Data Mining – Motivation and Application
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data mining, NDA, spent fuel↗
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Supporting Documentation for "An Exploratory Data Mining Study of Re-entry Events: Foundations for Multi-Modality Sensing and Data Fusion"
This dataset represents the tables generated as part of this report.
Sawal, Vedant Vinay [Sandia National Laboratories ↗
Community Data Mining Approach for Surface Complexation Database Development
This paper presents a comprehensive data-to-model workflow, including a findable, accessible, interoperable, reusable (FAIR) community sorption database (newly developed LLNL Surface Complexation/Ion Exchange (L-SCIE) database) along with a data fitting workflow to efficiently optimize surface complexation reaction constants with multiple surface complexation model (SCM) constructs. This workflow serves as a universal framework to mine, compile, and analyze large numbers of published sorption data as well as to estimate reaction constants for parameterizing reactive transport models. Here the framework includes (1) data digitization from published papers, (2) data unification including unit conversions, and (3) data-model integration and reaction constant estimation using geochemical software PHREEQC coupled with the universal parameter estimation code PEST. We demonstrate our approach using an analysis of U(VI) sorption to quartz based on a first L-SCIE implementation, concluding that a multisite SCM construct with carbonate surface species yielded the best fit to community data. Surface complexation reaction constants extracted from this approach captured all available sorption data available in the literature and provided insight into previously published reaction constants and surface complexation model constructs. The L-SCIE sorption database presented herein allows for automating this approach across a wide range of metals and minerals and implementing novel machine learning approaches to reactive transport in the future.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Data Mining of Groundwater to Identify MAGs with Methane, Propane and Toluene Monooxygenases
Whole genome sequencing datasets, involving more than 600 groundwater samples, from nine countries, were analyzed to identify metagenome assembled genomes (MAGs) containing full operons for propane monooxygenase, soluble methane monooxygease, toluene monooxygenase and particulate ammonia/methane monooxygenase. The enzymes encoded by these genes are a focus of interest because of their ability to degrade common groundwater contaminants. Due to the large amount of data, sequence analyses involved more than 80 individual KBase narratives. The approach followed the KBase tutorial called "Metagenome-Assembled Genome Extraction from a Compost Microbiome Enrichment" The generated MAGs were exported from each individual narrative into separate summary KBase narratives for each monooxygenase. Three KBase narratives were generated for particulate ammonia/methane monooxygenase, due to the large number of MAGs identified.
59 BASIC BIOLOGICAL SCIENCES↗
My vehicle is a data mine
In this talk we explore how analysis of vehicle data provides information of individual vehicle behaviors, information of other vehicles in the flow of traffic, and insights into the behavior of drivers. Over the last two decades traditional passenger vehicles have been transformed from integrated two-port electrical nodes to cyber-physical systems of communicating computational nodes whose individual state and control variables are shared on a standard controller area network (CAN) bus. As driver assistance systems have crept into vehicles as safety features, driver behaviors can be observed through analysis of the data streams on the CAN bus as these new nodes communicate with one another. The properties of these data streams, as well as architectures and approaches to gather the data, are important to consider when drawing conclusions on the relevance of the data in making decisions at varying levels of the information hierarchy. We will demonstrate several technical challenges associated with these data collection processes, as well as preliminary results that demonstrate application relevance of the data to behavior, traffic, and systems domains.
42 ENGINEERING↗
Unsupervised atomic data mining via multi-kernel graph autoencoders for machine learning force fields
Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and materials science, many common dataset generation techniques are prone to oversampling regions of the potential energy surface. Furthermore, these regions can be difficult to identify and isolate from each other or may not align well with human intuition, making it challenging to systematically remove bias in the dataset. While traditional clustering and pruning (down-sampling) approaches can be useful for this, they can often lead to information loss or a failure to properly identify distinct regions of the potential energy surface due to difficulties associated with the high dimensionality of atomic descriptors. In this work, we introduce the Multi-kernel Edge Attention-based Graph Autoencoder (MEAGraph) model, an unsupervised approach for analyzing atomic datasets. MEAGraph combines multiple linear kernel transformations with attention-based message passing to capture geometric sensitivity and enable effective dataset pruning without relying on labels or extensive training. Demonstrated applications on niobium, tantalum, and iron datasets show that MEAGraph efficiently groups similar atomic environments, allowing for the use of basic pruning techniques for removing sampling bias. This approach provides an effective method for representation learning and clustering that can be used for data analysis, outlier detection, and dataset optimization.
