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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17

ASME V\&V challenge problem: Surrogate-based V&V

The process of verification and validation can be resource intensive. From the computational model perspective, the resource demand typically arises from long simulation run times on multiple cores coupled with the need to characterize and propagate uncertainties. In addition, predictive computations performed for safety and reliability analyses have similar resource requirements. For this reason, there is a tradeoff between the time required to complete the requisite studies and the fidelity or accuracy of the results that can be obtained. At a high level, our approach is cast within a validation hierarchy that provides a framework in which we perform sensitivity analysis, model calibration, model validation, and prediction. The evidence gathered as part of these activities is mapped into the Predictive Capability Maturity Model to assess credibility of the model used for the reliability predictions. With regard to specific technical aspects of our analysis, we employ surrogate-based methods, primarily based on polynomial chaos expansions and Gaussian processes, for model calibration, sensitivity analysis, and uncertainty quantification in order to reduce the number of simulations that must be done. The goal is to tip the tradeoff balance to improving accuracy without increasing the computational demands.

42 ENGINEERING↗

Hofmann Stability Charts Revisited for PIP-II: From Classical Theory to Assumption-Free and ML-Driven Maps

The Hofmann stability chart remains a standard for visualizing parametric resonances in space-charge–dominated linacs, but its use typically relies on non-oscillatory Vlasov dispersion relations with simplifying assumptions (continuous focusing, KV phase space, linear optics, limited transverse–longitudinal coupling). We revisit the chart for the PIP-II linac along three tracks. (1) We reproduce the conventional maps in the (νz/νx, νx/ν0x) plane for relevant εz/εx, providing a validated reference. (2) We remove key assumptions by deriving stability surfaces directly from multi-particle tracking with realistic lattice discreteness, RF defocusing, solenoid/quad optics, and bunched-beam dynamics; local tunes and early-time growth rates are estimated from envelope oscillations and projected to the same coordinates. These assumption-reduced maps recover the canonical stopbands while revealing shifts and broadenings driven by tune modulation, non-KV distributions, and transverse–longitudinal coupling at PIP-II intensities. (3) We train a compact machine-learning surrogate that emulates the growth surface from zero-current optics, tune depression, emittance ratio, bunching factor, and selected lattice descriptors, enabling rapid scans and online working-point selection. We compare the three representations on representative PIP-II sections and discuss implications for commissioning guard bands, resonance avoidance, and routine operations.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗

Convolutional Neural Network Approach for Mapping Arctic Vegetation Using Multi-Sensor Remote Sensing Fusion

Accurate and high-resolution maps of vegetation are critical for projects seeking to understand the terrestrial ecosystem processes and land-atmosphere interactions in Arctic ecosystems, such as U.S. Department of Energy's Next Generation Ecosystem Experiment (NGEE) Arctic. However, most existing Arctic vegetation maps are at a coarse resolution and with a varying degree of detail and accuracy. Remote sensing-based approaches for mapping vegetation, while promising, are challenging in high latitude environments due to frequent cloud cover, polar darkness, and limited availability of high-resolution remote sensing datasets (e.g., ~ 5 m). This study proposes a new remote sensing based multi-sensor data fusion approach for developing high-resolution maps of vegetation in the Seward Peninsula, Alaska. We focus detailed analysis and validation study around the Kougarok river, located in the central Seward Peninsula of Alaska. We seek to evaluate the integration of hyper-spectral, multi-spectral, radar, and terrain datasets using unsupervised and supervised classification techniques over a ~343.72 km 2 area for generating vegetation classifications at a variety of resolutions (5 m and 12.5 m). We fist applied a quantitative goodness-of-fit method, called Mapcurves, that shows the degree of spatial concordance between the public coarse resolution maps and k-means clustering values and relabels the k values based on the best overlap. We develop a convolutional neural network (CNN) approach for developing high resolution vegetation maps for our study region in Arctic. We compare two CNN approaches: (1) breaking up the images into small patches (e.g., 6 × 6) and predict the vegetation class for entire patch and (2) semantic segmentation and predict the vegetation class for every pixel. We also perform accuracy assessments of the developed data products and evaluate varying CNN architectures. The fusion of hyperspectral and optical datasets performed the best, with accuracy values increased from 0.64 to 0.96-0.97 when using a training map produced by unsupervised clustering and Mapcurves labeling for both CNN models.

