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DOE OSTI2015

Developing and Implementing the Data Mining Algorithms in RAVEN

The RAVEN code is becoming a comprehensive tool to perform probabilistic risk assessment, uncertainty quantification, and verification and validation. The RAVEN code is being developed to support many programs and to provide a set of methodologies and algorithms for advanced analysis. Scientific computer codes can generate enormous amounts of data. To post-process and analyze such data might, in some cases, take longer than the initial software runtime. Data mining algorithms/methods help in recognizing and understanding patterns in the data, and thus discover knowledge in databases. The methodologies used in the dynamic probabilistic risk assessment or in uncertainty and error quantification analysis couple system/physics codes with simulation controller codes, such as RAVEN. RAVEN introduces both deterministic and stochastic elements into the simulation while the system/physics code model the dynamics deterministically. A typical analysis is performed by sampling values of a set of parameter values. A major challenge in using dynamic probabilistic risk assessment or uncertainty and error quantification analysis for a complex system is to analyze the large number of scenarios generated. Data mining techniques are typically used to better organize and understand data, i.e. recognizing patterns in the data. This report focuses on development and implementation of Application Programming Interfaces (APIs) for different data mining algorithms, and the application of these algorithms to different databases.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2024

Crew Health and Performance Integrated Data Architecture (CHP-IDA) Project

BACKGROUND: Future Human Exploration missions introduce a new paradigm as crews move further from the resupply and near real-time ground support typical of Low Earth Orbit missions today. Without immediate support from ground-based personnel, exploration crews will be more reliant on inflight data and technology to respond to emergencies and anomalies. A data architecture to support a new generation of technologies, employing advanced analytical and predictive modeling techniques, is needed to enable crew autonomy. OVERVIEW: The Crew Health and Performance Integrated Data Architecture (CHP-IDA) project funded by NASA’s Exploration Medical Integrated Product Team (XMIPT) is laying a foundation for future in-flight informatics by providing a back-end architecture for collecting, storing, and integrating multiple sources of data generated by and around the crew. CHP-IDA provides a platform for common data models and Application Programming Interfaces to access, integrate, process, and display CHP data (e.g., environmental, exercise, medical, sleep, performance, etc.). This will facilitate the increased situation awareness and decision support required by the crew and remote support of exploration missions. This presentation will describe the currently ongoing effort to develop and evaluate a path-to-flight concept of the CHP-IDA software and its core capabilities. Current integrations will be discussed, including analytics for Extravehicular Activity metabolic rate and data ingestion from a multi-functional integrated medical device. The presentation will also provide examples of scenarios used to demonstrate the CHP-IDA through human-in-the-loop test bed activities as well as examples of appropriate system performance metrics. DISCUSSION: Today, in-flight data is often siloed, unsynchronized, and largely inaccessible in real time. Many data sets require manual entry and/or data transfer between vehicles and the ground. These issues contribute to risks in supporting exploration medical capabilities. The CHP-IDA is a back-end data system providing core capabilities needed for timely and meaningful data insights across CHP domains to crew and remote personnel to enable increased crew autonomy. Future work includes collaboration with additional CHP domains, new technology integrations, and further demonstrations of the IDA within different vehicle and communication latency contexts. LEARNING OBJECTIVES 1. The audience will understand that the CHP-IDA is a back-end system, providing a platform to facilitate access, promote decision tools, and provide meaningful insights to crew and to remote stakeholders during exploration missions. 2. The audience will gain insight into human-centered research and activities used to discover CHP domain data needs and pain points and how this information is used to guide development of the IDA.

Exploration↗

DOE OSTI2014

PMU Data Event Detection: A User Guide for Power Engineers

This user guide is intended to accompany a software package containing a Matrix Laboratory (MATLAB) script and related functions for processing phasor measurement unit (PMU) data. This package and guide have been developed by the National Renewable Energy Laboratory and the University of Texas at Austin. The objective of this data processing exercise is to discover events in the vast quantities of data collected by PMUs. This document attempts to cover some of the theory behind processing the data to isolate events as well as the functioning of the MATLAB scripts. The report describes (1) the algorithms and mathematical background that the accompanying MATLAB codes use to detect events in PMU data and (2) the inputs required from the user and the outputs generated by the scripts.