Materials science↗
Data mining the EXFOR database
The EXFOR database contains the largest collection of experimental nuclear reaction data available as well as this data's bibliographic information and experimental details. We created an undirected graph from the EXFOR datasets with graph nodes representing single observables and graph links representing the connections of various types between these observables. This graph is an abstract representation of the connections in EXFOR, similar to graphs of social networks, authorship networks, etc. Analysing this abstract graph, we are able to address very specific questions such as 1) what observables are being used as reference measurements by the experimental community? 2) are these observables given the attention needed by various standards organisations? 3) are there classes of observables that are not connected to these reference measurements? In addressing these questions, we propose several (mostly cross section) observables that should be evaluated and made into reaction reference standards.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells
Big data science informs energy research: large-scale screening of crystal structures identifies unforeseen class of dyes for dye-sensitised solar cells.
14 SOLAR ENERGY↗
Prediction of Solar Radiation on Building Rooftops: A Data-Mining Approach
Solar energy technologies offer a clean, renewable, and domestic energy source, and are essential components of a sustainable energy future. The accurate measurement of solar radiation data is essential for optimum site selection of future distributed solar power plants as well as sizing photovoltaic systems. However, solar radiation data are not readily available because measured sequences of radiation values are obtained for a few locations in a country. When the data are available, they are usually at different time periods and spatial scale. The availability of solar radiation data at hourly or daily time scale will enhance the integration of solar energy into electricity generation and promote a sustainable energy future. The ability to generate approximate solar radiation values is often the only practical way to obtain radiation data at hourly or daily time scale. As a result, several models have been developed for estimating solar radiation values based on analytical, numerical simulation, and statistical approaches. However, these models have inherent challenges. We will discuss some of those challenges in this paper. To enhance the prediction of solar radiation values, a novel approach is presented for estimating solar radiation values using support vector machine technique. The approach accounts for unique characteristics that influence solar radiation values. The preliminary results obtained offer useful insights for model enhancements.
machine learning↗
A data mining approach to estimating rooftop photovoltaic potential in the US
This paper aims to quantify the amount of suitable rooftop area for photovoltaic (PV) energy generation in the continental United States (US). The approach is data-driven, combining Geographic Information Systems analysis of an extensive dataset of Light Detection and Ranging (LiDAR) measurements collected by the Department of Homeland Security with a statistical model trained on these same data. The model developed herein can predict the quantity of suitable roof area where LiDAR data is not available. This analysis focuses on small buildings (1000 to 5000 square feet) which account for more than half of the total available rooftop space in these data (58%) and demonstrate a greater variability in suitability compared to larger buildings which are nearly all suitable for PV installations. This paper presents new results characterizing the size, shape and suitability of US rooftops with respect to PV installations. Overall 28% of small building roofs appear suitable in the continental United States for rooftop solar. Nationally, small building rooftops could accommodate an expected 731 GW of PV capacity and generate 926 TWh/year of PV energy on 4920 km2 of suitable rooftop space which equates to 25% the current US electricity sales.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Deep Data Analysis of Conductive Phenomena on Complex Oxide Interfaces: Physics from Data Mining
Spatial variability of electronic transport in BiFeO3-CoFe2O4 (BFO-CFO) self-assembled heterostructures is explored using spatially resolved first order reversal curve (FORC) current voltage (IV) mapping. Multivariate statistical analysis of FORC-IV data classifies statistically significant behaviors and maps characteristic responses spatially. In particular, regions of grain, matrix, and grain boundary responses are clearly identified. K-means and Bayesian demixing analysis suggests the characteristic response be separated into four components, with hysteretic type behavior localized at the BFO-CFO tubular interfaces. The conditions under which Bayesian components allow direct physical interpretation are explored, and transport mechanisms at the grain boundaries and individual phases are analyzed. This approach conjoins multivariate statistical analysis with physics-based interpretation, actualizing a robust, universal, data driven approach to problem solving, which can be applied to exploration of local transport and other functional phenomena in other spatially inhomogeneous systems.
big data↗
Accelerated In-Storage Data Mining of Light Sources
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59 BASIC BIOLOGICAL SCIENCES↗
Data mining digs up hidden clues to major California earthquake triggers
A powerful computational study of southern California identified 10 times more earthquakes occurred, and 10 times more frequently than previously measured. Researchers were able to detect, understand, and locate quakes more precisely, and they created the most comprehensive earthquake catalog to date. The big data analysis of the entire region also revealed new information, such as triggering mechanisms and hidden foreshocks, which may help predict larger quakes.