Langford, Zach↗

Experimental Pressure Measurements on Hydropower Turbine Runners

The range of hydrodynamic operating conditions to which the turbine is exposed results in significant pressure fluctuations on both the pressure and suction sides of the blades. Understanding these dynamic pressures has a range of applications. Structurally, the resulting dynamic loads are significant in understanding the design life and maintenance schedule of the bearing, shafts and runner components. The pulsing pressures have also been seen to have a detrimental effect on the surface condition of the blades. Biologically, the pressure gradients and pressure extremes are the primary driver of barotrauma for fish passing through hydroturbines. Improvements in computational fluid dynamics (CFD) can be used to simulate such unsteady pressures in the regions of concern. High frequency model scale and prototype measurements of pressures at the blade are important in the validation of these models. Experimental characterization of pressure fields over hydroturbine blades has been demonstrated by a number of studies which using multiple pressure transducers to map the pressure contours on the runner blades. These have been performed at both model and prototype scales, often to validate computational models of the pressure and flow fields over the blades. This report provides a review of existing studies in which the blade pressure was measured in situ. The report assesses the technology for both model and prototype scale testing. The details of the primary studies in this field are reported and used to inform the types of hardware required for similar experiments based on the Ice Harbor Dam owned by the US Corps of Engineers on the Snake River, WA, USA. Such a study would be used to validate the CFD performed for the BioPA.

13 HYDRO ENERGY↗

Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge

This paper describes outcomes of the 2019 Cryo-EM Model Challenge. The goals were to (1) assess the quality of models that can be produced from cryogenic electron microscopy (cryo-EM) maps using current modeling software, (2) evaluate reproducibility of modeling results from different software developers and users and (3) compare performance of current metrics used for model evaluation, particularly Fit-to-Map metrics, with focus on near-atomic resolution. Our findings demonstrate the relatively high accuracy and reproducibility of cryo-EM models derived by 13 participating teams from four benchmark maps, including three forming a resolution series (1.8 to 3.1 Å). The results permit specific recommendations to be made about validating near-atomic cryo-EM structures both in the context of individual experiments and structure data archives such as the Protein Data Bank. We recommend the adoption of multiple scoring parameters to provide full and objective annotation and assessment of the model, reflective of the observed cryo-EM map density.

59 BASIC BIOLOGICAL SCIENCES↗

QUIJOTE scientific results – IV. A northern sky survey in intensity and polarization at 10–20 GHz with the multifrequency instrument

ABSTRACT We present QUIJOTE intensity and polarization maps in four frequency bands centred around 11, 13, 17, and 19 GHz, and covering approximately 29 000 deg2, including most of the northern sky region. These maps result from 9000 h of observations taken between May 2013 and June 2018 with the first QUIJOTE multifrequency instrument (MFI), and have angular resolutions of around 1°, and sensitivities in polarization within the range 35–40 µK per 1° beam, being a factor ∼2–4 worse in intensity. We discuss the data processing pipeline employed, and the basic characteristics of the maps in terms of real space statistics and angular power spectra. A number of validation tests have been applied to characterize the accuracy of the calibration and the residual level of systematic effects, finding a conservative overall calibration uncertainty of 5 per cent. We also discuss flux densities for four bright celestial sources (Tau A, Cas A, Cyg A, and 3C274), which are often used as calibrators at microwave frequencies. The polarization signal in our maps is dominated by synchrotron emission. The distribution of spectral index values between the 11 GHz and WMAP 23 GHz map peaks at β = −3.09 with a standard deviation of 0.14. The measured BB/EE ratio at scales of ℓ = 80 is 0.26 ± 0.07 for a Galactic cut |b| > 10°. We find a positive TE correlation for 11 GHz at large angular scales (ℓ ≲ 50), while the EB and TB signals are consistent with zero in the multipole range 30 ≲ ℓ ≲ 150. The maps discussed in this paper are publicly available.

