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At least 163 records · Page 9

Data Science and Computation for Rapid and Dynamic Compression Experiment Workflows at Experimental Facilities, September 8-11, 2020. Workshop Report

The application of high pressure to materials has enabled discoveries in scientific fields such as planetary science, materials science, and materials synthesis. Recent advances in X-ray user light sources and other facilities, co-location and integration of user facilities with high-pressure drivers, availability of high-performance computing (HPC) platforms, and the development of new data science techniques have created opportunities for, and challenges in, advancing data analytics for rapid and dynamic compression experiments. To address these challenges, harness the emerging technology now available, and expedite scientific discovery, Los Alamos National Laboratory (LANL) hosted a virtual workshop entitled “Data Science and Computation for Rapid and Dynamic Compression Workflows at Experimental Facilities” from September 8 to 11, 2020. The workshop included 95 registered scientists and analytics experts from 15 universities, 9 United States (US) national laboratories, 5 US and European X-ray light sources, neutron sources such as the Los Alamos Neutron Science Center (LANSCE), other big science facilities such as the National Ignition Facility (NIF), and an industry representative. The workshop included 31 invited talks and 4 lightning talks by students and postdocs.

36 MATERIALS SCIENCE↗

Learning Global Proliferation Expertise Evolution Using AI-Driven Analytics and Public Information

Detecting and anticipating global proliferation expertise and capability evolution from unstructured, noisy, and incomplete public data streams is a highly desired, but extremely challenging task. Here, in this article, we present our pioneering data-driven approach to support the non-proliferation mission to detect and explain the evolution of proliferation expertise and capability development globally from terabytes of publicly available information (PAI), focusing on our knowledge extraction pipeline and descriptive analytics. We first discuss how we fuse nine open-source data streams, including multilingual data, to convert 4 TB of unstructured data to structured knowledge and encode dynamically evolving proliferation expertise representations—content and context graphs. For this, we rely on natural language processing (NLP) and deep learning (DL) models to perform information extraction, topic modeling, and distributed text representation (aka embedding) learning. We then present interactive, usable, and explainable descriptive analytics to refine domain knowledge and present it in a human-understandable form. Finally, we introduce future work avenues that will leverage our dynamic knowledge representations and descriptive analytics to enable predictive and prescriptive inferences to achieve real-time domain understanding and contextual reasoning about global proliferation expertise and capability evolution.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Exploration of Domain Aware Machine Learning for Grid Analytics: Transfer-Learnt Energy Models to Assist Buildings Control with Sparse Field Data

Buildings are a primary consumer of energy in the United States and are also increasingly being perceived as providers of grid services such as load shifting, shedding and modulation. High fidelity models of building energy consumption are needed to set appropriate baselines for measurement and verification (M&V) of controllers designed for energy efficient operation of buildings and to enable buildings to provide grid services via. participation in demand response programs. State-of-the-art building energy modeling techniques either rely on Physics based models, or extensive instrumentation of the building envelope to gather “big” data to train machine learning based models such as deep neural networks. While Physics based models are often limited by their accuracy, it is not always feasible to gather a significant amount of field data required to train machine learning based models with sufficient accuracy. In this paper, we explore the use of transfer learning-based strategies to address unsatisfactory accuracy of models for estimating building energy consumption when available field data for training is sparse or of unacceptable quality. In particular, we transfer knowledge in the form of data and parameters, from Physics based simulation frameworks to the field to improve the model accuracy, thus resulting in a Physics-informed Machine Learning framework. We evaluated the efficacy of our approach on field data collected from six commercial buildings and our results indicate that the proposed transfer learning based models provide comparative (and in some cases better) accuracy than state-of-the-art machine learning and deep learning solutions, with just one month of field data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Emerging Strategies for Modifying Lignin Chemistry to Enhance Biological Lignin Valorization

Biological lignin valorization represents a promising approach contributing to sustainable and economic biorefineries. Here, the low level of valuable lignin–derived products remains a major challenge hindering the implementation of microbial lignin conversion. Lignin's properties play a significant role in determining the efficiency of lignin bioconversion. To date, despite significant progress in the development of biomass pretreatment, lignin fractionation, and fermentation over the last few decades, little efforts have gone into identifying the ideal lignin substrates for an efficient microbial metabolism. In this Minireview, emerging and state–of–the–art strategies for biomass pretreatment and lignin fractionation are summarized to elaborate their roles in modifying lignin structure for bioconversion. Fermentation strategies aimed at enhancing lignin depolymerization for microbial utilization are systematically reviewed as well. With an improved understanding of the ideal lignin structure elucidated by comprehensive metabolic pathways and/or big data analysis, modifying lignin chemistry could be more directional and effective. Ultimately, together with the progress of fermentation process optimization, biological lignin valorization will become more competitive in biorefineries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Discovery of Signatures, Anomalies, and Precursors in Synchrophasor Data with Matrix Profile and Deep Recurrent Neural Networks (Final Project Report)

