Miracle-dz/UniFAR-FTUs huggingface dataset:
Prediction of the Aqueous Solubility of Compounds Based on Light Gradient Boosting Machines with Molecular Fingerprints and the Cuckoo Search Algorithm

Aqueous solubility is one of the most important physicochemical properties in drug discovery. At present, the prediction of aqueous solubility of compounds is still a challenging problem. Machine learning has shown great potential in solubility prediction. Most machine learning models largely rely on the setting of hyperparameters, and their performance can be improved by setting the hyperparameters in a better way. In this paper, we used MACCS fingerprints to represent the structural features and optimized the hyperparameters of the light gradient boosting machine (LightGBM) with the cuckoo search algorithm (CS). Based on the above representation and optimization, the CS-LightGBM model was established to predict the aqueous solubility of 2446 organic compounds and the obtained prediction results were compared with those obtained with the other six different machine learning models (RF, GBDT, XGBoost, LightGBM, SVR, and BO-LightGBM). The comparison results showed that the CS-LightGBM model had a better prediction performance than the other six different models. RMSE, MAE, and R2 of the CS-LightGBM model were, respectively, 0.7785, 0.5117, and 0.8575. In addition, this model has good scalability and can be used to solve solubility prediction problems in other fields such as solvent selection and drug screening.
Reduction of couplings in the MSSM

We present an application of the reduction of couplings program in the minimal supersymmetric Standard Model (MSSM). We investigate if a functional relation between α1 and α2 gauge couplings can be realized which is Renormalization Group Invariant (RGI). Following the same procedure for the top and bottom Yukawa couplings we end up with a prediction of a narrow window for tanβ , which is one of the basic parameters that determine the light Higgs mass.
Improving evidence on women’s groups: a proposed typology and common reporting indicators

ABSTRACT Women’s groups are a widely implemented and researched development intervention, particularly in South Asia and Africa. Groups encompass many models and aim to address a range of objectives. However, there is no consistent approach to describing their varied implementation models, which hinders the accurate interpretation of evidence and construct validity. Drawing from three recent evidence reviews and research experience with groups, we propose a typology and common reporting indicators to describe women’s groups. As large-scale investments in women’s groups grow, these tools can support the interpretation and transferability of evidence across models and settings.
Prevalence of HIV/AIDS Infection among Sexually Active Women in Ethiopia: Further Analysis of 2016 EDHS

Background The issue of HIV/AIDS is prevalent around the world and in Ethiopia as well. The aim of this study was to determine the prevalence and risk factors of HIV/AIDS infection among sexually active women in Ethiopia. Methods For this study, data were obtained from the Ethiopia Demographic and Health Survey conducted in 2016. This study contains 11,729 women who have had at least one episode of sexual intercourse in their lifetime. Interviewers for voluntary HIV testing collected finger-prick blood specimens from women who agreed to be tested for HIV. Based on factors at the individual and community levels, a multilevel logistic regression model was used. Results The study found that 2% of 11,729 sexually active women tested positive for HIV from all regions who received voluntary counseling and testing. The intraclass correlation coefficient findings showed that 32.844% of HIV/AIDS transmission among sexually active women was the result of community-level factors. Variables at the individual level were women of age 16–24 (AOR = 0.18; 95% CI: 0.11–0.29), women of age 25–34 (AOR = 0.733; 95% CI: 0.55–0.98), women with primary education level (AOR = 1.8; 95% CI: 1.23–2.57), more than one sexual accomplice (AOR = 1.33; 95% CI: 0.613–2.87), and women's age at first sexual intercourse between 25 and 34 (AOR = 0.57, 95% CI: 0.301, 1.06); these were the most significant determinants of HIV/AIDS infection. According to community-level factors, there was a lower HIV prevalence rate among rural women (AOR = 0.22; 95 percent CI: 0.13–0.36), and women in the Gambela region (AOR = 4.1; 95 percent CI: 1.99–8.34) also had higher HIV prevalence rates. Conclusions The prevalence of HIV infection among sexually active women varies by region, with urban women more likely to contract the virus. Women who had more than one regular sexual partner and had their first sexual encounter at a younger age are at an increased risk of contracting HIV/AIDS. According to the study, the government should focus more support on high-risk clusters, mainly in urban areas, as well as on regions with high rates of HIV/AIDS infection.
Bound on distributed entanglement