Astronomy & Astrophysics↗

Fine-Grained Application Energy and Power Measurements on the Frontier Exascale System

The increasing complexity and power/energy demands of heterogeneous exascale systems, such as the Frontier supercomputer, present significant challenges for measuring and optimizing power consumption in applications. Current tools either lack the resolution to capture fine-grained power and energy measurements, fail to validate in-band measurements against out-of-band power sensors, or cannot integrate this information with application performance events in a scalable manner. This paper introduces a novel open-source performance toolkit that integrates extended PAPI components with Score-P plugins to enable in-band, fine-grained power and energy measurements, while also supporting validation using power meter measurements for both CPUs and GPUs. One key contribution is the ability to perform millisecond-level power and energy measurements for AMD MI250X GPUs, mapping them to application performance events within a single trace and measurement system that scales. Our toolkit combines coarse-grained measurements from cray_pm counters with high-resolution metrics from rocm_smi and RAPL, converting GPU instantaneous accumulated energy into power to capture both transient and steady-state power behavior, a capability often missed by out-of-band and monitoring tools. By mapping these metrics to specific application regions, developers can identify energy hotspots, address inefficiencies in GPU kernel execution, and validate in-band measurements against external measurements. We demonstrate the effectiveness of this approach through case studies using benchmarks such as GPU rocblas_sgemm, BLIS c_blas_dgemm, and rocHPL, highlighting the variability of the measurements and the impact of transient power spikes on kernel-level efficiency.

Hernandez Mendoza, Oscar [ORNL] (ORCID:00000002538↗

Data for Renewable Energy Planning, Policy, and Investment

Reliable, robust, and validated data are critical for informed planning, policy development, and investment in the clean energy sector. The Renewable Energy (RE) Explorer was developed to support data-driven renewable energy analysis that can inform key renewable energy decisions globally. This document presents the types of geospatial and other data at the core of renewable energy analysis and decision making. Individual data sets used to inform decisions vary in relation to spatial and temporal resolution, quality, and overall usefulness. From Data to Decisions, a complementary geospatial data and analysis decision guide, provides an in-depth view of these and other considerations to enable data-driven planning, policymaking, and investment. Data support a wide variety of renewable energy analyses and decisions, including technical and economic potential assessment, renewable energy zone analysis, grid integration, risk and resiliency identification, electrification, and distributed solar photovoltaic potential. This fact sheet provides information on the types of data that are important for renewable energy decision making using the RE Data Explorer or similar types of geospatial analysis tools.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Pairing Directional Solar Inputs From Ray Tracing to Solar Receiver/Reactor Heat Transfer Models on Unstructured Meshes: Development and Case Studies

A novel method for pairing surface irradiation and volumetric absorption from Monte Carlo ray tracing to computational heat transfer models is presented. The method is well-suited to directionally and spatially complex concentrated radiative inputs (e.g., solar receivers and reactors). The method employs a generalized algorithm for directly mapping absorbed rays from a Monte Carlo ray tracing model to boundary or volumetric source terms in the computational mesh. The algorithm is compatible with unstructured, two and three-dimensional meshes with varying element shapes. Four case studies were performed on a directly irradiated, windowed solar thermochemical reactor model to validate the method. The method was shown to conserve energy and preserve spatial variation when mapping rays from a Monte Carlo ray tracing model to a computational heat transfer model in ansys fluent.

14 SOLAR ENERGY↗

Multi-Split Variable Refrigerant Flow (VRF) System Building Energy Simulations Using Performance Maps

Multi-split variable refrigerant flow (VRF) systems are highly energy-efficient HVAC (heating, ventilation and air conditioning) technologies that connect a single outdoor unit to multiple independent indoor terminal units using a common refrigerant circuit and a variable-speed compressor. Building energy simulations that incorporate VRF systems help model their unique operational characteristics and predict energy consumption in specific building designs. Traditionally, EnergyPlus models these systems by employing multiple sets of performance curves to characterize both individual terminal units and the outdoor unit. However, producing these curves is labor intensive and error prone, and they often do not capture all the key input and output variables. This paper introduces a novel approach that uses multi-dimensional performance maps to model VRF systems in building environments for space cooling. In this approach, performance maps are developed at the component level—separately for the outdoor unit and for each indoor terminal. The new modeling method is validated within EnergyPlus via a Python plug-in that contains a simple solver loop to coordinate the component-level, indoor, and outdoor unit maps. Furthermore, because performance maps can span more variables than traditional performance curves, they offer the opportunity to implement advanced controls, such as enhanced dehumidification and compressor modulation. A VRF air conditioner’s hardware system was modeled using the DOE/ORNL Heat Pump Design Model, which was automated to produce extensive performance maps for both the indoor and outdoor units.