The widespread deployment of phasor measurement unit (PMU) across the U.S. together with the burgeoning machine learning technology made it possible to develop data-driven PMU data analytics to improve grid security and reliability in a more insightful and effective manner. Although PMU applications have been explored for over a decade, the representative PMU usage is limited to the bulk power system monitoring mainly due to the data integrity issues associated with PMUs (typically missing, fragmented, and wrongly amplified data). To forge a breakthrough on this stalemate and embrace PMUs for power system control and protection as well, we applied various advanced machine learning and big data analysis technology to the power system event detection and classification as the first step toward the power system control and protection pertaining to grid security enhancement.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Water narratives in local newspapers within the United States

Sustainable use of water resources continues to be a challenge across the globe. This is in part due to the complex set of physical and social behaviors that interact to influence water management from local to global scales. Analyses of water resources have been conducted using a variety of techniques, including qualitative evaluations of media narratives. This study aims to augment these methods by leveraging computational and quantitative techniques from the social sciences focused on text analyses. Specifically, we use natural language processing methods to investigate a large corpus (approx. 1.8M) of newspaper articles spanning approximately 35 years (1982–2017) for insights into human-nature interactions with water. Focusing on local and regional United States publications, our analysis demonstrates important dynamics in water-related dialogue about drinking water and pollution to other critical infrastructures, such as energy, across different parts of the country. Our assessment, which looks at water as a system, also highlights key actors and sentiments surrounding water. Extending these analytical methods could help us further improve our understanding of the complex roles of water in current society that should be considered in emerging activities to mitigate and respond to resource conflicts and climate change.

54 ENVIRONMENTAL SCIENCES↗

Signatures of primordial energy injection from axion strings

Axion strings are horizon-size topological defects that may be produced in the early Universe. Ultralight axion-like particles may form strings that persist to temperatures below that of big bang nucleosynthesis. Such strings have been considered previously as sources of gravitational waves and cosmic microwave background (CMB) polarization rotation. In this work we show, through analytic arguments and dedicated adaptive mesh refinement cosmological simulations, that axion strings deposit a subdominant fraction of their energy into high-energy Standard Model (SM) final states, for example, by the direct production of heavy radial modes that subsequently decay to SM particles. This high-energy SM radiation is absorbed by the primordial plasma, leading to novel signatures in precision big bang nucleosynthesis, the CMB power spectrum, and gamma-ray surveys. In particular, we show that CMB power spectrum data constrains axion strings with decay constants f a ≲ 10 12 GeV , up to model dependence on the ultraviolet completion, for axion masses m a ≲ 10 − 29 eV ; future CMB surveys could find striking evidence of axion strings with lower decay constants. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗

Classification of Ion Mobility Data Using the Neural Network Approach

Determination of atmospheric and surface elemental and molecular composition of various solar system bodies is essential to the development of a firm understanding of the origin and evolution of the solar system. Furthermore, such data is needed to address the intriguing question of whether or not life exists or once existed elsewhere in the Solar System. As such, these measurements are among the primary scientific goals of NASA s current and future planetary missions. In recent years, significant progress toward both miniaturization and field portability of in situ analytical separation and detection devices have been made with future planetary explorations in mind. However, despite all these advances, accurate in situ identification of atmospheric and surface compounds remains a big challenge. In response to that we are developing various hardware and software tools which would enable us to uniquely identify species of interest in a complex chemical environment.

Duong, T. A.↗

Spatiotemporal Pattern Recognition in the PMU Signals in the WECC system

Phasor measurement unit (PMU) data has been used by multiple power system applications, including state estimation, post event analysis, oscillation detection, model validation, and many others. Still, due to its big data nature and availability to general research institutions, comprehensive understanding of the spatiotemporal patterns and underlying mechanisms are incomplete. This study applies a set of signal processing and machine learning approaches aiming at deciphering the characteristic behaviors of multiple phasor measurement units (PMUs) attributes (e.g., voltage, frequency, rate of change of frequency, phase angle), including their auto-correlation, cross-dependence, similarities and discrepancies across units and temporal scales, and distributions of anomalies and their linkages to potential external factors such as weather events. Data analytics are applied to PMUs from the U.S. Western Electricity Coordinating Council (WECC) system. The PMU measurements, recorded events, outages, and weather extremes are all from real world datasets. The findings from the study and mechanistic understanding of the PMU dynamics help provide guidance on system control or preventing blackouts. The derived metrics can be directly used for adjusting or filtering simulated PMU data used for advanced algorithm development.

