Uncertainty Quantification in Computational Science: from Physical Models to Neural Networks
Tutorial at the upcoming BIRS workshop https://www.birs.ca/events/2025/5-day-workshops/25w5381/schedule
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Tutorial at the upcoming BIRS workshop https://www.birs.ca/events/2025/5-day-workshops/25w5381/schedule
Poster for DOE/SC/ASCR PI's meeting
The processing stage in which the restored values of the physical parameters are received is described. The following main steps are discussed: estimation of the state of the telemetry data, processing of the calibration data, and determination of the errors in the data; data decommutation and analysis of the structure of measurement cycles for each instrument; decoding, estimates of the reliability of the restored data, and their agreement with the models adopted for the measurement process; and analysis of errors due to deterministic and random factors. A block diagram of the method is presented.
No abstract available
This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.
Introduction – NASA RVLT Project Impact Dynamics / Crash Safety Task - Task Objective: “To improve the crashworthiness and impact safety of Urban Air Mobility (UAM) vehicle and provide data to simplify the certification process. Efforts will include development of validated computational models of these vehicles, as well as other impacting bodies such as birds and drones. Efforts will also focus on developing and evaluating energy absorbing and crush properties of emerging and non-traditional composite materials and processes. Finally, occupant protection will be addressed using computational models and physical assets as it pertains to all rotorcraft environments.” - Problem Statement: “There currently is a lack of data for requirements regarding the crashworthy performance of UAM vehicles and impact loads generated by a bird strike. To address this technology gap, NASA will develop test guidelines, adopt modeling methodologies demonstrating capability for ‘certification by analysis’, acquire vehicle and occupant data on full-scale representative vehicles, and provide data/guidance to consensus standards organizations and the UAM community.” - 4 Main focus points - The investigation of occupant injury using physical and computational assets - The development of energy absorbing technology - The generation of data from sub- and full-scale crash test data - The execution of advanced finite element modelling techniques
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A proof of concept system is described for analyzing high energy physics (HEP) data using data base computing. The system is designed to scale up to the size required for HEP experiments at the Superconducting SuperCollider (SSC) lab. These experiments will require collecting and analyzing approximately 10 to 100 million 'events' per year during proton colliding beam collisions. Each 'event' consists of a set of vectors with a total length of approx. one megabyte. This represents an increase of approx. 2 to 3 orders of magnitude in the amount of data accumulated by present HEP experiments. The system is called the HEPDBC System (High Energy Physics Database Computing System). At present, the Mark 0 HEPDBC System is completed, and can produce analysis of HEP experimental data approx. an order of magnitude faster than current production software on data sets of approx. 1 GB. The Mark 1 HEPDBC System is currently undergoing testing and is designed to analyze data sets 10 to 100 times larger.
Abstract Physical neuromorphic computing, exploiting the complex dynamics of physical systems, has seen rapid advancements in sophistication and performance. Physical reservoir computing, a subset of neuromorphic computing, faces limitations due to its reliance on single systems. This constrains output dimensionality and dynamic range, limiting performance to a narrow range of tasks. Here, we engineer a suite of nanomagnetic array physical reservoirs and interconnect them in parallel and series to create a multilayer neural network architecture. The output of one reservoir is recorded, scaled and virtually fed as input to the next reservoir. This networked approach increases output dimensionality, internal dynamics and computational performance. We demonstrate that a physical neuromorphic system can achieve an overparameterised state, facilitating meta-learning on small training sets and yielding strong performance across a wide range of tasks. Our approach’s efficacy is further demonstrated through few-shot learning, where the system rapidly adapts to new tasks.
Computational wave imaging (CWI) extracts hidden structure and physical properties of a volume of material by analyzing wave signals that traverse that volume. Applications include seismic exploration of the Earth’s subsurface, acoustic imaging and nondestructive testing (NDT) in material science, and ultrasound computed tomography (USCT) in medicine. Current approaches for solving CWI problems can be divided into two categories: those rooted in traditional physics and those based on deep learning. Physics-based methods stand out for their ability to provide high-resolution and quantitatively accurate estimates of acoustic properties within the medium. However, they can be computationally intensive and are susceptible to ill-posedness and nonconvexity typical of CWI problems. Machine learning (ML)-based computational methods have recently emerged, offering a different perspective to address these challenges. Diverse scientific communities have independently pursued the integration of deep learning in CWI. This review discusses how contemporary scientific ML techniques, and deep neural networks in particular, have been developed to enhance and integrate with traditional physics-based methods for solving CWI problems. We present a structured framework that consolidates existing research spanning multiple domains, including computational imaging, wave physics, and data science. This study concludes with important lessons learned from existing ML-based methods and identifies technical hurdles and emerging trends through a systematic analysis of the extensive literature on this topic.
The need for computing in the HEP community follows cycles of peaks and valleys mainly driven by conference dates, accelerator shutdown, holiday schedules, and other factors. Because of this, the classical method of provisioning these resources at providing facilities has drawbacks such as potential overprovisioning. As the appetite for computing increases, however, so does the need to maximize cost efficiency by developing a model for dynamically provisioning resources only when needed. To address this issue, the HEPCloud project was launched by the Fermilab Scientific Computing Division in June 2015. Its goal is to develop a facility that provides a common interface to a variety of resources, including local clusters, grids, high performance computers, and community and commercial Clouds. Initially targeted experiments include CMS and NOvA, as well as other Fermilab stakeholders. In its first phase, the project has demonstrated the use of the “elastic” provisioning model offered by commercial clouds, such as Amazon Web Services. In this model, resources are rented and provisioned automatically over the Internet upon request. In January 2016, the project demonstrated the ability to increase the total amount of global CMS resources by 58,000 cores from 150,000 cores - a 25 percent increase - in preparation for the Recontres de Moriond. In March 2016, the NOvA experiment has also demonstrated resource burst capabilities with an additional 7,300 cores, achieving a scale almost four times as large as the local allocated resources and utilizing the local AWS s3 storage to optimize data handling operations and costs. NOvA was using the same familiar services used for local computations, such as data handling and job submission, in preparation for the Neutrino 2016 conference. In both cases, the cost was contained by the use of the Amazon Spot Instance Market and the Decision Engine, a HEPCloud component that aims at minimizing cost and job interruption. This paper describes the Fermilab HEPCloud Facility and the challenges overcome for the CMS and NOvA communities.
Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage—namely, a significant (in some cases exponential) speedup of numerical simulations. The rapid development of hardware devices with various realizations of qubits enables the execution of small-scale but representative applications on quantum computers. In particular, the high-energy physics community plays a pivotal role in accessing the power of quantum computing, since the field is a driving source for challenging computational problems. This concerns, on the theoretical side, the exploration of models that are very hard or even impossible to address with classical techniques and, on the experimental side, the enormous data challenge of newly emerging experiments, such as the upgrade of the Large Hadron Collider. In this Roadmap paper, led by CERN, DESY, and IBM, we provide the status of high-energy physics quantum computations and give examples of theoretical and experimental target benchmark applications, which can be addressed in the near future. Having in mind hardware with about 100 qubits capable of executing several thousand two-qubit gates, where possible, we also provide resource estimates for the examples given using error-mitigated quantum computing. The ultimate declared goal of this task force is therefore to trigger further research in the high-energy physics community to develop interesting use cases for demonstrations on near-term quantum computers.