Shen, Bo [ORNL] (ORCID:0000000336600393)↗

Optimizing a Knowledge-driven Prospectivity Model for Gold Deposits Within Peräpohja Belt, Northern Finland

This paper combines knowledge- and data-driven prospectivity mapping approaches by using the receiver operating characteristics (ROC) spatial statistical technique to optimize the process of rescaling input datasets and the process of data integration when using a fuzzy logic prospectivity mapping method. The methodology is tested in an active mineral exploration terrain within the Paleoproterozoic Peräpohja Belt (PB) in the Northern Fennoscandian Shield, Finland. The PB comprises a greenschist to amphibolite facies, complexly deformed supracrustal sequence of variable quartzites, mafic volcanic rocks and volcaniclastic rocks, carbonate rocks, black shales, mica schists and graywackes. These formations were deposited on Archean basement and 2.44 Ga layered intrusions, during the multiple rifting of the Archean basement (2.44–1.92 Ga). Younger intrusive units in the PB comprise 2.20–2.13 Ga gabbroic sills or dikes and 1.98 Ga A-type granites. Metamorphism and complex deformation of the PB took place during the Svecofennian orogeny (1.9–1.8 Ga) and were followed by intrusions of post-orogenic granitoids (1.81–1.77 Ga). The recent mineral exploration activities have indicated several gold-bearing mineral occurrences within the PB. The Rompas Au-U mineralization is hosted within deformed and metamorphosed calc-silicate veins enclosed within mafic volcanic rocks and contains uranium-bearing zones without gold and very high-grade (>10,000 g/t Au) gold pockets with uraninite and uraninite-pyrobitumen nodules. In the vicinity of the Rompas, a magnesium skarn hosted disseminated-stockwork gold mineralization was also recognized at the Palokas-Rajapalot prospect. The exploration criteria translated into a fuzzy logic prospectivity model included data derived from regional till geochemistry (Fe, Cu, Co, Ni, Au, Te, K), high-resolution airborne geophysics (magnetic field total intensity, electromagnetic, gamma radiation), ground gravity and regional bedrock map (structures). The current exploration licenses and exploration drilling sites for gold were used to validate the knowledge-driven mineral prospectivity model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data-enabled structure–property mappings for lanthanide-activated inorganic scintillators

The use of machine learning (ML) models toward development of validated structure–property relationships for two fundamental properties of activated inorganic scintillators for high energy radiation detection, namely the light yield (LY) and the decay time constant, is explored. The ML models are built on easily accessible proxies of materials—interchangeably referred to as features, descriptors or fingerprints—that are carefully selected on the basis of a physical understanding of the scintillation mechanism. Our study indicates that the developed physics-based ML models employing kernel ridge regression (KRR) and AdaBoost algorithm applied on top of a decision tree-based regression are able to “learn” the underlying design rules in a multi-dimensional feature space and thereby enable reasonably accurate predictions of the two target properties on unseen compounds (i.e., on a held-out test set). For instance, within a set of twenty-five cerium- or europium-doped scintillator materials, our analysis reveals a strong correlation between the average ionic part of the dielectric constant and the LY, irrespective of the specific chemistry of the compounds, indicating that the average ionic part of the dielectric constant is a particularly relevant descriptor toward prediction of the LY. Our results also demonstrate that, despite the use of small training datasets, the developed models are able to quickly distinguish high performing chemistries from those with relatively poor performance and therefore can play a crucial role in screening of new compounds with an attractive combination of targeted properties. Finally, the present study provides necessary motivation for future efforts involving ML models with relatively large training datasets, vast feature space explorations, and experimental design in search of promising novel scintillator chemistries.