Using the convex-roof extended negativity and the negativity of assistance as quantifications of bipartite entanglement, we consider the possible remotely distributed entanglement. For two pure states |ϕ⟩AB and |ψ⟩CD on bipartite systems AB and CD, we first show that the possible amount of entanglement remotely distributed on the system AC by joint measurement on the system BD is not less than the product of two amounts of entanglement for the states |ϕ⟩AB and |ψ⟩CD in two-qubit and two-qutrit systems. We also provide some sufficient conditions, for which the result can be generalized into higher-dimensional quantum systems.
A Study of the Structural and Surface Morphology and Photoluminescence of Ni-Doped AlN Thin Films Grown by Co-Sputtering

Aluminum nitride (AlN) is a semiconductor material possessing a hexagonal wurtzite crystal structure with a large band gap of 6.2 eV. AlN thin films have several potential applications and areas for study, particularly in optoelectronics. This research study focused on the preparation of Ni-doped AlN thin films by using DC and RF magnetron sputtering for optoelectronic applications. Additionally, a comparative analysis was also carried out on the as-deposited and annealed thin films. Several spectroscopy and microscopy techniques were considered for the characterization of structural (X-ray diffraction), morphological (SEM), chemical bonding (FTIR), and emission (PL spectroscopy) properties. The XRD results show that the thin films have an oriented c-axis hexagonal structure. SEM analysis validated the granular-like morphology of the deposited sample, and FTIR results confirm the presence of chemical bonding in deposited thin films. The photoluminescence (PL) emission spectra exhibit different peaks in the visible region when excited at different wavelengths. A sharp and intense photoluminescence peak was observed at 426 nm in the violet-blue region, which can be attributed to inter-band transitions due to the incorporation of Ni in AlN. Most of the peaks in the PL spectra occurred due to direct-band recombination and indirect impurity-band recombination. After annealing, the intensity of all observed peaks increases drastically due to the development of new phases, resulting in a decrease in defects and a corresponding increase in the crystallinity of the thin film. The observed structural, morphological, and photoluminescence results suggest that Ni: AlN is a promising candidate to be used in optoelectronics applications, specifically in photovoltaic devices and lasers.
Novel structure formation of a phase separating colloidal fluid in a ratchet potential

Based on Dynamical Density Functional Theory (DDFT) we investigate a binary mixture of interacting Brownian particles driven over a substrate via a one-dimensional ratchet potential. The particles are modeled as soft spheres where one component carries a classical Heisenberg spin. In the absence of a substrate field, the system undergoes a first-order fluid-fluid demixing transition driven by the spin-spin interaction. We demonstrate that the interplay between the intrinsic spinodal decomposition and time-dependent external forces leads to a novel dynamical instability where stripes against the symmetry of the external potential form. This structural transition is observed for a broad range of parameters related to the ratchet potential. Moreover, we find intriguing effects for the particle transport.
W7Ni3Fe-Ti6Al4V bimetallic layered structures via directed energy deposition

ABSTRACT Bimetallic structures of Ti6Al4V-W7Ni3Fe were fabricated via directed energy deposition (DED)-based additive manufacturing (AM). Our research demonstrates the ability of DED-based AM to control Ti6Al4V-W7Ni3Fe bimetallic structures with tailorable mechanical and thermal performance. The thermal conductivity of the bimetallic structures was three times higher than Ti6Al4V at 300°C. Uniaxial compression along the transverse direction showed a failure strain of 63% compared to pure Ti6Al4V, while the longitudinal direction showed a failure strain of only 37% of Ti6Al4V. Variable hardness was observed throughout the sample due to diffusion of elements and intermetallic phase formations. Scanning electron microscopy revealed that the interfaces in the as-printed samples were crack-free with elemental gradients.
Bell solitons in ultra-cold atomic Fermi gas

