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At least 595 records · Page 33

How Cooperative Engagement Programs Strengthen Sequencing Capabilities for Biosurveillance and Outbreak Response

The threat of emerging and re-emerging infectious diseases continues to be a challenge to public and global health security. Cooperative biological engagement programs act to build partnerships and collaborations between scientists and health professionals to strengthen capabilities in biosurveillance. Biosurveillance is the systematic process of detecting, reporting, and responding to especially dangerous pathogens and pathogens of pandemic potential before they become outbreaks, epidemics, and pandemics. One important tool in biosurveillance is next generation sequencing. Expensive sequencing machines, reagents, and supplies make it difficult for countries to adopt this technology. Cooperative engagement programs help by providing funding for technical assistance to strengthen sequencing capabilities. Through workshops and training, countries are able to learn sequencing and bioinformatics, and implement these tools in their biosurveillance programs. Cooperative programs have an important role in building and sustaining collaborations among institutions and countries. One of the most important pieces in fostering these collaborations is trust. Trust provides the confidence that a successful collaboration will benefit all parties involved. With sequencing, this enables the sharing of pathogen samples and sequences. Obtaining global sequencing data helps to identify unknown etiological agents, track pathogen evolution and infer transmission networks throughout the duration of a pandemic. Having sequencing technology in place for biosurveillance generates the capacity to provide real-time data to understand and respond to pandemics. We highlight the need for these programs to continue to strengthen sequencing in biosurveillance. By working together to strengthen sequencing capabilities, trust can be formed, benefitting global health in the face of biological threats.

60 APPLIED LIFE SCIENCES↗

Improving Cyber Situational Understanding

Effective cybersecurity operations require the ability to analyze large amounts of information to assess security risks and formulate defensive strategies against adversaries. This has become more complex in recent years as the sprawl and interconnectivity of devices grows through implementation of virtualization, cloud computing, and Internet of Things (IoT). The amount of data and analysis required for effective cybersecurity command and control decisions far exceeds humans’ capacity to perform manually. We characterize the analysis problem as cyber situational understanding. The research presented to improve cyber situational understanding focuses on vulnerability analysis and threat intelligence. Regarding vulnerabilities, entities must analyze and plan work for between thousands and tens of thousands of software vulnerabilities annually. Entities heavily use network firewalls to limit vulnerability exposure. As a result, some of these vulnerabilities permit exposure to adversarial exploitation, whereas others are inaccessible and therefore present negligible risk of exploitation. Distinguishing between high and low risk software vulnerabilities requires a deep understanding of the vulnerability, network firewall protection, and characteristics of the targeted device. This problem is solved by extracting network service features from vulnerability data features using both machine-learning and natural language processing. Then, the network firewall topology is parsed to determine which vulnerabilities are reachable by adversaries. Ultimately, a state-based safety analysis ascertains which vulnerabilities are unsafe. A related vulnerability analysis problem occurs in cybersecurity operations when associating an entity’s hardware and software assets to public vulnerability databases. Assets often reveal hardware and software through installation artifacts and network service identification, and entities store these artifacts in inventory databases. However, software and hardware vendors apply a standard Common Platform Enumeration (CPE) naming convention when publicly reporting vulnerabilities. Associating these two datasets often requires many hours to days of manual inspection. The proposed solution automates the mapping approach of human analysts using fuzzy matching techniques, natural language processing, and, ultimately, machine learning to present a small set of recommendations for mapping the two datasets. The result significantly reduces human analysis time and reduces the occurrence of false positives in vulnerability notifications. Finally, cyber threat intelligence (CTI) requires associating cyber observable artifacts, such as IP addresses, URIs, and file hashes, with cyber threat tactics, techniques, and procedures. Unfortunately, most CTI data is compartmentalized across multiple organizations and cannot be shared due to the legal and reputational risk with cyber threat being associated with the entity. The approach to solving this problem inovlves using a distributed ledger with anonymous token spending and authentication. This allows a consortium of semi-trusted entities to share the workload of curating CTI for a threat sharing community’s cooperative benefit.

