High-Performance Statistical Computing in the Computing Environments of the 2020s.

Technological advances in the past decade, hardware and software alike, have made access to high-performance computing (HPC) easier than ever. We review these advances from a statistical computing perspective. Cloud computing makes access to supercomputers affordable. Deep learning software libraries make programming statistical algorithms easy and enable users to write code once and run it anywhere-from a laptop to a workstation with multiple graphics processing units (GPUs) or a supercomputer in a cloud. Highlighting how these developments benefit statisticians, we review recent optimization algorithms that are useful for high-dimensional models and can harness the power of HPC. Code snippets are provided to demonstrate the ease of programming. We also provide an easy-to-use distributed matrix data structure suitable for HPC. Employing this data structure, we illustrate various statistical applications including large-scale positron emission tomography and ℓ1-regularized Cox regression. Our examples easily scale up to an 8-GPU workstation and a 720-CPU-core cluster in a cloud. As a case in point, we analyze the onset of type-2 diabetes from the UK Biobank with 200,000 subjects and about 500,000 single nucleotide polymorphisms using the HPC ℓ1-regularized Cox regression. Fitting this half-million-variate model takes less than 45 minutes and reconfirms known associations. To our knowledge, this is the first demonstration of the feasibility of penalized regression of survival outcomes at this scale.

Sonication-Assisted Synthesis of Bimetallic Hg/Pd Alloy Nanoparticles for Catalytic Reduction of Nitrophenol and its Derivatives.

In this article, we report a facile approach for the synthesis of an inexpensive catalyst of bimetallic Hg/Pd alloys comprising nanoparticles with various structures using a unique ultrasonic reaction that is conducted without the use of any reducing agent. The nanoparticles of Hg/Pd alloys (HgPd and Hg2Pd5) were achieved for the first time by sonicating an aqueous solution of Palladium (II) nitrate with metallic liquid mercury, as evidenced by XRD. EDS further confirmed the presence of Pd and Hg elements in the alloy. The surface morphology and structure of the nanoparticles have been systematically investigated by HRSEM, HRTEM and SAED pattern. In order to explore the catalytic activity of the as-synthesized nanoalloys, the catalytic reduction of 4-nitrophenol and a few other nitrophenol derivatives were investigated. Excellent catalytic activity was obtained for Hg/Pd (1:1) alloy, and the rate constant for the reduction of 4-NP with Hg/Pd at room temperature was found to be 58.4 × 10-3 s-1, which is possibly the highest ever reported. The catalyst exhibited superior stability and reusability when compared with those reported in the literature for other catalysts based on noble metals.

Manipulation of Neighboring Palladium and Mercury Atoms for Efficient *OH Transformation in Anodic Alcohol Oxidation and Cathodic Oxygen Reduction Reactions.

The synergetic effect of neighboring heterogeneous atoms is capable of enabling unexpected catalytic performance, and the design of a well-ordered atomic structure and elaborating the underlying interactions are crucial for the development of superior electrocatalysts in fuel cells. We demonstrate here that an ordered Pd-Hg intermetallic alloy with dimensions of several nanometers can be subtly manipulated using a mild wet-chemical reduction approach. On the basis of combined results of XPS and HAADF-STEM analysis, the adjacent regions of metallic atoms were found to be evenly occupied by heterogeneous elements from the distribution features of the surface structure. Due to charge transfer from Hg to neighboring Pd, the down-shift of the d-band center in PdHg alloys was theoretically beneficial for desorption of crucial intermediates (*OH), both in anodic ethanol oxidation reaction (EOR) and in cathodic oxygen reduction reaction (ORR). In the presence of Hg atoms with lower *OH desorption energy, the rapid dissociation of *OH from Pd facilitated the final H2O formation, with superior ORR efficiency comparable to Pt/C catalysts. Remarkably, the rapid combination of *OH on Hg atoms with CH3CO* on neighboring Pd atoms unambiguously favored generation of acetate ions (rate-determining) in the catalytic EOR process, resulting in a high mass activity (7.68 A per mgPd). This well-ordered atomic structure also shows excellent long-term stability in ethylene glycol oxidation reaction and ORR.