Semi-Parametrics Dose Finding Methods

We describe a new class of dose finding methods to be used in early phase clinical trials. Under some added parametric conditions the class reduces to the family of continual reassessment method (CRM) designs. Under some relaxation of the underlying structure the method is equivalent to the CCD, mTPI or BOIN classes of designs. These latter designs are non-parametric in nature whereas the CRM class can be viewed as being strongly parametric. The proposed class is characterized as being semi-parametric since it corresponds to CRM with a nuisance parameter. Performance is good, matching that of the CRM class and improving on it in some cases. The structure allows theoretical questions to be more easily investigated and to better understand how different classes of methods relate to one another

Improved modelling of liquid GeSe2_2: the impact of the exchange-correlation functional

The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The results on partial pair correlation functions, coordination numbers, bond angle distributions and partial structure factors are compared with available experimental data and with previous first-principle molecular dynamics results obtained within the Perdew and Wang (PW) generalized gradient approximation for the exchange and correlation energy. We found that the BLYP approach substantially improves upon the PW one in the case of the short-range properties. In particular, the Ge$-$Ge pair correlation function takes a more structured profile that includes a marked first peak due to homopolar bonds, a first maximum exhibiting a clear shoulder and a deep minimum, all these features being absent in the previous PW results. Overall, the amount of tetrahedral order is significantly increased, in spite of a larger number of Ge$-$Ge homopolar connections. Due to the smaller number of miscoordinations, diffusion coefficients obtained by the present BLYP calculation are smaller by at least one order of magnitude than in the PW case.Comment: 6 figure

Low energy phases of bilayer Bi predicted by structure search in two dimensions

We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within a pre-defined thickness during structure search calculations within the minima hopping method to find the stable and metastable forms of bilayer Bi. In addition to recovering the two known low-energy structures (puckered monoclinic and buckled hexagonal), our calculations predict three new structures of bilayer Bi. We call these structures the $\alpha$, $\beta$, and $\gamma$ phases of bilayer Bi, which are, respectively, 63, 72, and 83 meV/atom higher in energy than that of the monoclinic ground state, and thus potentially synthesizable using appropriate substrates. We also compare the structural, electronic, and vibrational properties of the different phases. The puckered monoclinic, buckled hexagonal, and $\beta$ phases exhibit a semiconducting energy gap, whereas $\alpha$ and $\gamma$ phases are metallic. We notice an unusual Mexican-hat type band dispersion leading to a van Hove singularity in the buckled hexagonal bilayer Bi. Notably, we find symmetry-protected topological Dirac points in the electronic spectrum of the $\gamma$ phase. The new structures suggest that bilayer Bi provides a novel playground to study distortion-mediated metal-insulator phase transitions

Rigidity and intermediate phases in glasses driven by speciation

The rigid to floppy transitions and the associated intermediate phase in glasses are studied in the case where the local structure is not fully determined from the macroscopic concentration. The approach uses size increasing cluster approximations and constraint counting algorithms. It is shown that the location and the width of the intermediate phase and the corresponding structural, mechanical and energetical properties of the network depend crucially on the way local structures are selected at a given concentration. The broadening of the intermediate phase is obtained for networks combining a large amount of flexible local structural units and a high rate of medium range order.Comment: 4 pages, 4 figure

Model-based demosaicking for acquisitions by a RGBW color filter array

Microsatellites and drones are often equipped with digital cameras whose sensing system is based on color filter arrays (CFAs), which define a pattern of color filter overlaid over the focal plane. Recent commercial cameras have started implementing RGBW patterns, which include some filters with a wideband spectral response together with the more classical RGB ones. This allows for additional light energy to be captured by the relevant pixels and increases the overall SNR of the acquisition. Demosaicking defines reconstructing a multi-spectral image from the raw image and recovering the full color components for all pixels. However, this operation is often tailored for the most widespread patterns, such as the Bayer pattern. Consequently, less common patterns that are still employed in commercial cameras are often neglected. In this work, we present a generalized framework to represent the image formation model of such cameras. This model is then exploited by our proposed demosaicking algorithm to reconstruct the datacube of interest with a Bayesian approach, using a total variation regularizer as prior. Some preliminary experimental results are also presented, which apply to the reconstruction of acquisitions of various RGBW cameras