Hou, Zhangshuan↗

NASA GES DISC Giovanni: Current and Future

Giovanni (Geospatial Interactive Online Visualization and Analysis Infrastructure), developed by the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), has established a reputation among NASA users for easy access, analysis, and visualization of NASA Earth science data. Currently, Giovanni supports over 1900 variables in eight disciplinary areas. Like any other enterprise application, Giovanni faces big data challenges, such as servicing increasingly large data volumes and more complex data types, while at the same time addressing the demands of a more diverse user community, e.g., placing requests for long-term time series from multiple spatially and temporally dense data records. I will present how Giovanni has been evolving from an on-premises, monolithic software application towards a cloud-enabled implementation to address these challenges.

Analytics↗

Lattice Disorder and Oxygen Migration Pathways in Pyrochlore and Defect-Fluorite Oxides

Atomic-scale disorder plays an important role in the chemical and physical properties of oxide materials. The structural flexibility of pyrochlore-type oxides allows for crystal-chemical engineering of these properties. Compositional modification can push pyrochlore oxides toward a disordered defect-fluorite structure with anion Frenkel pair defects that facilitate oxygen migration. The local structure of the long-range average cubic defect-fluorite was recently claimed to consist of randomly arranged orthorhombic weberite-type domains. Here, we show, using low-temperature neutron total-scattering experiments, that this is not the case for Zr-rich defect-fluorites. By analyzing data from the pyrochlore/defect-fluorite Y 2 Sn 2–x Zr x O 7 series using a combination of neutron pair distribution function and big-box modelling, we have differentiated and quantified the relationship between anion sub-lattice disorder and Frenkel defects. These details directly influence the energy landscape for oxygen migration and are crucial for simulations and design of new materials with improved properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Combining Multiple Gyroscope Outputs for Increased Accuracy

A proposed method of processing the outputs of multiple gyroscopes to increase the accuracy of rate (that is, angular-velocity) readings has been developed theoretically and demonstrated by computer simulation. Although the method is applicable, in principle, to any gyroscopes, it is intended especially for application to gyroscopes that are parts of microelectromechanical systems (MEMS). The method is based on the concept that the collective performance of multiple, relatively inexpensive, nominally identical devices can be better than that of one of the devices considered by itself. The method would make it possible to synthesize the readings of a single, more accurate gyroscope (a virtual gyroscope) from the outputs of a large number of microscopic gyroscopes fabricated together on a single MEMS chip. The big advantage would be that the combination of the MEMS gyroscope array and the processing circuitry needed to implement the method would be smaller, lighter in weight, and less power-hungry, relative to a conventional gyroscope of equal accuracy. The method (see figure) is one of combining and filtering the digitized outputs of multiple gyroscopes to obtain minimum-variance estimates of rate. In the combining-and-filtering operations, measurement data from the gyroscopes would be weighted and smoothed with respect to each other according to the gain matrix of a minimum- variance filter. According to Kalman-filter theory, the gain matrix of the minimum-variance filter is uniquely specified by the filter covariance, which propagates according to a matrix Riccati equation. The present method incorporates an exact analytical solution of this equation.

Bayard, David S.↗

FY2019 Energy Efficient Mobility Systems Annual Progress Report

EEMS Program activities during FY 2019 focused on analytical research to understand the impacts that new mobility technologies and services will have at the vehicle, traveler, and overall transportation system-level. This research included the development of vehicle and transportation system simulation models and tools to evaluate the complex interactions among the various actors within the mobility landscape, analysis of empirical data to characterize which solutions may provide the largest benefits, and development of new control systems and algorithms that use vehicle connectivity and automation to improve the performance and efficiency of individual vehicles as well as the overall traffic system. This document presents a brief overview of the EEMS Program and documents progress and results for projects within four of the five EEMS activity areas: (1) the SMART (Systems and Modeling for Accelerated Research in Transportation) Mobility Lab Consortium, (2) High Performance Computing and Big Data Solutions for Mobility Data, (3) Advanced R&D Projects conducted by industry and academia, and (4) Core Modeling, Simulation, and Evaluation, Similarly, the remaining EEMS activity area – (5) Living Labs (managed under VTO’s Technology Integration Program). Each of the individual progress reports provide a project overview and highlights of the technical results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Machine Intelligence for Radiation Science: Summary of the Radiation Research Society 67th Annual Meeting Symposium

The era of high-throughput techniques created big data in the medical field and research disciplines. Machine intelligence (MI) approaches can overcome critical limitations on how those large-scale data sets are processed, analyzed, and interpreted. The 67 th Annual Meeting of the Radiation Research Society featured a symposium on MI approaches to highlight recent advancements in the radiation sciences and their clinical applications. This article summarizes three of those presentations regarding recent developments for metadata processing and ontological formalization, data mining for radiation outcomes in pediatric oncology, and imaging in lung cancer.

