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At least 451 records · Page 25

Physics-informed regularization and structure preservation for learning stable reduced models from data with operator inference

Operator inference learns low-dimensional dynamical-system models with polynomial nonlinear terms from trajectories of high-dimensional physical systems (non-intrusive model reduction). Here, this work focuses on the large class of physical systems that can be well described by models with quadratic and cubic nonlinear terms and proposes a regularizer for operator inference that induces a stability bias onto learned models. The proposed regularizer is physics informed in the sense that it penalizes higher-order terms with large norms and so explicitly leverages the polynomial model form that is given by the underlying physics. This means that the proposed approach judiciously learns from data and physical insights combined, rather than from either data or physics alone. Additionally, a formulation of operator inference is proposed that enforces model constraints for preserving structure such as symmetry and definiteness in linear terms. Numerical results demonstrate that models learned with operator inference and the proposed regularizer and structure preservation are accurate and stable even in cases where using no regularization and Tikhonov regularization leads to models that are unstable.

97 MATHEMATICS AND COMPUTING↗

DLHub: Simplifying publication, discovery, and use of machine learning models in science

Machine Learning (ML) has become a critical tool enabling new methods of analysis and driving deeper understanding of phenomena across scientific disciplines. There is a growing need for "learning systems" to support various phases in the ML lifecycle. While others have focused on supporting model development, training, and inference, few have focused on the unique challenges inherent in science, such as the need to publish and share models and to serve them on a range of available computing resources. In this paper, we present the Data and Learning Hub for science (DLHub), a learning system designed to support these use cases. Specifically, DLHub enables publication of models, with descriptive metadata, persistent identifiers, and flexible access control. It packages arbitrary models into portable servable containers, and enables low-latency, distributed serving of these models on heterogeneous compute resources. In this work, we show that DLHub supports low-latency model inference comparable to other model serving systems including TensorFlow Serving, SageMaker, and Clipper, and improved performance, by up to 95%, with batching and memoization enabled. We also show that DLHub can scale to concurrently serve models on 500 containers. Finally, we describe five case studies that highlight the use of DLHub for scientific applications.

97 MATHEMATICS AND COMPUTING↗

Real-Time Time-Dependent Electronic Structure Theory

Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. Here, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗

Development of improved higher-order correction for the NIF opacity spectrometer

X-ray opacity measurements on the National Ignition Facility (NIF) are in the process of reproducing earlier measurements from the Sandia Z Facility, in particular for oxygen and iron plasmas. These measurements have the potential to revise our understanding of the “solar problem” and of the hot degenerate Q class white dwarf structure by probing plasma conditions near the base of their convection zones. Accurate opacity measurements using soft x-ray Bragg crystal spectrometers require correction for higher-order diffraction effects. Extending prior work in this area [Dutra et al., Review of Scientific Instruments 93, 113527 (2022)], we have developed a new method to remove higher-order spectral components from NIF opacity spectrometer data. Furthermore, by modeling absorption and backlighting continuum spectra and subtracting the second- and third-order components from the measured data, we are able to perform this correction while avoiding imprinting first-order model line features onto the data.

79 ASTRONOMY AND ASTROPHYSICS↗

Essential oils used in dermocosmetics: Review about its biological activities

Abstract Introduction Currently, the demand for the use of constituents of natural origin in cosmetic formulations in detriment of synthetic compounds is noticeable. Several studies assess the potential of essential oils when incorporated into various cosmetic formulations and study their biological activities. This work intends to prepare a literature review on essential oils tested in dermocosmetic formulations and whose biological activities were evaluated through in vitro and/or in vivo tests. The main objectives for this study were as follows: to identify the essential oils that have been used in cosmetic formulations; and compile information on the main biological activities tested in cosmetic formulations. Methods A search was carried out until 2021 in the scientific databases PubMed and Web of Science, using different search terms, and several scientific articles from in vitro and in vivo studies in animals and clinical trials were selected and analyzed of involving development dermocosmetic formulations containing essential oils and the analysis of their biological activities. Results These studies demonstrate that the antimicrobial activity (antibacterial and antifungal) is the one most studied, mainly through in vitro tests. In vivo studies were also carried out either in animals or in clinical studies showing different effects, such as repellent action, inhibition of hair growth, and action against migraine. Regarding formulations, it was evident that creams are the most used. Conclusions There is enormous potential for the use of essential oils in future formulations in the cosmetic and pharmaceutical industry, in particular as preservatives, exploring their other biological activities.

Cunha, Cassandra↗

A.I. for nuclear physics

Nuclear science is concerned with the understanding of the nature of matter, its basic constituents and their interaction to form the elements and the properties we observe. This includes the forms of matter we see around us and also exotic forms such as those that existed in the first moments after the Big Bang and that exist today inside neutron stars. The techniques, tools, and expertise needed for nuclear physics (NP) research are therefore diverse in nature. State-of-the art accelerators are being developed to illuminate the dynamical basis of the core of the atom in terms of the fundamental constituents called quarks and gluons and to increase the number of isotopes with known properties. This scientific infrastructure is reaching scales and complexities that require computational methods for tasks such as anomaly detection in operational data. New methodologies are needed to detect anomalies and to optimize operating parameters, predict failures as well as to discover new optimization algorithms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Performance Understanding and Analysis for Exascale Data Management Workflows (Collaboration)

The general approach of the MONA project is depicted in Figure 1. The figure shows performance monitoring applied to an I/O workflow associated with a scientific simulation, with online measurements captured from this workflow informing methods for workflow reconfiguration and dynamic adjustment. The goal is to maintain suitable levels of Quality of Service for workflow execution, by understanding the underlying causes of workflow performance and behavior. One outcome will be workflow performance models able to characterize realistic workflows. Another outcome will be performance ‘mini-apps’ implementing such workflow behavior. Out of scope for this project are advanced methods for online workflow control.