Evaluation of levels of antibiotic resistance in groundwater-derived E. coli isolates in the Midwest of Ireland and elucidation of potential predictors of resistance

Antibiotic-resistant (pathogenic and non-pathogenic) organisms and genes are now acknowledged as significant emerging aquatic contaminants with potentially adverse human and ecological health impacts, and thus require monitoring. This study is the first to investigate levels of resistance among Irish groundwater (private wells) samples; Escherichia coli isolates were examined against a panel of commonly prescribed human and veterinary therapeutic antibiotics, followed by determination of the causative factors of resistance. Overall, 42 confirmed E. coli isolates were recovered from a groundwater-sampling cohort. Resistance to the human panel of antibiotics was moderate; nine (21.4%) E. coli isolates demonstrated resistance to one or more human antibiotics. Conversely, extremely high levels of resistance to veterinary antibiotics were found, with all isolates presenting resistance to one or more veterinary antibiotics. Particularly high levels of resistance (93%) were found with respect to the aminoglycoside class of antibiotics. Results of statistical analysis indicate a significant association between the presence of human (multiple) antibiotic resistance (p = 0.002–0.011) and both septic tank density and the presence of vulnerable sub-populations (\u3c5 years). For the veterinary antibiotics, results point to a significant relationship (p = \u3c0.001) between livestock (cattle) density and the prevalence of multiple antibiotic resistant E. coli. Groundwater continues to be an important resource in Ireland, particularly in rural areas; thus, results of this preliminary study offer a valuable insight into the prevalence of antibiotic resistance in the hydrogeological environment and establish a need for further research with a larger geological diversity

Observables in Topological Yang-Mills Theories

Using topological Yang-Mills theory as example, we discuss the definition and determination of observables in topological field theories (of Witten-type) within the superspace formulation proposed by Horne. This approach to the equivariant cohomology leads to a set of bi-descent equations involving the BRST and supersymmetry operators as well as the exterior derivative. This allows us to determine superspace expressions for all observables, and thereby to recover the Donaldson-Witten polynomials when choosing a Wess-Zumino-type gauge.Comment: 39 pages, Late

Pnictogens Allotropy and Phase Transformation during van der Waals Growth

Pnictogens have multiple allotropic forms resulting from their ns2 np3 valence electronic configuration, making them the only elemental materials to crystallize in layered van der Waals (vdW) and quasi-vdW structures throughout the group. Light group VA elements are found in the layered orthorhombic A17 phase such as black phosphorus, and can transition to the layered rhombohedral A7 phase at high pressure. On the other hand, bulk heavier elements are only stable in the A7 phase. Herein, we demonstrate that these two phases not only co-exist during the vdW growth of antimony on weakly interacting surfaces, but also undertake a spontaneous transformation from the A17 phase to the thermodynamically stable A7 phase. This metastability of the A17 phase is revealed by real-time studies unraveling its thickness-driven transition to the A7 phase and the concomitant evolution of its electronic properties. At a critical thickness of ~4 nm, A17 antimony undergoes a diffusionless shuffle transition from AB to AA stacked alpha-antimonene followed by a gradual relaxation to the A7 bulk-like phase. Furthermore, the electronic structure of this intermediate phase is found to be determined by surface self-passivation and the associated competition between A7- and A17-like bonding in the bulk. These results highlight the critical role of the atomic structure and interfacial interactions in shaping the stability and electronic characteristics of vdW layered materials, thus enabling a new degree of freedom to engineer their properties using scalable processes