17 WIND ENERGY↗

NASA NTRS1986

Induction of models under uncertainty

This paper outlines a procedure for performing induction under uncertainty. This procedure uses a probabilistic representation and uses Bayes' theorem to decide between alternative hypotheses (theories). This procedure is illustrated by a robot with no prior world experience performing induction on data it has gathered about the world. The particular inductive problem is the formation of class descriptions both for the tutored and untutored cases. The resulting class definitions are inherently probabilistic and so do not have any sharply defined membership criterion. This robot example raises some fundamental problems about induction; particularly, it is shown that inductively formed theories are not the best way to make predictions. Another difficulty is the need to provide prior probabilities for the set of possible theories. The main criterion for such priors is a pragmatic one aimed at keeping the theory structure as simple as possible, while still reflecting any structure discovered in the data.

Cheeseman, Peter↗

DOE OSTI2025

DELVE-ing into the Milky Way’s Globular Clusters: Assessing Extratidal Features in NGC 5897, NGC 7492, and Testing Detectability with Deeper Photometry

Extratidal features around globular clusters (GCs) are tracers of their disruption, stellar stream formation, and their host’s gravitational potential. However, these features remain challenging to detect due to their low surface brightness. We conduct a systematic search for such features around 19 GCs in the DECam Local Volume Exploration (DELVE) survey Data Release 2, discovering a new extra-tidal envelope around NGC 5897 and find tentative evidence for an extended envelope surrounding NGC 7492. Through a combination of dynamical modeling and analyzing synthetic stellar populations, we demonstrate these envelopes may have formed through tidal disruption. We use these models to explore the detectability of these features in the upcoming Legacy Survey of Space and Time (LSST), finding that while LSST’s deeper photometry will enhance detection significance, additional methods for foreground removal like proper motions or metallicities may be important for robust stream detection. Our results both add to the sample of globular clusters with extratidal features and provide insights on interpreting similar features in current and upcoming data.

Chiti, A. [Univ. of Chicago, IL (United States); S↗

DOE OSTI2022

Survey of Surveys: I. The largest compilation of radial velocities for the Galaxy

In the present-day panorama of large spectroscopic surveys, the amount, diversity, and complexity of the available data continuously increase. The overarching goal of studying the formation and evolution of our Galaxy is hampered by the heterogeneity of instruments, selection functions, analysis methods, and measured quantities. Here, we present a comprehensive catalogue, the Survey of Surveys (SoS), built by homogeneously merging the radial velocity (RV) determinations of the largest ground-based spectroscopic surveys to date, such as APOGEE, GALAH, Gaia-ESO, RAVE, and LAMOST, using Gaia as a reference. This pilot study serves to prove the concept and to test the methodology that we plan to apply in the future to the stellar parameters and abundance ratios as well. We have devised a multi-staged procedure that includes: (i) the cross match between Gaia and the spectroscopic surveys using the official Gaia cross-match algorithm, (ii) the normalisation of uncertainties using repeated measurements or the three-cornered hat method, (iii) the cross calibration of the RVs as a function of the main parameters on which depend (magnitude, effective temperature, surface gravity, metallicity, and signal-to-noise ratio) to remove trends and zero point offsets, and (iv) the comparison with external high-resolution samples, such as the Gaia RV standards and the Geneva-Copenhagen survey, to validate the homogenisation procedure and to calibrate the RV zero-point of the SoS catalogue. We provide the largest homogenised RV catalogue to date, containing almost 11 million stars, of which about half come exclusively from Gaia and half in combination with the ground-based surveys. We estimate the accuracy of the RV zero-point to be about 0.16–0.31 km s –1 and the RV precision to be in the range 0.05–1.50 km s –1 depending on the type of star and on its survey provenance. We validate the SoS RVs with open clusters from a high resolution homogeneous samples and provide the systemic velocity of 55 individual open clusters. Additionally, we provide median RVs for 532 clusters recently discovered by Gaia data. The SoS is publicly available and ready to be applied to various research projects, such as the study of star clusters, Galactic archaeology, stellar streams, or the characterisation of planet-hosting stars, to name a few. We also plan to include survey updates and more data sources in future versions of the SoS.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Vehicle energy consumption estimation using large scale simulations and machine learning methods