97 MATHEMATICS AND COMPUTING↗

NASA automatic subject analysis technique for extracting retrievable multi-terms (NASA TERM) system

Current methods for information processing and retrieval used at the NASA Scientific and Technical Information Facility are reviewed. A more cost effective computer aided indexing system is proposed which automatically generates print terms (phrases) from the natural text. Satisfactory print terms can be generated in a primarily automatic manner to produce a thesaurus (NASA TERMS) which extends all the mappings presently applied by indexers, specifies the worth of each posting term in the thesaurus, and indicates the areas of use of the thesaurus entry phrase. These print terms enable the computer to determine which of several terms in a hierarchy is desirable and to differentiate ambiguous terms. Steps in the NASA TERMS algorithm are discussed and the processing of surrogate entry phrases is demonstrated using four previously manually indexed STAR abstracts for comparison. The simulation shows phrase isolation, text phrase reduction, NASA terms selection, and RECON display.

Kirschbaum, J.↗

Voyager 1 examines Jupiter

An overview of the Voyager mission to Jupiter, Saturn, and possibly Uranus is presented. Scientific instruments onboard the spacecraft are described as well as methods used for their calibration and evaluation during the cruise phase of the mission. Experiments to be performed cover the following areas: imaging science, radio science, cosmic rays, ultraviolet spectroscopy, photopolarimetry, planetary radio astronomy, magnetic fields, low-energy charged particles, plasma science, and infrared radiometry and spectroscopy. A list of the satellites of Jupiter and their diameters, distances, and periods is included.

Source record↗

Fourth Conference on Artificial Intelligence for Space Applications

Proceedings of a conference held in Huntsville, Alabama, on November 15-16, 1988. The Fourth Conference on Artificial Intelligence for Space Applications brings together diverse technical and scientific work in order to help those who employ AI methods in space applications to identify common goals and to address issues of general interest in the AI community. Topics include the following: space applications of expert systems in fault diagnostics, in telemetry monitoring and data collection, in design and systems integration; and in planning and scheduling; knowledge representation, capture, verification, and management; robotics and vision; adaptive learning; and automatic programming.

Odell, Stephen L.↗

Rebuilding the space technology base

NASA's Civil Space Technology Initiative (CSTI) will not only develop novel technologies for space exploration and exploitation, but also take mature technologies into their demonstration phase in earth orbit. In the course of five years, CSTI will pay off in ground- and space-tested hardware, software, processes, methods for low-orbit transport and operation, and fundamental scientific research on the orbital environment. Attention is given to LOX/hydrogen and LOX/hydrocarbon reusable engines, liquid/solid fuel hybrid boosters, and aeroassist flight experiments for the validation of aerobraking with atmospheric friction. Also discussed are advanced scientific sensors, systems autonomy and telerobotics, control of flexible structures, precise segmented reflectors, high-rate high-capacity data handling, and advanced nuclear power systems.

Povinelli, Frederick P.↗

Fifth Conference on Artificial Intelligence for Space Applications

The Fifth Conference on Artificial Intelligence for Space Applications brings together diverse technical and scientific work in order to help those who employ AI methods in space applications to identify common goals and to address issues of general interest in the AI community. Topics include the following: automation for Space Station; intelligent control, testing, and fault diagnosis; robotics and vision; planning and scheduling; simulation, modeling, and tutoring; development tools and automatic programming; knowledge representation and acquisition; and knowledge base/data base integration.

Odell, Steve L.↗

Coping With Vibrations In A Multiple-Payload Platform

Paper discusses methods of coping with vibrations in large platform supporting multiple scientific instruments. Solution requires coordination of three engineering approaches: suppressing vibrations, isolating vibrations, and compensating for vibrations. Has considerable value as introductory text on aiming instruments and minimizing effects of vibrations in large structures.

Sirlin, Samuel W.↗

Estimating Conical Motion From Magnetometer Measurements

Method of digital processing of outputs of magnetometer mounted on scientific instrument or other assembly provides estimates of parameters of slow oscillatory motion of assembly at constant or nearly constant frequency, in which motion one axis of assembly describes elliptical cone about nominal fixed or nearly fixed axis. Conceived for use in estimating rotational-and-vibrational motion of small instrumented satellite and 20-km-long tether anchored at lower end to Space Shuttle. Applicable to almost any situation in which assembly moves conically about known axis while measuring known vector.

Polites, M. E.↗

Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations

Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.

Kikuchi, Hideaki↗

Biotechnology System Facility: Risk Mitigation on Mir

NASA is working with its international partners to develop space vehicles and facilities that will give researchers the opportunity to conduct scientific investigations in space. As part of this activity, NASA's Biotechnology Cell Science Program (BCSP) at the Johnson Space Center (JSC) is developing a world-class biotechnology laboratory facility for the International Space Station (ISS). This report describes the BCSP, including the role of the BTS. We identify the purpose and objectives of the BTS and a detailed description of BTS facility design and operational concept, BTS facility and experiment-specific hardware, and scientific investigations conducted in the facility. We identify the objectives, methods, and results of risk mitigation investigations of the effects of microgravity and cosmic radiation on the BTS data acquisition and control system. These results may apply to many other space experiments that use commercial, terrestrial-based data acquisition technology. Another focal point is a description of the end-to-end process of integrating and operating biotechnology experiments on a variety of space vehicles. The identification of lessons learned that can be applied to future biotechnology experiments is an overall theme of the report. We include a brief summary of the science results, but this is not the focus of the report. The report provides some discussion on the successful 130-day tissue engineering experiment performed in BTS on Mir and describes a seminal gene array investigation that identified a set of unique genes that are activated in space.

Gonda, Steve R., III↗