Huff, Philip↗

Tripal, a community update after 10 years of supporting open source, standards-based genetic, genomic and breeding databases

Abstract Online, open access databases for biological knowledge serve as central repositories for research communities to store, find and analyze integrated, multi-disciplinary datasets. With increasing volumes, complexity and the need to integrate genomic, transcriptomic, metabolomic, proteomic, phenomic and environmental data, community databases face tremendous challenges in ongoing maintenance, expansion and upgrades. A common infrastructure framework using community standards shared by many databases can reduce development burden, provide interoperability, ensure use of common standards and support long-term sustainability. Tripal is a mature, open source platform built to meet this need. With ongoing improvement since its first release in 2009, Tripal provides full functionality for searching, browsing, loading and curating numerous types of data and is a primary technology powering at least 31 publicly available databases spanning plants, animals and human data, primarily storing genomics, genetics and breeding data. Tripal software development is managed by a shared, inclusive governance structure including both project management and advisory teams. Here, we report on the most important and innovative aspects of Tripal after 11 years development, including integration of diverse types of biological data, successful collaborative projects across member databases, and support for implementing FAIR principles.

59 BASIC BIOLOGICAL SCIENCES↗

Data for Monitoring Fracture Saturation with Internal Transportable Seismic Sources and Twin Neural Networks

Seismic coda-wave analysis is a well-developed method for detecting subtle physical changes in complex media by measuring arrival times in the late-arriving energy from multiply-scattered or reflected waves. However, a challenge arises when multiply-scattered waves are not sufficiently separated in time from the direct arrivals to provide a clear coda wave train. Additional complications for monitoring changes in fracture systems arise when the signals originate from unsynchronized internal sources, such as natural induced seismicity, from acoustic emission, or from transportable intra-fracture sources (chattering dust), that generate uncontrolled signals that vary in arrival time, amplitude and frequency content. Here, we use a twin neural network (also known as a Siamese neural network) for dimensionality reduction to analyze signals from chattering dust to classify the fluid saturation state of a synthetic fracture system. The twin neural network with shared weights generates a low-dimensional representation of the data input by minimizing contrastive loss, serving as the input to a multiclass classifier that accurately classifies whether multiple fractures in a fracture system are fully saturated or partially saturated, or whether a change in saturation has occurred in different fractures in the system. These results show that information buried in unresolved codas from uncontrolled sources can be extracted using machine learning to monitor the evolution of fracture systems caused by physical and chemical processes even when the scattered and direct wave fields overlap.

58 GEOSCIENCES↗

Constrained Deep Reinforcement Learning for Energy Sustainable Multi-UAV Based Random Access IoT Networks With NOMA

In this paper, we apply the Non-Orthogonal Multiple Access (NOMA) technique to improve the massive channel access of a wireless IoT network where solar-powered Unmanned Aerial Vehicles (UAVs) relay data from IoT devices to remote servers. Specifically, IoT devices contend for accessing the shared wireless channel using an adaptive p-persistent slotted Aloha protocol; and the solar-powered UAVs adopt Successive Interference Cancellation (SIC) to decode multiple received data from IoT devices to improve access efficiency. To enable an energy-sustainable capacity-optimal network, we study the joint problem of dynamic multi-UAV altitude control and multi-cell wireless channel access management of IoT devices as a stochastic control problem with multiple energy constraints. We first formulate this problem as a Constrained Markov Decision Process (CMDP), and propose an online model-free Constrained Deep Reinforcement Learning (CDRL) algorithm based on Lagrangian primal-dual policy optimization to solve the CMDP. Extensive simulations demonstrate that our proposed algorithm learns a cooperative policy in which the altitude of UAVs and channel access probability of IoT devices are dynamically controlled to attain the maximal long-term network capacity while ensuring energy sustainability of UAVs, outperforming baseline schemes. The proposed CDRL agent can be trained on a small network, yet the learned policy can efficiently manage networks with a massive number of IoT devices and varying initial states, which can amortize the cost of training the CDRL agent.