Vehicle energy consumption and powertrain operations for future vehicle powertrain technologies are predicted through full-vehicle simulations using Autonomie, a simulation tool developed at Argonne National Laboratory. Over 1 million vehicles, with different powertrain types (conventional and numerous electrified powertrains) and component technologies (advanced engines, batteries, electrical machines, light weighting) are simulated for outputs including vehicle fuel economy and cost. Despite the ability of Autonomic to predict fuel economy given various combination of vehicle inputs, the full-vehicle simulation is very time-consuming. It takes approximately 84 h to simulate for 33,060 vehicles even using distributed computing on a cluster of 128 worker nodes. Moreover, Autonomic is unable to populate a continuous output space through simulation since it only yields outputs with discrete values instead of an input-output relation. This paper proposes a novel large-scale learning and prediction process (LSLPP) via machine learning approaches to answer the need for a continuous space of vehicle fuel economy and a more efficient simulation process. By learning in a supervised fashion to discover structures in data, the machine learning approaches seek to train a model that can explain the data with which we can perform prediction over unseen data. As such, we are able to accomplish analytic continuation on the current discrete space of simulation results. In addition, we present a random sampling -based numerosity reduction algorithm incorporated in LSLPP that reduces simulation runs and improves efficiency of data procurement. We analytically derive a theoretical bound in order to guarantee the effectiveness of our algorithm. We also compare random sampling to stratified sampling and suggest sampling strategies. A user-friendly tool is developed to support the process. Our experimental results confirm that the proposed LSLPP is able to greatly accelerate prediction and analysis of vehicle fuel economy. The output of this study is used by the US government to evaluate the impact of its R&D funding on energy security and CO 2 emission as well as for the setting of Corporate Average Fuel Economy (CAFE) standards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Bioactivity Profiling of Chemical Mixtures for Hazard Characterization

Abstract The assessment and regulation of chemical toxicity to protect human health and the environment are done one chemical at a time and seldom at environmentally relevant concentrations. However, chemicals are found in the environment as mixtures, and their toxicity is largely unknown. Understanding the hazard posed by chemicals within the mixture is critical to enforce protective measures. Here, we demonstrate the application of bioactivity profiling of environmental water samples using the sentinel and ecotoxicology model species Daphnia to reveal the biomolecular response induced by exposure to real-world mixtures. We exposed a Daphnia strain to 30 sampled waters of the Chaobai River and measured the gene expression response profiles. Using a multiblock correlation analysis, we establish correlations between chemical mixtures identified in 30 water samples with gene expression patterns induced by these chemical mixtures. We identified 80 metabolic pathways putatively activated by mixtures of inorganic ions, heavy metals, polycyclic aromatic hydrocarbons, industrial chemicals, and a set of biocides, pesticides, and pharmacologically active substances. Our data-driven approach discovered both known bioactivity signatures with previously described modes of action and new pathways linked to undiscovered potential hazards. This study demonstrates the feasibility of reducing the complexity of real-world mixture toxicity to characterize the biomolecular effects of a defined number of chemical components based on gene expression monitoring of the sentinel species Daphnia.

Engineering↗

DOE OSTI2019

Machine learning in electronic-quantum-matter imaging experiments

For centuries, the scientific discovery process has been based on systematic human observation and analysis of natural phenomena. Today, however, automated instrumentation and large-scale data acquisition are generating datasets of such large volume and complexity as to defy conventional scientific methodology. Radically different scientific approaches are needed, and machine learning (ML) shows great promise for research fields such as materials science. Given the success of ML in the analysis of synthetic data representing electronic quantum matter (EQM), the next challenge is to apply this approach to experimental data—for example, to the arrays of complex electronic-structure images17 obtained from atomic-scale visualization of EQM. Here we report the development and training of a suite of artificial neural networks (ANNs) designed to recognize different types of order hidden in such EQM image arrays. These ANNs are used to analyse an archive of experimentally derived EQM image arrays from carrier-doped copper oxide Mott insulators. In these noisy and complex data, the ANNs discover the existence of a lattice-commensurate, four-unit-cell periodic, translational-symmetry-breaking EQM state. Further, the ANNs determine that this state is unidirectional, revealing a coincident nematic EQM state. Here, strong-coupling theories of electronic liquid crystals are consistent with these observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

AN ANALYTIC THEORY FOR THE ORBITS OF CIRCUMBINARY PLANETS

Three transiting circumbinary planets (Kepler-16 b, Kepler-34 b, and Kepler-35 b) have recently been discovered from photometric data taken by the Kepler spacecraft. Their orbits are significantly non-Keplerian because of the large secondary-to-primary mass ratio and orbital eccentricity of the binaries, as well as the proximity of the planets to the binaries. We present an analytic theory, with the planet treated as a test particle, which shows that the planetary motion can be represented by the superposition of the circular motion of a guiding center, the forced oscillations due to the non-axisymmetric components of the binary's potential, the epicyclic motion, and the vertical motion. In this analytic theory, the periapse and ascending node of the planet precess at nearly equal rates in opposite directions. The largest forced oscillation term corresponds to a forced eccentricity (which is an explicit function of the parameters of the binary and of the guiding center radius of the planet), and the amplitude of the epicyclic motion (which is a free parameter of the theory) is the free eccentricity. Comparisons with direct numerical orbit integrations show that this analytic theory gives an accurate description of the planetary motion for all three Kepler systems. We find that all three Kepler circumbinary planets have nonzero free eccentricities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