radiation↗

Multi Sensor Approach to Address Sustainable Development

The main objectives of Earth Science research are many folds: to understand how does this planet operates, can we model her operation and eventually develop the capability to predict such changes. However, the underlying goals of this work are to eventually serve the humanity in providing societal benefits. This requires continuous, and detailed observations from many sources in situ, airborne and space. By and large, the space observations are the way to comprehend the global phenomena across continental boundaries and provide credible boundary conditions for the mesoscale studies. This requires a multiple sensors, look angles and measurements over the same spot in accurately solving many problems that may be related to air quality, multi hazard disasters, public health, hydrology and more. Therefore, there are many ways to address these issues and develop joint implementation, data sharing and operating strategies for the benefit of the world community. This is because for large geographical areas or regions and a diverse population, some sound observations, scientific facts and analytical models must support the decision making. This is crucial for the sustainability of vital resources of the world and at the same time to protect the inhabitants, endangered species and the ecology. Needless to say, there is no single sensor, which can answer all such questions effectively. Due to multi sensor approach, it puts a tremendous burden on any single implementing entity in terms of information, knowledge, budget, technology readiness and computational power. And, more importantly, the health of planet Earth and its ability to sustain life is not governed by a single country, but in reality, is everyone's business on this planet. Therefore, with this notion, it is becoming an impractical problem by any single organization/country to bear this colossal responsibility. So far, each developed country within their means has proceeded along satisfactorily in implementing their Earth observing needs but it has left a big void in the developing world who have very limited resources to invest in the space measurements. This paper gives some serious thoughts in what options are there in undertaking this tremendous challenge. The problem is multi-dimensional in terms of budget, technology availability, environmental legislations, public awareness, and communication limitations. Some of these issues are introduced, discussed and possible implementation strategies are provided in this paper to move out of this predicament. A strong emphasis is placed on international cooperation and collaboration to see a collective benefit for this effort

Habib, Shahid↗

Big Data Analysis and Technical Review of Regeneration for Carbon Capture Processes

Carbon capture remains an integral technology to mitigate pollution from one of the most prevalent greenhouse gases. CO 2 desorption/absorbent regeneration for both solid- and liquid-based systems is widely recognized as an energy-intensive and costly process operation. Consequently, tremendous work was devoted towards developing new absorbents and regeneration processes to promote their economic feasibility for extensive implementation. In this review, we broadly and deeply review more than 10,000 papers and extract the hidden trends of carbon capture and absorbents regeneration in the past few decades, using a novel data-mining analysis technique. We comprehensively analyzed an array of recent absorbent regeneration methods utilized in post-combustion, pre-combustion, carbon capture from industrial point sources, and direct air carbon capture, with an emphasis on sorbent and solvent-based techniques. In conclusion, advanced regeneration methods in these techniques were illustrated and discussed, followed by recommendations for further research efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences

Data science has primarily focused on big data, but for many physics, chemistry, and engineering applications, data are often small, correlated and, thus, low dimensional, and sourced from both computations and experiments with various levels of noise. Typical statistics and machine learning methods do not work for these cases. Expert knowledge is essential, but a systematic framework for incorporating it into physics-based models under uncertainty is lacking. Here, we develop a mathematical and computational framework for probabilistic artificial intelligence (AI)–based predictive modeling combining data, expert knowledge, multiscale models, and information theory through uncertainty quantification and probabilistic graphical models (PGMs). We apply PGMs to chemistry specifically and develop predictive guarantees for PGMs generally. Our proposed framework, combining AI and uncertainty quantification, provides explainable results leading to correctable and, eventually, trustworthy models. The proposed framework is demonstrated on a microkinetic model of the oxygen reduction reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermochemical Data Fusion Using Graph Representation Learning

Large databases are required for “Big Data” applications in catalysis and materials science. Thermochemical databases can be created by combining data from various sources and by correcting low-fidelity datasets to higher accuracy with minimal computation. To achieve this “data fusion”, thermochemical quantities of interest, calculated at various levels of density functional theory (DFT), need to be mapped to the same, high levels of theory. In this work, a graph theoretical, statistical framework is proposed for such tasks. Subgraph frequencies are shown to provide a natural representation for learning these fusion maps. The maps are linear and are learnt with automated descriptor selection. Using a dataset of as few as ~1% from the QM9 database of 133,885 molecules, these models can predict multiple thermochemical quantities at a higher level of theory with an accuracy of 1 kcal/mol. Here, the method is explainable, generalizable, and provides a diagnostic tool for outlier identification

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