36 MATERIALS SCIENCE↗

Harmonic analysis for the characterization and correction of geometric distortion in MRI

Purpose: Magnetic resonance imaging (MRI) is gaining widespread use in radiation therapy planning, patient setup verification, and real-time guidance of radiation delivery. Successful implementation of these technologies relies on the development of simple and efficient methods to characterize and monitor the geometric distortions arising due to system imperfections and gradient nonlinearities. To this end, the authors present the theory and validation of a novel harmonic approach to the quantification of system-related distortions in MRI. Methods: The theory of spatial encoding in MRI is applied to demonstrate that the 3D distortion vector field (DVF) is given by the solution of a second-order boundary value problem (BVP). This BVP is comprised of Laplace’s equation and a limited measurement of the distortion on the boundary of a specified region of interest (ROI). An analytical series expansion solving this BVP within a spherical ROI is obtained, and a statistical uncertainty analysis is performed to determine how random errors in the boundary measurements propagate to the ROI interior. This series expansion is then evaluated to obtain volumetric DVF mappings that are compared to reference data obtained on a 3 T full-body scanner. This validation is performed within two spheres of 20 cm diameter (one centered at the scanner origin and the other offset +3 cm along each of the transverse directions). Initially, a high-order mapping requiring measurements at 5810 boundary points is used. Then, after exploring the impact of the boundary sampling density and the effect of series truncation, a reduced-order mapping requiring measurements at 302 boundary points is evaluated. Results: The volumetric DVF mappings obtained from the harmonic analysis are in good agreement with the reference data. Following distortion correction using the high-order mapping, the authors estimate a reduction in the mean distortion magnitude from 0.86 to 0.42 mm and from 0.93 to 0.39 mm within the central and offset ROIs, respectively. In addition, the fraction of points with a distortion magnitude greater than 1 mm is reduced from 35.6% to 2.8% and from 40.4% to 1.5%, respectively. Similarly, following correction using the reduced-order mapping, the mean distortion magnitude reduces to 0.45–0.42 mm within the central and offset ROIs, and the fraction of points with a distortion magnitude greater than 1 mm is reduced to 2.8% and 1.5%, respectively. Conclusions: A novel harmonic approach to the characterization of system-related distortions in MRI is presented. This method permits a complete and accurate mapping of the DVF within a specified ROI using a limited measurement of the distortion on the ROI boundary. This technique eliminates the requirement to exhaustively sample the DVF at a dense 3D array of points, thereby permitting the design of simple, inexpensive phantoms that may incorporate additional modules for auxiliary quality assurance objectives.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Tailoring the Properties of a Ni-Based Superalloy via Modification of the Forging Process: an ICME Approach to Fatigue Performance

Traditionally, material design and property modifications are usually associated with compositional changes. However, subtle changes in the manufacturing process parameters can also have a dramatic effect on the resulting material properties. In this work, an integrated computational materials engineering (ICME) framework is adopted to tailor the fatigue performance of a Ni-based superalloy, RR1000. An existing fatigue model is used to identify microstructural features that promote enhanced fatigue life, namely a uniform, fine grain size distribution, random orientation, a distinct grain boundary distribution (specifically high twin boundary density and limited low-angle grain boundaries). A deformation mechanism map and process models for grain boundary engineering of RR1000 are used to identify the optimal thermo-mechanical processing parameters to realize these desirable microstructural features. For validation, small-scale forgings of RR1000 were produced and heat-treated to attain fine grain and coarse grain microstructures that represent the conventionally processed and grain boundary engineered (GBE) conditions, respectively. For each of the four microstructural variants of RR1000, the twin density and grain size were characterized and were in agreement with the desired microstructural attributes. In order to validate the deformation mechanisms and fatigue behavior of the material, high-resolution digital image correlation was performed to generate strain maps relative to the microstructural features. The high density of twin boundaries was confirmed to inhibit the length of slip bands, which is directly attributed to extended fatigue life. Thus, this study demonstrated the successful role of models, both process and performance, in the design and manufacture of Ni-based superalloy disk forgings.