HerMES: The rest-frame UV emission and a lensing model for the z = 6.34 luminous dusty starburst galaxy HFLS3

We discuss the rest-frame ultraviolet emission from the starbursting galaxy HFLS3 at a redshift of 6.34. The galaxy was discovered in Herschel/SPIRE data due to its red color in the submillimeter wavelengths from 250 to 500 μm. Keck/NIRC2 K{sub s}-band adaptive optics imaging data showed two potential near-IR counterparts near HFLS3. Previously, the northern galaxy was taken to be in the foreground at z = 2.1, while the southern galaxy was assumed to be HFLS3's near-IR counterpart. The recently acquired Hubble/WFC3 and Advanced Camera for Surveys (ACS) imaging data show conclusively that both optically bright galaxies are in the foreground at z < 6. A new lensing model based on the Hubble imaging data and the millimeter-wave continuum emission yields a magnification factor of 2.2 ± 0.3, with a 95% confidence upper limit on the magnification of 3.5. When corrected for lensing, the instantaneous star formation rate is 1320 M{sub ☉} yr{sup –1}, with the 95% confidence lower limit around 830 M{sub ☉} yr{sup –1}. The dust and stellar masses of HFLS3 from the same spectral energy distribution (SED) models are at the level of 3 × 10{sup 8} M{sub ☉} and ∼5 × 10{sup 10} M{sub ☉}, respectively, with large systematic uncertainties on assumptions related to the SED model. With Hubble/WFC3 images, we also find diffuse near-IR emission about 0.5 arcsec (∼3 kpc) to the southwest of HFLS3 that remains undetected in the ACS imaging data. The emission has a photometric redshift consistent with either z ∼ 6 or a dusty galaxy template at z ∼ 2.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A unique, ring-like radio source with quadrilateral structure detected with machine learning

ABSTRACT We report the discovery of a unique object in the MeerKAT Galaxy Cluster Legacy Survey (MGCLS) using the machine learning anomaly detection framework astronomaly. This strange, ring-like source is 30′ from the MGCLS field centred on Abell 209, and is not readily explained by simple physical models. With an assumed host galaxy at redshift 0.55, the luminosity (1025 W Hz−1) is comparable to powerful radio galaxies. The source consists of a ring of emission 175 kpc across, quadrilateral enhanced brightness regions bearing resemblance to radio jets, two ‘ears’ separated by 368 kpc, and a diffuse envelope. All of the structures appear spectrally steep, ranging from −1.0 to −1.5. The ring has high polarization (25 per cent) except on the bright patches (<10 per cent). We compare this source to the Odd Radio Circles recently discovered in ASKAP data and discuss several possible physical models, including a termination shock from starburst activity, an end-on radio galaxy, and a supermassive black hole merger event. No simple model can easily explain the observed structure of the source. This work, as well as other recent discoveries, demonstrates the power of unsupervised machine learning in mining large data sets for scientifically interesting sources.

Astronomy & Astrophysics↗

DOE OSTI2020

Reinforcement Learning via Gaussian Processes with Neural Network Dual Kernels

While deep neural networks (DNNs) and Gaussian Processes (GPs) are both popularly utilized to solve problems in reinforcement learning, both approaches feature undesirable drawbacks for challenging problems. DNNs learn complex non-linear embeddings, but do not naturally quantify uncertainty and are often data-inefficient to train. GPs infer posterior distributions over functions, but popular kernels exhibit limited expressivity on complex and high-dimensional data. Fortunately, recently discovered conjugate and neural tangent kernel functions encode the behavior of overparameterized neural networks in the kernel domain. We demonstrate that these kernels can be efficiently applied to regression and reinforcement learning problems by analyzing a baseline case study.We apply GPs with neural network dual kernels to solve reinforcement learning tasks for the first time. We demonstrate, using the well understood mountain-car problem, that GPs empowered with dual kernels perform at least as well as those using the conventional radial basis function kernel. Finally, we conjecture that by inheriting the probabilistic rigor of GPs and the powerful embedding properties of DNNs, GPs using NN dual kernels will empower future reinforcement learning models on difficult domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Allosteric modulation of nucleoporin assemblies by intrinsically disordered regions

