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At least 1,657 records · Page 92

Converting tabular data into images for deep learning with convolutional neural networks

Abstract Convolutional neural networks (CNNs) have been successfully used in many applications where important information about data is embedded in the order of features, such as speech and imaging. However, most tabular data do not assume a spatial relationship between features, and thus are unsuitable for modeling using CNNs. To meet this challenge, we develop a novel algorithm, image generator for tabular data (IGTD), to transform tabular data into images by assigning features to pixel positions so that similar features are close to each other in the image. The algorithm searches for an optimized assignment by minimizing the difference between the ranking of distances between features and the ranking of distances between their assigned pixels in the image. We apply IGTD to transform gene expression profiles of cancer cell lines (CCLs) and molecular descriptors of drugs into their respective image representations. Compared with existing transformation methods, IGTD generates compact image representations with better preservation of feature neighborhood structure. Evaluated on benchmark drug screening datasets, CNNs trained on IGTD image representations of CCLs and drugs exhibit a better performance of predicting anti-cancer drug response than both CNNs trained on alternative image representations and prediction models trained on the original tabular data.

59 BASIC BIOLOGICAL SCIENCES↗

Proton-enabled biomimetic stabilization of small-molecule organic cathode in aqueous zinc-ion batteries

Small-molecule organic cathode materials offer flexible structural design features, high capacity and sustainable production. Nonetheless, the stability decrease due to the high solubility of the electrode materials especially under electrochemical cycling conditions limits their wide-range applications in energy storage technologies. Here we describe a nature-inspired strategy to address cathode stability via introduction of transient vinylogous amide hydrogen bond networks into the small-molecule organic electrode material hexaazatrianthranylene (HATA) embedded quinone (HATAQ). Thanks to the proton-enabled biomimetic mechanism, HATAQ exhibits unparalleled cycling stability, ultra-high capacity and rate capability in aqueous zinc-ion batteries, delivering 492 mA h g -1 at 50 mA g -1 and a reversible capacity of 199 mA h g -1 , corresponding to 99% retention at 20 A g -1 after 1000 cycles.

25 ENERGY STORAGE↗

Emergence of heavy-fermion behavior and distorted square nets in partially vacancy-ordered Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5)

Disorders in intermetallic systems belonging to the CeNiSi 2 -family are frequently overlooked. Even compounds presumed to be stoichiometric, such as YFeGe 2 , can be misidentified. Here, in this study, we report a series of Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5) compounds and show, using high-resolution synchrotron X-ray diffraction, that they feature asymmetrical structural distortions in the Fe and Ge sites that lead to a superstructure with partially ordered Fe vacancies and distorted Ge square-net in the triclinic crystal system, space group P[1 with combining macron] with a = 11.4441(3) Å, b = 32.7356(7) Å, c = 11.4456(3) Å, α = 79.6330(10)°, β = 88.3300(10)°, and γ = 79.6350 (10)°. The unit cell is 16 times the conventional orthorhombic cell with the space group Cmcm. We identified the lower and upper limits for Fe in Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5). Our physical property measurements yielded a Sommerfeld coefficient γ = 39.8 mJ mole −1 K −2 , a Kadowaki–Woods ratio of 1.2 × 10 −5 μΩ cm mole 2 K 2 mJ −2 , and a Wilson ratio of 1.83, suggesting heavy fermion behavior in the absence of f electrons, a rather rare case. Furthermore, we observed strong spin frustration and noted findings indicating possible superconductivity associated with the Fe content.