36 MATERIALS SCIENCE↗

Correlation functions from a unified variational principle: Trial Lie groups

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Targeted assemblies of cas1 suggest CRISPR-Cas’s response to soil warming

Abstract There is an increasing interest in the clustered regularly interspaced short palindromic repeats CRISPR-associated protein (CRISPR-Cas) system to reveal potential virus–host dynamics. The universal and most conserved Cas protein, cas1 is an ideal marker to elucidate CRISPR-Cas ecology. We constructed eight Hidden Markov Models (HMMs) and assembled cas1 directly from metagenomes by a targeted-gene assembler, Xander, to improve detection capacity and resolve the diverse CRISPR-Cas systems. The eight HMMs were first validated by recovering all 17 cas1 subtypes from the simulated metagenome generated from 91 prokaryotic genomes across 11 phyla. We challenged the targeted method with 48 metagenomes from a tallgrass prairie in Central Oklahoma recovering 3394 cas1. Among those, 88 were near full length, 5 times more than in de-novo assemblies from the Oklahoma metagenomes. To validate the host assignment by cas1, the targeted-assembled cas1 was mapped to the de-novo assembled contigs. All the phylum assignments of those mapped contigs were assigned independent of CRISPR-Cas genes on the same contigs and consistent with the host taxonomies predicted by the mapped cas1. We then investigated whether 8 years of soil warming altered cas1 prevalence within the communities. A shift in microbial abundances was observed during the year with the biggest temperature differential (mean 4.16 °C above ambient). cas1 prevalence increased and even in the phyla with decreased microbial abundances over the next 3 years, suggesting increasing virus–host interactions in response to soil warming. This targeted method provides an alternative means to effectively mine cas1 from metagenomes and uncover the host communities.

54 ENVIRONMENTAL SCIENCES↗

Genome-wide functional screens enable the prediction of high activity CRISPR-Cas9 and -Cas12a guides in Yarrowia lipolytica

Abstract Genome-wide functional genetic screens have been successful in discovering genotype-phenotype relationships and in engineering new phenotypes. While broadly applied in mammalian cell lines and in E. coli , use in non-conventional microorganisms has been limited, in part, due to the inability to accurately design high activity CRISPR guides in such species. Here, we develop an experimental-computational approach to sgRNA design that is specific to an organism of choice, in this case the oleaginous yeast Yarrowia lipolytica . A negative selection screen in the absence of non-homologous end-joining, the dominant DNA repair mechanism, was used to generate single guide RNA (sgRNA) activity profiles for both SpCas9 and LbCas12a. This genome-wide data served as input to a deep learning algorithm, DeepGuide, that is able to accurately predict guide activity. DeepGuide uses unsupervised learning to obtain a compressed representation of the genome, followed by supervised learning to map sgRNA sequence, genomic context, and epigenetic features with guide activity. Experimental validation, both genome-wide and with a subset of selected genes, confirms DeepGuide’s ability to accurately predict high activity sgRNAs. DeepGuide provides an organism specific predictor of CRISPR guide activity that with retraining could be applied to other fungal species, prokaryotes, and other non-conventional organisms.

59 BASIC BIOLOGICAL SCIENCES↗

Evolving data standards for cryo-EM structures

Electron cryo-microscopy (cryo-EM) is increasingly being used to determine 3D structures of a broad spectrum of biological specimens from molecules to cells. Anticipating this progress in the early 2000s, an international collaboration of scientists with expertise in both cryo-EM and structure data archiving was established (EMDataResource, previously known as EMDataBank). The major goals of the collaboration have been twofold: to develop the necessary infrastructure for archiving cryo-EM-derived density maps and models, and to promote development of cryo-EM structure validation standards. We describe how cryo-EM data archiving and validation have been developed and jointly coordinated for the Electron Microscopy Data Bank and Protein Data Bank archives over the past two decades, as well as the impact of evolving technology on data standards. Just as for X-ray crystallography and nuclear magnetic resonance, engaging the scientific community via workshops and challenging activities has played a central role in developing recommendations and requirements for the cryo-EM structure data archives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