We demonstrate the existence of supersonic bell solitons in the Bardeen–Cooper–Schrieffer–Bose–Einstein condensate crossover regime. Starting from the extended Thomas–Fermi density functional theory of superfluid order parameter, a density transformation is used to map the hydrodynamic mean field equation to a Lienard-type equation. As a result, bell solitons are obtained as exact solutions, which is further verified by the numerical solution of the dynamical equation. The stability of the soliton is established and its behaviour in the entire crossover domain is obtained. It is found that, akin to the case of vortices, bell solitons yield highest contrast in the BEC regime.
GOODS-HERSCHEL: SEPARATING HIGH-REDSHIFT ACTIVE GALACTIC NUCLEI AND STAR-FORMING GALAXIES USING INFRARED COLOR DIAGNOSTICS

We have compiled a large sample of 151 high-redshift (z = 0.5–4) galaxies selected at 24 μm (S24 > 100 μJy) in the GOODS-N and ECDFS fields for which we have deep Spitzer IRS spectroscopy, allowing us to decompose the mid-infrared spectrum into contributions from star formation and activity in the galactic nuclei. In addition, we have a wealth of photometric data from Spitzer IRAC/MIPS and Herschel PACS/SPIRE. We explore how effective different infrared color combinations are at separating our mid-IR spectroscopically determined active galactic nuclei from our star-forming galaxies. We look in depth at existing IRAC color diagnostics, and we explore new color–color diagnostics combining mid-IR, far-IR, and near-IR photometry, since these combinations provide the most detail about the shape of a source's IR spectrum. An added benefit of using a color that combines far-IR and mid-IR photometry is that it is indicative of the power source driving the IR luminosity. For our data set, the optimal color selections are S250/S24 versus S8/S3.6 and S100/S24 versus S8/S3.6; both diagnostics have ∼10% contamination rate in the regions occupied primarily by star-forming galaxies and active galactic nuclei, respectively. Based on the low contamination rate, these two new IR color–color diagnostics are ideal for estimating both the mid-IR power source of a galaxy when spectroscopy is unavailable and the dominant power source contributing to the IR luminosity. In the absence of far-IR data, we present color diagnostics using the Wide-field Infrared Survey Explorer mid-IR bands which can efficiently select out high-z (z ∼ 2) star-forming galaxies.
H i 21-cm absorption survey of quasar-galaxy pairs: Distribution of cold gas around z < 0.4 galaxies

We present the results from our survey of HI 21-cm absorption, using GMRT, VLA and WSRT, in a sample of 55 z<0.4 galaxies towards radio sources with impact parameters (b) in the range ~0-35 kpc. In our primary sample (defined for statistical analyses) of 40 quasar-galaxy-pairs (QGPs), probed by 45 sightlines, we have found seven HI 21-cm absorption detections, two of which are reported here for the first time. Combining our primary sample with measurements having similar optical depth sensitivity ($\int\tau dv$ <= 0.3 km/s) from the literature, we find a weak anti-correlation (rank correlation coefficient = -0.20 at 2.42sigma level) between $\int\tau dv$ and b, consistent with previous literature results. The covering factor of HI 21-cm absorbers (C_21) is estimated to be 0.24 (+0.12/-0.08) at b <= 15 kpc and 0.06 (+0.09/-0.04) at b = 15-35 kpc. $\int\tau dv$ and C_21 show similar declining trend with radial distance along the galaxy's major axis and distances scaled with the effective HI radius. There is also tentative indication that most of the HI 21-cm absorbers could be co-planar with the extended HI discs. No significant dependence of $\int\tau dv$ and C_21 on galaxy luminosity, stellar mass, colour and star formation rate is found, though the HI 21-cm absorbing gas cross-section may be larger for the luminous galaxies. The higher detection rate (by a factor of ~4) of HI 21-cm absorption in z<1 DLAs compared to the QGPs indicates towards small covering factor and patchy distribution of cold gas clouds around low-z galaxies.
Current results of the PERSEE testbench: the cophasing control and the polychromatic null rate