Zhao, Hengdi [Argonne National Laboratory (ANL), A↗

Spatially resolved polarization swings in the supermassive binary black hole candidate OJ 287 with first Event Horizon Telescope observations

We present the first Event Horizon Telescope 1.3 mm observations of the supermassive binary black hole candidate OJ 287. The observations achieved an unprecedented angular resolution of 18 μas and reveal significant structural and polarization variability over just five days, marking the shortest timescale on which such changes have been directly imaged in this source. The inner jet exhibits a twisted ridgeline structure, with features displaying apparent superluminal motions up to about 22 c. The linear polarization maps reveal three main polarized features whose electric-vector position angles (EVPAs) change substantially over the time span of our observations, including a component with a radial polarization consistent with being produced by a recollimation shock. Most notably, we directly resolved two innermost jet components whose EVPAs rotate in opposite directions. The faster component, moving at 2.4 ± 0.9 μas/day (17.4 ± 6.5 c), exhibits counterclockwise EVPA swings of roughly 3.7° per day, while the slower component, with a proper motion of 1.4 ± 0.3 μas/day (10.2 ± 2.2 c), rotates clockwise at approximately 2.5° per day. Previous studies inferred helical magnetic fields in AGN jets from time-resolved or integrated polarization variability but lacked the angular resolution to directly image this effect. Our results provide spatially resolved evidence that a helical magnetic field threads the jet’s collimation and acceleration zone, ruling out models based on the superposition of unresolved components. Our analysis suggests that propagating shocks interact with a Kelvin–Helmholtz plasma instability, illuminating different phases of the helical magnetic field and producing the observed polarization spatial and temporal variability. Moreover, our model naturally accounts for the more rapid polarization rotation observed in the faster moving component. Our model predicts even more rapid swings in polarization, which could be tested with future observations featuring a more densely sampled time coverage.

OJ 287↗

Ionization photophysics and spectroscopy of dicyanoacetylene

Photoionization of dicyanoacetylene was studied using synchrotron radiation over the excitation range 8–25 eV, with photoelectron-photoion coincidence techniques. The absolute ionization cross-section and detailed spectroscopic aspects of the parent ion were recorded. The adiabatic ionization energy of dicyanoacetylene was measured as 11.80 ± 0.01 eV. A detailed analysis of the cation spectroscopy involves new aspects and new assignments of the vibrational components to excitation of the quasi-degenerate A{sup 2}Π{sub g}, B{sup 2}Σ{sub g}{sup +} states as well as the C{sup 2}Σ{sub u}{sup +} and D{sup 2}Π{sub u} states of the cation. Some of the structured autoionization features observed in the 12.4–15 eV region of the total ion yield spectrum were assigned to vibrational components of valence shell transitions and to two previously unknown Rydberg series converging to the D{sup 2}Π{sub u} state of C{sub 4}N{sub 2}{sup +}. The appearance energies of the fragment ions C{sub 4}N{sup +}, C{sub 3}N{sup +}, C{sub 4}{sup +}, C{sub 2}N{sup +}, and C{sub 2}{sup +} were measured and their heats of formation were determined and compared with existing literature values. Thermochemical calculations of the appearance potentials of these and other weaker ions were used to infer aspects of dissociative ionization pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Laboratory observation of magnetic field growth driven by shear flow

Two magnetic flux ropes that collide and bounce have been characterized in the laboratory. We find screw pinch profiles that include ion flow v{sub i}, magnetic field B, current density J, and plasma pressure. The electron flow v{sub e} can be inferred, allowing the evaluation of the Hall J×B term in a two fluid magnetohydrodynamic Ohm's Law. Flux ropes that are initially cylindrical are mutually attracted and compress each other, which distorts the cylindrical symmetry. Magnetic field is created via the ∇×v{sub e}×B induction term in Ohm's Law where in-plane (perpendicular) shear of parallel flow (along the flux rope) is the dominant feature, along with some dissipation and magnetic reconnection. We predict and measure the growth of a quadrupole out-of-plane magnetic field δB{sub z}. This is a simple and coherent example of a shear flow driven dynamo. There is some similarity with two dimensional reconnection scenarios, which induce a current sheet and thus out-of-plane flow in the third dimension, despite the customary picture that considers flows only in the reconnection plane. These data illustrate a general and deterministic mechanism for large scale sheared flows to acquire smaller scale magnetic features, disordered structure, and possibly turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ionization photophysics and spectroscopy of cyanoacetylene