42 ENGINEERING↗

An improved dataset for predicting mammal infecting viruses from genetic sequence information

There have been several attempts to develop machine learning (ML) models to identify human infecting viruses from their genomic sequences, with varying degrees of success. Direct comparison between models is problematic, because these models are typically trained and evaluated on different datasets with alternative data splitting schemes, features, and model performance metrics. In this paper we present a standardized dataset of mammal infecting and non-infecting viral pathogens, refined from the previous work of Mollentze et al. to include the latest literature evidence, roughly doubling the number of curated host-virus records available to the community, and new host target labels, primate and mammal. The new host labels were included for several reasons, including previous reports that classification performance is better at broader taxonomic ranks and the idea that there may be more data for primate infection that might serve as a suitable proxy for zoonotic potential and avoidance of false positives for human infection due to absence of evidence. On this dataset, we report the performance of eight machine learning models for predicting mammal-infecting viruses from their genomic sequences. We find that randomly assigning cases in our improved dataset to training/testing sets, when compared to the original assignments into training/testing in Mollentze et al., increases the overall average ROC AUC of prediction of human infection from 0.663 ± 0.070 to 0.784 ± 0.013, consistent with the reduction in phylogenetic distance between train and test sets (relative entropy change from 3.00 to 0.08). The broadest host category of mammal infection can be predicted most reliably at 0.850 ± 0.020. We share our improved dataset and code to enable standardized comparisons of machine learning methods to predict human host infections. Overall, we have presented preliminary evidence that classification of virus host infection is more tractable at higher taxonomic ranks, that unsurprisingly reducing the phylogenetic distance between training and test sets can improve predictive performance, that peptide kmer features appear to be harmful to out of sample model performance, and we are left with the question of whether models for virus host prediction can reasonably be expected to perform well in out of sample scenarios given the likelihood that viruses do not share a common ancestor. Consistent with this concern, when the data is resampled such that there is no overlap between viral families in training and test sets (relative entropy > 24), models perform no better than random chance at prediction of human infection regardless of whether kmers are included (ROC AUC 0.50 ± 0.08) or not (ROC AUC 0.50 ± 0.04).

59 BASIC BIOLOGICAL SCIENCES↗

Ride-hailing and taxi versus walking: Long term forecasts and implications from large-scale behavioral data

Introduction: Although ride-hailing and taxi trips can potentially reduce single-occupant vehicle trips and auto ownership, they can also replace pedestrian trips. Because physical activity is associated with improved health outcomes, the extent to which ride-hailing and taxi travel captures walking's mode share is of interest to policymakers. Methods: Based on large-scale behavioral data from the 2017 U.S. National Household Travel Survey, this paper reports on the development of a full Bayesian logistic regression model for determining the mode split between (1) ride-hailing and taxi and (2) walk while accounting for unobserved heterogeneity. The results from the stand-alone model inform two longer-term travel forecasting scenarios: a) higher risk of walk trips converting to ride-hailing and taxi, specifically in the future with high prevalence of automated vehicles, b) higher probability of such trips remaining as walking. Results: The results revealed that some of the important characteristics that increase the likelihood of a traveler using the ride-hailing and taxi mode versus walking include having a longer trip, using a smartphone to access the internet, having an interest in technologies, having a medical condition, and living in a metropolitan area with rail access. Further, the results from the first scenario suggest that an overall increase of up to 2.9% in the ride-hailing and taxi mode share may be expected. The second scenario shows that between 68% and 76% of ride-hailing and taxi trips could be diverted to walking if supportive pedestrian infrastructure were provided in the case study locations. The planning process can be adapted to consider not only congestion, crash, and emissions impacts of such shifts but also the effects of a loss of physical activity. Conclusions: The study findings show how the ride-hailing and taxi mode competes with walking. Further, the findings enable planners to update their regional travel forecasting models; policy makers can thus encourage active travel by prioritizing pedestrian infrastructure investments that may divert ride-hailing and taxi trips to walking. However, equity should be a key consideration to ensure that addressing the competition between these two modal choices does not hinder the provision of pedestrian facilities in communities that depend on walking.