Stabilizing a nulling interferometer at a nanometric level is the key issue to obtain deep null depths. The PERSEE breadboard has been designed to study and optimize the operation of cophased nulling bench in the most realistic disturbing environment of a space mission. This presentation focuses on the current results of the PERSEE bench. In terms of metrology, we cophased at 0.33 nm rms for the piston and 60 mas rms for the tip/tilt. A Linear Quadratic Gaussian (LQG) control coupled with an unsupervised vibration identification allows us to maintain that level of correction, even with characteristic vibrations of nulling interferometry space missions. These performances, with an accurate design and alignment of the bench, currently lead to a polychromatic unpolarised null depth of 8.9 × 10-6 stabilized at 2.7 × 10-7 on the [1.65 - 2.45] μm spectral band (37% bandwidth). With those significant results, we give the first more general lessons we have already learned from this experiment, both at system and component levels for a future space mission.
DID THE CRAB PULSAR UNDERGO A SMALL GLITCH IN 2006 LATE MARCH/EARLY APRIL?

On 2006 August 23 the Crab Pulsar underwent a glitch, which was reported by the Jodrell Bank and the Xinjiang radio observatories. Neither data are available to the public. However, the Jodrell group publishes monthly arrival times of the Crab Pulsar pulse (their actual observations are done daily), and using these, it is shown that about 5 months earlier the Crab Pulsar probably underwent a small glitch, which has not been reported before. Neither observatory discusses the detailed analysis of data from 2006 March to August; either they may not have detected this small glitch, or they may have attributed it to timing noise in the Crab Pulsar. The above result is verified using X-ray data from RXTE. If this is indeed true, this is probably the smallest glitch observed in the Crab Pulsar so far, whose implications are discussed. This work addresses the confusion possible between small-magnitude glitches and timing noise in pulsars.
Debris discs with multiple absorption features in metallic lines: circumstellar or interstellar origin?

Debris disks are second generation dusty disks thought to be devoid of gas. However, this idea has been challenged in the last years by gas detections in some systems. We compiled a database of 301 debris disks and collected high--resolution optical spectra for $\sim77\%$ of them. From the analysis of these data we identified a group of 23 debris disks presenting several absorption features superimposed to the photospheric Ca II and Na I doublets. These absorptions could be due to circumstellar material or interstellar clouds. In order to discriminate between the two scenarios, we characterized each feature in terms of its radial velocity, equivalent width and column density. Additionally, we searched in the literature for local clouds in the line of sight of the stars, and looked for the presence of similar absorption features in nearby stars. Our study concludes that while all the objects present interstellar absorptions in their spectra, three objects show features more compatible with circumstellar origin: HD 110058 presents a stable circumstellar absorption, while HR 4796 and c Aql present variable absorption features likely due to exocometary activity. The minute-scale variability we detect towards c Aql is the shortest of this kind detected so far. The detection of circumstellar features in these objects is consistent with their near edge-on inclinations. We also provide evidence challenging previous claims of circumstellar gas detections for HR 6507. Given the properties of the sample, we speculate that transient gaseous events must be a common phenomenon among debris disks.
Suicidal Ideation in Major Depressed Individuals: Role of Type D Personality

Major depressed individuals are a subpopulation at high-risk of suicide. However, despite the evidence for a particular relationship between suicidal ideation (SI) and type D personality, few studies have investigated the role played by this personality structure in the occurrence of SI in major depressed individuals. Data from 318 major depressed individuals recruited from the clinical database of the Sleep Laboratory were analysed. Suicidal ideation was considered present if the score in item 9 of the Beck Depression Inventory (BDI-II) was ≥1 and/or if they were highlighted during the systematic psychiatric assessment conducted on admission to the Sleep Laboratory. Logistic regression analyses were used to determine the risk of SI associated with type D personality in major depressed individuals. The prevalence of suicidal ideation was 38.4% in our sample of major depressed individuals. After adjusting for major confounding factors, multivariate logistic regression analyses demonstrated that type D personality was a risk factor for SI in major depressed individuals. Thus, given the potential role played by type D personality in the occurrence of SI in major depressed individuals, it seems necessary to more systematically research and adequately manage this personality structure to allow for a better prevention of suicidal behaviours in this subpopulation.
HOW MANY NUCLEOSYNTHESIS PROCESSES EXIST AT LOW METALLICITY?