Photoionization of cyanoacetylene was studied using synchrotron radiation over the non-dissociative ionization excitation range 11–15.6 eV, with photoelectron-photoion coincidence techniques. The absolute ionization cross-section and spectroscopic aspects of the parent ion were recorded. The adiabatic ionization energy of cyanoacetylene was measured as 11.573 ± 0.010 eV. A detailed analysis of photoelectron spectra of HC{sub 3}N involves new aspects and new assignments of the vibrational components to excitation of the A{sup 2}Σ{sup +} and B{sup 2}Π states of the cation. Some of the structured autoionization features observed in the 11.94 to 15.5 eV region of the total ion yield (TIY) spectrum were assigned to two Rydberg series converging to the B{sup 2}Π state of HC{sub 3}N{sup +}. A number of the measured TIY features are suggested to be vibrational components of Rydberg series converging to the C{sup 2}Σ{sup +} state of HC{sub 3}N{sup +} at ≈17.6 eV and others to valence shell transitions of cyanoacetylene in the 11.6–15 eV region. The results of quantum chemical calculations of the cation electronic state geometries, vibrational frequencies and energies, as well as of the C–H dissociation potential energy profiles of the ground and electronic excited states of the ion, are compared with experimental observations. Ionization quantum yields are evaluated and discussed and the problem of adequate calibration of photoionization cross-sections is raised.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic state spectroscopy of diiodomethane (CH{sub 2}I{sub 2}): Experimental and computational studies in the 30 000–95 000 cm{sup −1} region

The electronic absorption spectrum of diiodomethane in the 30 000–95 000 cm{sup −1} region is investigated using synchrotron radiation; the spectrum in the 50 000–66 500 cm{sup −1} region is reported for the first time. The absorption bands in the 30 000–50 000 cm{sup −1} region are attributed to valence transitions, while the vacuum ultraviolet (VUV) spectrum (50 000–95 000 cm{sup −1}) is dominated by several Rydberg series converging to the first four ionization potentials of CH{sub 2}I{sub 2} at 9.46, 9.76, 10.21, and 10.56 eV corresponding to the removal of an electron from the outermost 3b{sub 2}, 2b{sub 1}, 1a{sub 2}, and 4a{sub 1} non-bonding orbitals, respectively. Rydberg series of ns, np, and nd type converging to each of the four ionization potentials are assigned based on a quantum defect analysis. Time dependent density functional theory calculations of excited states support the analysis and help in interpretation of the Rydberg and valence nature of observed transitions. Density functional theory calculations of the neutral and ionic ground state geometries and vibrational frequencies are used to assign the observed vibronic structure. Vibronic features accompanying the Rydberg series are mainly due to excitation of the C-I symmetric stretch (ν{sub 3}) and CH{sub 2} wag (ν{sub 8}) modes, with smaller contributions from the C-H symmetric stretch (ν{sub 1}). UV absorption bands are assigned to low lying valence states 1{sup 1}B{sub 2}, 1{sup 1}B{sub 1}, 2{sup 1}A{sub 1}, 3{sup 1}A{sub 1}, 2{sup 1}B{sub 1}, and 2{sup 1}B{sub 2} and the unusually high underlying intensity in parts of the VUV spectrum is attributed to valence states with high oscillator strength. This is the first report of a comprehensive Rydberg series and vibronic analysis of the VUV absorption spectrum of CH{sub 2}I{sub 2} in the 50 000–85 000 cm{sup −1} region. The VUV absorption spectrum of CD{sub 2}I{sub 2} which serves to verify and consolidate spectral assignments is also reported here for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct laser writing of polymeric nanostructures via optically induced local thermal effect