99 GENERAL AND MISCELLANEOUS↗

Fragment-based determination of a proteinase K structure from MicroED data using ARCIMBOLDO_SHREDDER

Structure determination of novel biological macromolecules by X-ray crystallography can be facilitated by the use of small structural fragments, some of only a few residues in length, as effective search models for molecular replacement to overcome the phase problem. Independence from the need for a complete pre-existing model with sequence similarity to the crystallized molecule is the primary appeal of ARCIMBOLDO , a suite of programs which employs this ab initio algorithm for phase determination. Here, the use of ARCIMBOLDO is investigated to overcome the phase problem with the electron cryomicroscopy (cryoEM) method known as microcrystal electron diffraction (MicroED). The results support the use of the ARCIMBOLDO_SHREDDER pipeline to provide phasing solutions for a structure of proteinase K from 1.6 Å resolution data using model fragments derived from the structures of proteins sharing a sequence identity of as low as 20%. ARCIMBOLDO_SHREDDER identified the most accurate polyalanine fragments from a set of distantly related sequence homologues. Alternatively, such templates were extracted in spherical volumes and given internal degrees of freedom to refine towards the target structure. Both modes relied on the rotation function in Phaser to identify or refine fragment models and its translation function to place them. Model completion from the placed fragments proceeded through phase combination of partial solutions and/or density modification and main-chain autotracing using SHELXE . The combined set of fragments was sufficient to arrive at a solution that resembled that determined by conventional molecular replacement using the known target structure as a search model. This approach obviates the need for a single, complete and highly accurate search model when phasing MicroED data, and permits the evaluation of large fragment libraries for this purpose.

59 BASIC BIOLOGICAL SCIENCES↗

Shared Use Travel Behavior for Improving Rural Mobility: Insights from Greene County, Pennsylvania

Rural communities are considered disadvantaged communities as they suffer from a lack of transport options. Thus, rural regionsprovide less accessibility for commuters to reach their destination as opposed to urban regions. However, the issues of transport disadvantageand shared use mobility in rural areas within the United States (US) have not been well investigated. Furthermore, transport disadvantagediffers between communities and regions across the globe; thus, there is a need to study the behavioral choices of rural commuters within theUS context. This study contributes by analyzing the behavioral choices of rural communities within the US through a case study site ofWaynesburg, Pennsylvania, for adopting a shared use shuttle service. K-means clusters showed that trips from the survey data were a goodrepresentation of real trips from Ecolane. Furthermore, random parameter-based binary logit models were calibrated using data collected fromstudents, faculty, and residents in Waynesburg, Greene County, to study the behavioral choices of commuters. The findings for the faculty andstudents group revealed that prior experience with shared services increases the likelihood of using a shared shuttle. An important personalcharacteristic of inconvenience showed a higher propensity toward using existing modes as opposed to a shared shuttle. Such commutersvalue personal vehicles as more convenient as they have childcare responsibilities and varying schedules for work that require them to moveback and forth across locations, thus making a shared shuttle less attractive for them. The socioeconomic factors of age and gender show ahigher propensity for using shared shuttles. Furthermore, the findings from this study could be helpful for agencies in improving rural mobility andconsidering such shared mobility services for rural communities

42 ENGINEERING↗

An Integral Activity-Based Protein Profiling Method for Higher Throughput Determination of Protein Target Sensitivity to Small Molecules

Activity-based protein profiling (ABPP) is a chemoproteomic technique that uses small molecule probes to label active enzymes selectively and covalently in complex proteomes. Competitive ABPP, which involves treatment of the active proteome with an analyte of interest, is especially powerful for profiling how small molecules impact specific protein activities. Advances in higher throughput workflows have made it possible to generate extensive competitive ABPP data across diverse biological samples, making this approach highly appealing for characterizing shared and unique proteins affected by perturbations such as drug or chemical exposures. To use the competitive ABPP approach effectively to understand potential adverse effects of chemicals of concern (CoC), a wide range of concentrations may be needed, particularly for chemicals that lack potency or toxicity data. In this work, we present an integral competitive ABPP method that enables target sensitivity determination for different organophosphate (OP) pesticides as model toxicants. Using previously developed OP-ABPs, we optimized conditions for tandem mass tag (TMT) multiplexing of ABPP samples and compared conventional competitive ABPP involving samples at discrete paraoxon concentrations to pooled samples across that same concentration range. We then expanded our approach to compare protein target sensitivities toward two additional OP pesticides, chlorpyrifos oxon and malaoxon. The results showed that differences in integral intensities for the pooled competition sample can be used to evaluate the relative sensitivity of specific proteins without increasing the overall number of samples. For 8 CoC concentrations of interest, this strategy reduced the number of TMT plexes and the corresponding number of LC–MS/MS analyses 3-fold. In conclusion, we envision the integral ABPP (IABPP) method will provide a means to screen diverse chemicals more rapidly to identify both high and low sensitivity protein targets.