Abundances of low-metallicity stars offer a unique opportunity to understand the contribution and conditions of the different processes that synthesize heavy elements. Many old, metal-poor stars show a robust abundance pattern for elements heavier than Ba, and a less robust pattern between Sr and Ag. Here we probe if two nucleosynthesis processes are sufficient to explain the stellar abundances at low metallicity, and we carry out a site independent approach to separate the contribution from these two processes or components to the total observationally derived abundances. Our approach provides a method to determine the contribution of each process to the production of elements such as Sr, Zr, Ba, and Eu. We explore the observed star-to-star abundance scatter as a function of metallicity that each process leads to. Moreover, we use the deduced abundance pattern of one of the nucleosynthesis components to constrain the astrophysical conditions of neutrino-driven winds from core-collapse supernovae.
SS433's Jet Trace from ALMA Imaging and Global Jet Watch Spectroscopy: Evidence for Post-launch Particle Acceleration

We present a comparison of Doppler-shifted Hα line emission observed by the Global Jet Watch from freshly launched jet ejecta at the nucleus of the Galactic microquasar SS433 with subsequent Atacama Large Millimeter/submillimeter Array (ALMA) imaging at mm-wavelengths of the same jet ejecta. There is a remarkable similarity between the transversely resolved synchrotron emission and the prediction of the jet trace from optical spectroscopy: this is an a priori prediction and not an a posteriori fit, confirming the ballistic nature of the jet propagation. The mm-wavelength of the ALMA polarimetry is sufficiently short that the Faraday rotation is negligible and therefore that the observed -vector directions are accurately orthogonal to the projected local magnetic field. Close to the nucleus, the -field vectors are perpendicular to the direction of propagation. Further out from the nucleus, the -field vectors that are coincident with the jet instead become parallel to the ridge line; this occurs at a distance where the jet bolides are expected to expand into one another. X-ray variability has also been observed at this location; this has a natural explanation if shocks from the expanding and colliding bolides cause particle acceleration. In regions distinctly separate from the jet ridge line, the fractional polarization approaches the theoretical maximum for synchrotron emission.
Near infrared imaging of the cometary globule CG 12

Context. Cometary globule 12 is a relatively little investigated medium- and low mass star forming region 210 pc above the Galactic plane. Aims. This study sets out to discover the possibly embedded members of the CG 12 stellar cluster, to refine the NIR photometry of the known member stars and to study the star formation activity in CG 12 and its relation to the distribution of molecular gas, dust and mid- to far-infrared emission in the cloud. Methods. NIR J, H, and Ks imaging and stellar photometry is used to analyse the stellar content and the structure of CG 12. Results. Several new members and member candidates of the CG 12 stellar cluster were found. The new members include in particular a highly embedded source with a circumstellar disk or shell and a variable star with a circumstellar disk which forms a binary with a previously known A spectral type cluster member. The central source of the known collimated molecular outflow in CG 12 and an associated "hourglass"-shaped object due to reflected light from the source were also detected. The maximum visual extinction in the cloud, based on observations of background stars, is ~20 m , but this is only a lower limit for the extinction through the two dense cloud cores. HIRES-enhanced IRAS images are used together with JHKs imaging to study the two associated IRAS point sources, 13546-3941 and 13547-3944. Two new 12 μm sources coinciding with NIR excess stars were detected in the direction of IRAS 13546-3941. The IRAS 13547-3944 emission at 12 and 25 μm originates in the Herbig AeBe star h4636n and the 60 and 100 μm emission from an adjacent cold source.
Genotyping‐by‐sequencing for biogeography

Genotyping‐by‐sequencing (GBS) and similar reduced‐representation sequencing methods, such as restriction site‐associated DNA sequencing (RADseq), have been revolutionary for genetic analyses in biogeography. However, navigating the many different methodological and analytical approaches and numerous sources of potential error can be overwhelming. We provide an overview of key considerations for biogeographical research using GBS, from sample design through data filtering to the sharing of data, which should particularly assist new users.