLACY project. The performance of Data Model Convergence Initiative (DMC) applications on parallel machines is far below the limit set by Amdahl’s law. Whether the machine is based on many-core, GPUs, FPGAs, or a heterogeneous combination, usually the most significant bottleneck is accessing data from the memory system. Aligning with DMC’s HW/architecture thrust, this project developed a set of memory-centric tools called ‘MemGaze’ that inform the HW/SW stack about an application’s memory behavior, including data access latency and diagnosing poor data layout and data composition. Our approach uses architectural modeling and analysis of workload data accesses.

97 MATHEMATICS AND COMPUTING↗

Integrated Methane Monitoring Platform Design (Final Report)

As the urgency for understanding methane emissions and the number of methane monitoring technologies being deployed have increased in the last two decades, there is an opportunity and a need to integrate the numerous disparate data sources to enable the detection, quantification, contextualization, and reporting of methane emissions along the oil and gas supply chain. Such an integration would enable emissions reductions through early detection of super emitters, data-driven mitigation strategies, and improved greenhouse gas inventories. The GTI Energy (“GTI”) project team (“the team”) worked with a multitude of industry experts, stakeholders, and subject matter experts (SMEs) to collect guidance, insights, and information to inform the requirements and subsequent engineering, design, deployment, and operations of an integrated methane monitoring platform (IMMP). This final report describes the results of the team’s effort to execute the Integrated Methane Monitoring Platform Design project, ultimately providing an engineering, design, deployment, and operating plan (EDDOP) for the IMMP. This final report summarizes and integrates the project tasks' results and outputs.

03 NATURAL GAS↗

Supporting Information for the Integrated Methane Monitoring Platform Design (Final Report)

As the urgency for understanding methane emissions and the number of methane monitoring technologies being deployed have increased in the last two decades, there is an opportunity and a need to integrate the numerous disparate data sources to enable the detection, quantification, contextualization, and reporting of methane emissions along the oil and gas supply chain. Such an integration would enable emissions reductions through early detection of super emitters, data-driven mitigation strategies, and improvedgreenhouse gas inventories. The GTI Energy (“GTI”)project team (“the team”) worked with a multitude of industry experts, stakeholders, and subject matter experts (SMEs) to collect guidance, insights, and information to inform the requirements and subsequent engineering, design, deployment, and operations of an integrated methane monitoring platform (IMMP). This final report describes the results of the team’s effort to execute the Integrated Methane Monitoring Platform Design project, ultimately providing an engineering, design, deployment, and operating plan (EDDOP) for the IMMP. This document provides additional information supporting the findings in the final report.

03 NATURAL GAS↗

Mathematical computer programs: A compilation

Computer programs, routines, and subroutines for aiding engineers, scientists, and mathematicians in direct problem solving are presented. Also included is a group of items that affords the same users greater flexibility in the use of software.

Source record↗

Dynamic visual acuity using "far" and "near" targets

CONCLUSIONS: DVA may be useful for assessing the functional consequences of an impaired gaze stabilization mechanism or for testing the effectiveness of a rehabilitation paradigm. Because target distance influences the relative contributions of canal and otolith inputs, the ability to measure DVA at near and far viewing distances may also lead to tests that will independently assess canal and otolith function. OBJECTIVE: To present and test a methodology that uses dynamic visual acuity (DVA) to assess the efficacy of compensatory gaze mechanisms during a functionally relevant activity that differentially measures canal and otolith function. MATERIAL AND METHODS: The effect of treadmill walking at a velocity of 1.79 m/s on subjects' visual acuity was assessed at each of two viewing distances. A custom-written threshold determination program was used to display Landolt C optotypes on a laptop computer screen during a "far" (4 m) target condition and on a micro-display for a "near" (50 cm) target condition. The walking acuity scores for each target distance were normalized by subtracting a corresponding acuity measure obtained while standing still on the treadmill belt. RESULTS: As predicted by subjective reports of relative target motion, the decrease in visual acuity was significantly greater (p < 0.00001) for the near compared to the far condition.

Pattern Recognition, Visual/physiology↗

Towards Ultra-high-resolution E3SM Land Modeling on Exascale Computers

Here we present an ultra-high-resolution E3SM land model (uELM) for high-fidelity land simulations targeting new Exascale computers. After considering modeling infrastructure compatibility and ELM software features, we designed a parallel model for the uELM development targeting hybrid architectures of new US Exascale computers. We also described a function unit test framework to expedite the piece-wise code porting (with compiler directives), verification, and global variable management. Furthermore, in this study, we report an early uELM model development using OpenACC within a function unit test framework on a pre-Exascale computer, demonstrate the performance of a uLEM submodel with a 3.0-time speedup, and summarize the code porting experience regarding global variable handling, deepcopy, memory reduction, and parallel loop reconstruction.

97 MATHEMATICS AND COMPUTING↗