activity-based probes↗

Waveform Data Quality Assessment

Healthy seismoacoustic sensors and accurate metadata are critical to all the science objectives of both the Source Physics Experiment (SPE) Rock Valley Direct Comparison (RV/DC) and LowYield Physics Experiment-1 (LYNM PE-1). Both projects share similar seismoacoustic stations. We provide a plan on how to move forward with waveform data quality assessments (QA) to the working groups. The identification of stations with instrument response errors will be useful to researchers using amplitudes to study source effects and Earth attenuation. The data QA can also be useful for field technicians to help identify and correct problem sites.

47 OTHER INSTRUMENTATION↗

Carbonate clumped isotope analysis (Δ 47 ) of 21 carbonate standards determined via gas‐source isotope‐ratio mass spectrometry on four instrumental configurations using carbonate‐based standardization and multiyear data sets

Rationale Clumped isotope geochemistry examines the pairing or clumping of heavy isotopes in molecules and provides information about the thermodynamic and kinetic controls on their formation. The first clumped isotope measurements of carbonate minerals were first published 15 years ago, and since then, interlaboratory offsets have been observed, and laboratory and community practices for measurement, data analysis, and instrumentation have evolved. Here we briefly review historical and recent developments for measurements, share Tripati Lab practices for four different instrument configurations, test a recently published proposal for carbonate‐based standardization on multiple instruments using multi‐year data sets, and report values for 21 different carbonate standards that allow for recalculations of previously published data sets. Methods We examine data from 4628 standard measurements on Thermo MAT 253 and Nu Perspective IS mass spectrometers, using a common acid bath (90°C) and small‐sample (70°C) individual reaction vessels. Each configuration was investigated by treating some standards as anchors (working standards) and the remainder as unknowns (consistency standards). Results We show that different acid digestion systems and mass spectrometer models yield indistinguishable results when instrument drift is well characterized. For linearity correction, mixed gas‐and‐carbonate standardization or carbonate‐only standardization yields similar results. No difference is observed in the use of three or eight working standards for the construction of transfer functions. Conclusions We show that all configurations yield similar results if instrument drift is robustly characterized and validate a recent proposal for carbonate‐based standardization using large multiyear data sets. Δ 47 values are reported for 21 carbonate standards on both the absolute reference frame (ARF; also refered to as the Carbon Dioxide Equilibrated Scale or CDES) and the new InterCarb‐Carbon Dioxide Equilibrium Scale (I‐CDES) reference frame, facilitating intercomparison of data from a diversity of labs and instrument configurations and restandardization of a broad range of sample sets between 2006, when the first carbonate measurements were published, and the present.

58 GEOSCIENCES↗

Cloverleaf Data Artifacts for ArtIMis LDRD

This report summarizes the use of the open-source CloverLeaf/CloverLeaf3D mini-apps to generate synthetic data sets to train foundation models for the ArtIMis LDRD DI. These data artifacts are intended to be used by LANL collaborators and shared externally with our university and institutional partners. Note that CloverLeaf/CloverLeaf3D is not a LANL simulation code.

97 MATHEMATICS AND COMPUTING↗

Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy

Atom probe tomography, and related methods, probe the three-dimensional architecture of a material. The software tools that microscopists use, and how these tools are connected into workflows, makes a substantial contribution to the accuracy and precision of such a material characterization experiment. Typically, we adapt methods from other communities like mathematics, data science, computational geometry, artificial intelligence, or scientific computing. We also realize that improving on research data management is a challenge when it comes to align with the FAIR data stewardship principles. Faced with this global challenge, we are convinced that collaborating is useful. Here, we report the results and challenges with an inter-laboratory call for developing test cases for several types of atom probe software tools. The results support why defining detailed recipes of software workflows and sharing these recipes is necessary and rewarding: Open source tools and (meta)data exchange can help to make our day-to-day data processing tasks become more efficient, the training of new users and knowledge transfer become easier, and assist us with automated quantification of uncertainties to gain access to substantiated results.