Intrinsically disordered regions (IDRs) of proteins are implicated in key macromolecular interactions. However, the molecular forces underlying IDR function within multicomponent assemblies remain elusive. By combining thermodynamic and structural data, we have discovered an allostery-based mechanism regulating the soluble core region of the nuclear pore complex (NPC) composed of nucleoporins Nup53, Nic96, and Nup157. We have identified distinct IDRs in Nup53 that are functionally coupled when binding to partner nucleoporins and karyopherins (Kaps) involved in NPC assembly and nucleocytoplasmic transport. We show that the Nup53·Kap121 complex forms an ensemble of structures that destabilize Nup53 hub interactions. Our study provides a molecular framework for understanding how disordered and folded domains communicate within macromolecular complexes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

PLANC: Parallel Low-rank Approximation with Nonnegativity Constraints

In this work, we consider the problem of low-rank approximation of massive dense nonnegative tensor data, for example, to discover latent patterns in video and imaging applications. As the size of data sets grows, single workstations are hitting bottlenecks in both computation time and available memory. We propose a distributed-memory parallel computing solution to handle massive data sets, loading the input data across the memories of multiple nodes, and performing efficient and scalable parallel algorithms to compute the low-rank approximation. We present a software package called Parallel Low-rank Approximation with Nonnegativity Constraints, which implements our solution and allows for extension in terms of data (dense or sparse, matrices or tensors of any order), algorithm (e.g., from multiplicative updating techniques to alternating direction method of multipliers), and architecture (we exploit GPUs to accelerate the computation in this work). We describe our parallel distributions and algorithms, which are careful to avoid unnecessary communication and computation, show how to extend the software to include new algorithms and/or constraints, and report efficiency and scalability results for both synthetic and real-world data sets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Raven

RAVEN (Risk Analysis Virtual Environment) is a flexible and multi-purpose probabilistic risk analysis, uncertainty quantification, parameter optimization and data knowledge-discovering framework. https://raven.inl.gov/

Slaughter, AndrewE.↗

DOE OSTI2012

Quantitative Tools for Dissection of Hydrogen-Producing Metabolic Networks (Final Report)

During this project we have pioneered the development of integrated experimental-computational technologies for the quantitative dissection of metabolism in hydrogen and biofuel producing microorganisms (i.e. C. acetobutylicum and various cyanobacteria species). The application of these new methodologies resulted in many significant advances in the understanding of the metabolic networks and metabolism of these organisms, and has provided new strategies to enhance their hydrogen or biofuel producing capabilities. As an example, using mass spectrometry, isotope tracers, and quantitative flux-modeling we mapped the metabolic network structure in C. acetobutylicum. This resulted in a comprehensive and quantitative understanding of central carbon metabolism that could not have been obtained using genomic data alone. We discovered that biofuel production in this bacterium, which only occurs during stationary phase, requires a global remodeling of central metabolism (involving large changes in metabolite concentrations and fluxes) that has the effect of redirecting resources (carbon and reducing power) from biomass production into solvent production. This new holistic, quantitative understanding of metabolism is now being used as the basis for metabolic engineering strategies to improve solvent production in this bacterium. In another example, making use of newly developed technologies for monitoring hydrogen and NAD(P)H levels in vivo, we dissected the metabolic pathways for photobiological hydrogen production by cyanobacteria Cyanothece sp. This investigation led to the identification of multiple targets for improving hydrogen production. Importantly, the quantitative tools and approaches that we have developed are broadly applicable and we are now using them to investigate other important biofuel producers, such as cellulolytic bacteria.

08 HYDROGEN↗

DOE OSTI2019

Determing the Radiative Heat Transfer out of the Fireball of an Atmospheric Nuclear Detonation using Experimental Data

When Edgerton, Germeshausen and Grier, Inc. (EG&G) conducted the atmospheric nuclear tests in the 1950s, they made several continuous records of the light output over time with special "streak cameras." Once processed, these "streak films" contained long bands of varying optical density on black-and-white 35mm film. The purpose for creating them was to determine the time-dependent rate of radiative heat transfer out of the fireball. Back then, EG&G's manual examination methods were not precise enough to make complete analysis worthwhile, so the data was never fully analyzed. With the advent of new computer software, recently developed analysis techniques have reduced uncertainty in the data to where re-analysis is providing results far more reliable than anything EG&G published. Previously inaccessible information can now be accurately gathered from the original films. The method described here allows the streak films to be analyzed so a radiative power curve for an atmospheric nuclear detonation can be constructed using only experimental data. It was applied to five streak films here, though it may be applicable to other types of films as well. The data was plotted and compared to solutions generated with the Hybrid Chemistry (HYCHEM) software. The results are explained, and uncertainty values are provided. If the results from more films show consistency and the sources of uncertainty are mitigated, enough data may be discovered to create a correction factor for HYCHEM or to make more accurate yield determinations using G.I. Taylor's equations. Several other conclusions and recommendations are also posed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