58 GEOSCIENCES↗
Community-Scale Attic Retrofit and Home Energy Upgrade Data Mining
Residential retrofit is an essential element of any comprehensive strategy for improving residential energy efficiency, yet remains a challenging proposition to sell to homeowners due to low levels of awareness and lack of financial incentive. The Alliance for Residential Building Innovation (ARBI) implemented a project to increase residential retrofits in Davis, CA called Retrofit Your Attic developed and appropriate data sets were uploaded to the Building America Field Data Repository (BAFDR). Two key conclusions are a broad based public awareness campaign is needed to increase understanding of the makeup and benefits of residential retrofits and a dramatic shift is needed so that efficient homes are appraised and valued at higher levels. The SAVE Act, proposed bipartisan federal legislation [S.1106], offers one way to accomplish this.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
The carbon nanotube formation parameter space: data mining and mechanistic understanding for efficient resource use
Carbon nanotube (CNT) synthesis via catalytic chemical vapor deposition is relatively energy consumptive and among the least efficient reactions with respect to carbon conversion efficiency. Interestingly, these processes can be fed using a diverse set of hydrocarbon starting materials, including methane, ethylene, and acetylene, over a wide range of operating temperatures and carbon-to-hydrogen feedstock ratios. Mapping the parameter space for successful CNT growth through data extraction from published literature illuminated the most energy- and material- efficient synthetic pathways in practice to date and provided insights on thermodynamic limitation of CNT growth (i.e., the fundamental mechanisms of CNT formation). Further experimental investigations confirmed that emergent trends in the literature were the result of physicochemical constraints on the process rather than behavioral inertia in the community. The initiation temperatures for CNT growth from acetylene, ethylene, and methane feedstocks via direct experimentation were 550, 700, and 950 °C, respectively, consistent with the trend in literature-extracted mean optima (642 ± 128, 739 ± 82, and 858 ± 125 °C, respectively). These relative temperatures are consistent with a universal CNT growth mechanism, wherein all carbon feedstocks are converted to alkyne-containing species that serve as direct precursors for CNT growth. Mitigating this step with rational carbon precursor delivery, rather than relying on heat to generate the most reactive precursors in situ, could largely reduce the environmental burdens in CNT manufacturing. Indeed, manipulating the starting gas-phase composition and minimizing the thermal treatment through the use of C 2 H 2 increased carbon conversion yield by a factor of more than 10 compared to C 2 H 4 , and, consequently, should minimize hazardous volatile organic compound and polycyclic aromatic hydrocarbon emissions. Finally, the methodology utilized in this study is transferrable to guide the green synthesis of other materials and should be automated in the future for high-throughput screening of the vast process chemistry literature.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Working Group on Social Internet Data Mining and Analytics for Nuclear Nonproliferation
We examined publicly accessible Wikipedia access logs to determine if safeguard relevant events would be evident through increases in visits to articles related to that event.
98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
Large-Scale Public Transcriptomic Data Mining Reveals a Tight Connection between the Transport of Nitrogen and Other Transport Processes in Arabidopsis
Movement of nitrogen to the plant tissues where it is needed for growth is an important contribution to nitrogen use efficiency. However, we have very limited knowledge about the mechanisms of nitrogen transport. Loading of nitrogen into the xylem and/or phloem by transporter proteins is likely important, but there are several families of genes that encode transporters of nitrogenous molecules (collectively referred to as N transporters here), each comprised of many gene members. In this study, we leveraged publicly available microarray data of Arabidopsis to investigate the gene networks of N transporters to elucidate their possible biological roles. First, we showed that tissue-specificity of nitrogen (N) transporters was well reflected among the public microarray data. Then, we built coexpression networks of N transporters, which showed relationships between N transporters and particular aspects of plant metabolism, such as phenylpropanoid biosynthesis and carbohydrate metabolism. Furthermore, genes associated with several biological pathways were found to be tightly coexpressed with N transporters in different tissues. Our coexpression networks provide information at the systems-level that will serve as a resource for future investigation of nitrogen transport systems in plants, including candidate gene clusters that may work together in related biological roles.
59 BASIC BIOLOGICAL SCIENCES↗
Computational Estimation by Scientific Data Mining with Classical Methods to Automate Learning Strategies of Scientists
Experimental results are often plotted as 2-dimensional graphical plots (aka graphs) in scientific domains depicting dependent versus independent variables to aid visual analysis of processes. Repeatedly performing laboratory experiments consumes significant time and resources, motivating the need for computational estimation. The goals are to estimate the graph obtained in an experiment given its input conditions, and to estimate the conditions that would lead to a desired graph. Existing estimation approaches often do not meet accuracy and efficiency needs of targeted applications. We develop a computational estimation approach called AutoDomainMine that integrates clustering and classification over complex scientific data in a framework so as to automate classical learning methods of scientists. Knowledge discovered thereby from a database of existing experiments serves as the basis for estimation. Challenges include preserving domain semantics in clustering, finding matching strategies in classification, striking a good balance between elaboration and conciseness while displaying estimation results based on needs of targeted users, and deriving objective measures to capture subjective user interests. These and other challenges are addressed in this work. The AutoDomainMine approach is used to build a computational estimation system, rigorously evaluated with real data in Materials Science. Our evaluation confirms that AutoDomainMine provides desired accuracy and efficiency in computational estimation. It is extendable to other science and engineering domains as proved by adaptation of its sub-processes within fields such as Bioinformatics and Nanotechnology.
Computer Science↗