36 MATERIALS SCIENCE↗

Optimizing inference of segmentation on high-resolution images in MLExchange

MLExchange is a machine learning (ML) operations platform providing web user-interfaces (UIs) for data visualization and analysis pipelines at synchrotron facilities. Among these UIs is the segmentation app which helps synchrotron users utilize ML algorithms to automatically segment high-resolution scientific images with minimal manual annotation effort. In this work, we share code optimizations that significantly speed up the segmentation inference workflow of large data in short time. By optimizing the sequence of CPU-GPU data transfers and introducing CPU parallelization to key operations, we improve the per-device, per-image frame computational efficiency and observe close to 3×$$\times$$ speedup over the original segmentation inference workflow run time when utilizing a single GPU. Further adaptations enabling multi-GPU inference yield more than 40×$$\times$$ speedup with 100 GPUs compared to the optimized single GPU inference workflow. This acceleration of the segmentation inference workflow will provide MLExchange users with easy access to segmentation results with little wait time.

Lu, Shizhao↗

Automated Extraction of Energy Systems Information from Remotely Sensed Data: A Review and Analysis

We report high quality energy systems information is a crucial input to energy systems research, modeling, and decision-making. Unfortunately, actionable information about energy systems is often of limited availability, incomplete, or only accessible for a substantial fee or through a non-disclosure agreement. Recently, remotely sensed data (e.g., satellite imagery, aerial photography) have emerged as a potentially rich source of energy systems information. However, the use of these data is frequently challenged by its sheer volume and complexity, precluding manual analysis. Recent breakthroughs in machine learning have enabled automated and rapid extraction of useful information from remotely sensed data, facilitating large-scale acquisition of critical energy system variables. Here we present a systematic review of the literature on this emerging topic, providing an in-depth survey and review of papers published within the past two decades. We first taxonomize the existing literature into ten major areas, spanning the energy value chain. Within each research area, we distill and critically discuss major features that are relevant to energy researchers, including, for example, key challenges regarding the accessibility and reliability of the methods. We then synthesize our findings to identify limitations and trends in the literature as a whole, and discuss opportunities for innovation. These include the opportunity to extend the methods beyond electricity to broader energy systems and wider geographic areas; and the ability to expand the use of these methods in research and decision making as satellite data become cheaper and easier to access. We also find that there are persistent challenges: limited standardization and rigor of performance assessments; limited sharing of code, which would improve replicability; and a limited consideration of the ethics and privacy of data.

97 MATHEMATICS AND COMPUTING↗

ReachNow EV Driving Data From Seattle, WA, Portland, OR, and New York, NY

ReachNow provided Idaho National Laboratory (INL) with a dataset describing approximately 49,000 trips taken by customers and employees in approximately 100 BMW i3 EVs operating in ReachNow's free-floating car-sharing fleets in Seattle, WA, Portland, OR, and New York, NY between May 2016 and February 2017. Data fields include vehicle rental period start and end timestamps, the location where vehicles were parked at the start and end of rental periods, and distance driven during rental periods. A field categorizing the user during each rental period is also included. This field makes it possible to identify when vehicles were rented by customers and when vehicles were driven by fleet management team employees to reposition, charge, or service the vehicles.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Parton distributions and lattice-QCD calculations: Toward 3D structure

The strong force which binds hadrons is described by the theory of quantum chromodynamics (QCD). Determining the character and manifestations of QCD is one of the most important and challenging outstanding issues necessary for a comprehensive understanding of the structure of hadrons. Within the context of the QCD parton picture, the parton distribution functions (PDFs) have been remarkably successful in describing a wide variety of processes. However, these PDFs have generally been confined to the description of collinear partons within the hadron. New experiments and facilities provide the opportunity to additionally explore the transverse structure of hadrons which is described by generalized parton distributions (GPDs) and transverse-momentum-dependent parton distribution functions (TMD PDFs). In our previous report Lin et al. (2018), we compared and contrasted the two main approaches used to determine the collinear PDFs: the first based on perturbative QCD factorization theorems, and the second based on lattice-QCD calculations. In the present report, we provide an update of recent progress on the collinear PDFs, and also expand the scope to encompass the generalized PDFs (GPDs and TMD PDFs). We review the current state of the various calculations, and consider what new data might be available in the near future. We also examine how a shared effort can foster dialog between the PDF and lattice-QCD communities, and yield improvements for these generalized PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