We demonstrate the fabrication of desired structures with feature size below the diffraction limit by use of a positive photoresist. The direct laser writing technique employing a continuous-wave laser was used to optically induce a local thermal effect in a positive photoresist, which then allowed the formation of solid nanostructures. This technique enabled us to realize multi-dimensional sub-microstructures by use of a positive photoresist, with a feature size down to 57 nm. This mechanism acting on positive photoresists opens a simple and low-cost way for nanofabrication.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Optical properties of nanoporous gold foams

We fabricated and experimentally studied Au nano-foams and Al 2 O 3 scaffolds filled with Au nanoparticles (NPs). We found that while the reflectance spectra of Au nano-foams depended very little on the 8-10 nm Al 2 O 3 ALD coating, the spectra were highly sensitive to annealing, which increased the sizes of voids and ligaments from 50-100 nm to ~300 nm. The effective dielectric permittivities of the Au nano-foams and Al 2 O 3 scaffolds with Au NPs were extremely high, ~50. At the same time, Au nano-foams covered with a dielectric (MgF 2 ) featured bright structural colors, calling for the model, which extends beyond the effective medium approximation.

36 MATERIALS SCIENCE↗

Role of shell composition and morphology in achieving single-emitter photostability for green-emitting “giant” quantum dots

The use of the varied chemical reactivity of precursors to drive the production of a desired nanocrystal architecture has become a common method to grow thick-shell graded alloy quantum dots (QDs) with robust optical properties. Conclusions on their behavior assume the ideal chemical gradation and uniform particle composition. In this work, advanced analytical electron microscopy (high-resolution scanning transmission electron microscopy coupled with energy dispersive spectroscopy) is used to confirm the nature and extent of compositional gradation and these data are compared with performance behavior obtained from single-nanocrystal spectroscopy to elucidate structure, chemical-composition, and optical-property correlations. In particular, the evolution of the chemical structure and single-nanocrystal luminescence was determined for a time-series of graded-alloy “CdZnSSe/ZnS” core/shell QDs prepared in a single-pot reaction. In a separate step, thick (~6 monolayers) to giant (>14 monolayers) shells of ZnS were added to the alloyed QDs via a successive ionic layer adsorption and reaction (SILAR) process, and the impact of this shell on the optical performance was also assessed. By determining the degree of alloying for each component element on a per-particle basis, we observe that the actual product from the single-pot reaction is less “graded” in Cd and more so in Se than anticipated, with Se extending throughout the structure. The latter suggests much slower Se reaction kinetics than expected or an ability of Se to diffuse away from the initially nucleated core. It was also found that the subsequent growth of thick phase-pure ZnS shells by the SILAR method was required to significantly reduce blinking and photobleaching. However, correlated single-nanocrystal optical characterization and electron microscopy further revealed that these beneficial properties are only achieved if the thick ZnS shell is complete and without large lattice discontinuities. Thus, we identify the necessary structural design features that are required for ideal light emission properties in these green-visible emitting QDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantifying heat and particle flux to primary and secondary divertors for various types of edge-localized-modes

Between 15% and 30% of edge-localized-mode (ELM) heat flux can be deposited to regions outside the main divertor including the far scrape-off-layer (SOL), private flux region (PFR), and secondary divertor inner target. Analysis shown here demonstrates that type-I and small ELM plasmas are transported to the PFR and to the secondary inner divertor, which is magnetically isolated from the outer divertor, leading to well-defined heat flux profiles and with peak values that can surpass those at the secondary outer target. Such features are consistently observed for pedestal collisionalities from $ν$$^{*}_{e}$ ~1.5 to $ν$$^{*}_{e}$ ~3.9. Heat flux profiles of the examined ELM types feature rippled structures due to bursts in the outer far-SOL region but not on the secondary inner target, causing long decay lengths in the time-averaged ELM profiles. The contribution of each ELM type to the total time-averaged power deposited to the secondary divertor has been evaluated, showing that grassy ELMs contribute ~8%, small ELMs ~67%, and type-I ELMs ~85%. These findings imply that small ELMs may yet pose a concern for future machines if some regions of the main wall are not designed to withstand significant heat and particle fluxes. Due to the low intra-ELM heat flux contribution, however, the grassy ELM regime is an attractive option for an ELMing scenario in future machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Discovery of a new class of coronal structures in white light eclipse images

White light images of the solar corona, taken during total solar eclipses, capture the complex dynamic relationship between the coronal plasma and the magnetic field. This relationship can be recorded on timescales of seconds to minutes, within a few solar radii above the solar surface. Rays, large-scale loops, and streamers, which are the brightest structures in these images, have shaped current models of the coronal magnetic field and solar wind flow. We show in this work how the application of novel image processing techniques to unique high-resolution white light eclipse images reveals the presence of a new class of structures, reminiscent of smoke rings, faint nested expanding loops, expanding bubbles, and twisted helical structures. These features are interpreted as snapshots of the dynamical evolution of instabilities developing at prominence-corona interfaces and propagating outward with the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗

Nanoaperture fabrication in ultra-smooth single-grain gold films with helium ion beam lithography

In this paper, we demonstrate a simple three-step gold thin-film sample preparation process to enhance the morphology and lithographic precision using helium ion based direct-writing. The procedure includes metal deposition, heat treatment and template stripping, which produce smooth monocrystalline gold grains with sizes up to 500 nm and an average surface roughness of 0.267 nm. By using a helium ion microscope, we can fabricate structures with feature sizes less than 20 nm in a 100 nm thick gold film with high-quality sidewalls. We demonstrate the efficacy of this technique by producing high-quality double nanohole (DNH) nanoapertures for single nanoparticle trapping in a single grain of 100 nm thick gold. This procedure can be applied to a wide range of antenna geometries and features that need to be fabricated producing optical and or electronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Automatic Detection and Classification of Radio Galaxy Images by Deep Learning

Abstract Surveys conducted by radio astronomy observatories, such as SKA, MeerKAT, Very Large Array, and ASKAP, have generated massive astronomical images containing radio galaxies (RGs). This generation of massive RG images has imposed strict requirements on the detection and classification of RGs and makes manual classification and detection increasingly difficult, even impossible. Rapid classification and detection of images of different types of RGs help astronomers make full use of the observed astronomical image data for further processing and analysis. The classification of FRI and FRII is relatively easy, and there are more studies and literature on them at present, but FR0 and FRI are similar, so it is difficult to distinguish them. It poses a greater challenge to image processing. At present, deep learning has made breakthrough progress in the field of image analysis and processing and has preliminary applications in astronomical data processing. Compared with classification algorithms that can only classify galaxies, object detection algorithms that can locate and classify RGs simultaneously are preferred. In target detection algorithms, YOLOv5 has outstanding advantages in the classification and positioning of small targets. Therefore, we propose a deep-learning method based on an improved YOLOv5 object detection model that makes full use of multisource data, combining FIRST radio with SDSS optical image data, and realizes the automatic detection of FR0, FRI, and FRII RGs. The innovation of our work is that on the basis of the original YOLOv5 object detection model, we introduce the SE Net attention mechanism, increase the number of preset anchors, adjust the network structure of the feature pyramid, and modify the network structure, thereby allowing our model to demonstrate galaxy classification and position detection effects. Our improved model produces satisfactory results, as evidenced by experiments. Overall, the mean average precision (mAP@0.5) of our improved model on the test set reaches 89.4%, which can determine the position (R.A. and decl.) and automatically detect and classify FR0s, FRIs, and FRIIs. Our work contributes to astronomy because it allows astronomers to locate FR0, FRI, and FRII galaxies in a relatively short time and can be further combined with other astronomically generated data to study the properties of these galaxies. The target detection model can also help astronomers find FR0s, FRIs, and FRIIs in future surveys and build a large-scale star RG catalog. Moreover, our work is also useful for the detection of other types of galaxies.

Astronomy & Astrophysics↗

DATABASE, The Journal of Biological Databases and Curation, is now the official journal of the International Society for Biocuration

The International Society for Biocuration (ISB) was created in 2009 specifically to promote biocuration, the product of multidisciplinary teams of database curators, software developers and bioinformaticians. Biocurators, whose work facilitates research and education across the life sciences, create and maintain a wide variety of online tools and databases, covering topics as diverse as biochemical structures, chromosomal features and phenotypes of mutant genes. These resources are now so essential to the biological community that databases have become integral to the daily work of most researchers. But biological databases are far from static: in addition to the need to constantly capture new knowledge (from the literature, from other databases, from analysis tools, etc.), data representation must also keep pace with current research— new data types must be modeled—and improved methods of data storage, representation and analysis must be continually developed. Nevertheless, such important efforts have not always been recognized, and have often not been published in full, owing to the lack of a suitable journal.

99 GENERAL AND MISCELLANEOUS↗

Actinide opacities for modelling the spectra and light curves of kilonovae

ABSTRACT We extend previous ab initio calculations of lanthanide opacities to include a complete set of actinide opacities for use in the modelling of kilonova (KN) light curves and spectra. Detailed, fine-structure line features are generated using the configuration-interaction approach. These actinide opacities display similar trends to those observed for lanthanide opacities, such as the lighter actinides producing higher opacity than the heavier ones for relevant conditions in the dynamical ejecta. A line-binned treatment is employed to pre-compute opacity tables for 14 actinide elements (89 ≤ Z ≤ 102) over a grid of relevant temperatures and densities. These tabular opacities will be made publicly available for general usage in KN modelling. We demonstrate the usefulness of these opacities in KN simulations by exploring the sensitivity of light curves and spectra to different actinide abundance distributions that are predicted by different nuclear theories, as well as to different choices of ejecta mass and velocity. We find very little sensitivity to the two considered distributions, indicating that opacities for actinides with Z ≥ 99 do not contribute strongly. On the other hand, a single actinide element, protactinium, is found to produce faint spectral features in the far-infrared at late times (5–7 d post merger). More generally, we find that the choice of ejecta mass and velocity have the most significant effect on KN emission for this study.

79 ASTRONOMY AND ASTROPHYSICS↗

Analysis of a preQ1-I riboswitch in effector-free and bound states reveals a metabolite-programmed nucleobase-stacking spine that controls gene regulation

Abstract Riboswitches are structured RNA motifs that recognize metabolites to alter the conformations of downstream sequences, leading to gene regulation. To investigate this molecular framework, we determined crystal structures of a preQ1-I riboswitch in effector-free and bound states at 2.00 Å and 2.65 Å-resolution. Both pseudoknots exhibited the elusive L2 loop, which displayed distinct conformations. Conversely, the Shine-Dalgarno sequence (SDS) in the S2 helix of each structure remained unbroken. The expectation that the effector-free state should expose the SDS prompted us to conduct solution experiments to delineate environmental changes to specific nucleobases in response to preQ1. We then used nudged elastic band computational methods to derive conformational-change pathways linking the crystallographically-determined effector-free and bound-state structures. Pathways featured: (i) unstacking and unpairing of L2 and S2 nucleobases without preQ1—exposing the SDS for translation and (ii) stacking and pairing L2 and S2 nucleobases with preQ1—sequestering the SDS. Our results reveal how preQ1 binding reorganizes L2 into a nucleobase-stacking spine that sequesters the SDS, linking effector recognition to biological function. The generality of stacking spines as conduits for effector-dependent, interdomain communication is discussed in light of their existence in adenine riboswitches, as well as the turnip yellow mosaic virus ribosome sensor.

59 BASIC BIOLOGICAL SCIENCES↗