Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the field. Several advantages of this approach are key to catalysis: (i) automation allows one to consider orders of magnitude more structures in a systematic and open-ended fashion than what would be accessible by manual inspection. Eventually, full resolution in terms of structural varieties and conformations as well as with respect to the type and number of potentially important elementary reaction steps (including decomposition reactions that determine turnover numbers) may be achieved. (ii) Fast electronic structure methods with uncertainty quantification warrant high efficiency and reliability in order to not only deliver results quickly, but also to allow for predictive work. (iii) A high degree of autonomy reduces the amount of manual human work, processing errors, and human bias. Although being inherently unbiased, it is still steerable with respect to specific regions of an emerging network and with respect to the addition of new reactant species. This allows for a high fidelity of the formalization of some catalytic process and for surprising in silico discoveries. In this work, we first review the state of the art in computational catalysis to embed autonomous explorations into the general field from which it draws its ingredients. We then elaborate on the specific conceptual issues that arise in the context of autonomous computational procedures, some of which we discuss at an example catalytic system. Graphical Abstract

Diurnal variation of cloudiness during southwest monsoon season using I NSAT-IB radiance data

An attempt has been made to study the diurnal variation of convective clouds. For this study 3 hourly full resolution infrared data of INSAT-IB have been used for the monsoon season (Jun-Sep) of 1987-89. The area of study extends from 35°N to 25°S and 40oE to l00oE, which is subdivided into small areas of 2.5x 2.5 Lat./Long. Mean temperature and the fractional area covered by clouds colder than a given threshold temperature over each sub area are the parameters used for this study. Two threshold temperatures. namely 265°K & 235oK are chosen to represent convective clouds and deep convective clouds respectively. Using the three hourly observations, times of maximum and minimum convective activity are also obtained. Maximum convective activity is observed over head Bay of Bengal at about noon and this maximum migrates westward onto land till midnight and swings back to oceanic area by morning. This eastwest oscillation is less over equatorial regions (open ocean).

Treatment of chronic resistant paediatric idiopathic pericardial effusion with intrapericardial injection of corticosteroids 4-year-old girl with rapid full resolution after intrapericardial injection of corticosteroids

Non-steroidal anti-inflammatory drugs are the conventional treatment for pericarditis. However, some patients will still suffer from persistence pericardial effusion despite exhausting all conventional management options. A 4-year-old girl with idiopathic pericardial effusion who did not respond to 2 months of conventional therapy had complete resolution of effusion within 5 days, with no recurrence after administration of intrapericardial steroids. As far as we know, this is the first published paediatric case who has shown a similar outcome to that seen in adult studies.

Architecture Exploration of a Backprojection Algorithm for Real-Time Video SAR

This paper explores novel architectures for fast backprojection based video synthetic aperture radar (BP-VISAR) with multiple GPUs. The video SAR frame rate is analyzed for non-overlapped and overlapped aperture modes. For the parallelization of the backprojection process, a processing data unit is defined as the phase history data or range profile data from partial synthetic-apertures divided from the full resolution target data. Considering whether full-aperture processing is performed and range compression or backprojection are parallelized on a GPU basis, we propose six distinct architectures, each having a single-stream pipeline with a single GPU. The performance of these architectures is evaluated in both non-overlapped and overlapped modes. The efficiency of the BP-VISAR architecture with sub-aperture processing in the overlapped mode is accelerated further by filling the processing gap from the idling GPU resources with multi-stream based backprojection on multiple GPUs. The frame rate of the proposed BP-VISAR architecture with sub-aperture processing is scalable with the number of GPU devices for large pixel resolution. It can generate 4096 × 4096 video SAR frames of 0.5 m cross-range resolution in 23.0 Hz on a single GPU and 73.5 Hz on quad GPUs.

A Fast View Synthesis Implementation Method for Light Field Applications

View synthesis (VS) for light field images is a very time-consuming task due to the great quantity of involved pixels and intensive computations, which may prevent it from the practical three-dimensional real-time systems. In this article, we propose an acceleration approach for deep learning-based light field view synthesis, which can significantly reduce calculations by using compact-resolution (CR) representation and super-resolution (SR) techniques, as well as light-weight neural networks. The proposed architecture has three cascaded neural networks, including a CR network to generate the compact representation for original input views, a VS network to synthesize new views from down-scaled compact views, and a SR network to reconstruct high-quality views with full resolution. All these networks are jointly trained with the integrated losses of CR, VS, and SR networks. Moreover, due to the redundancy of deep neural networks, we use the efficient light-weight strategy to prune filters for simplification and inference acceleration. Experimental results demonstrate that the proposed method can greatly reduce the processing time and become much more computationally efficient with competitive image quality.

A mitochondrial genome phylogeny of voles and lemmings (Rodentia: Arvicolinae): Evolutionary and taxonomic implications

Arvicolinae is one of the most impressive placental radiations with over 150 extant and numerous extinct species that emerged since the Miocene in the Northern Hemisphere. The phylogeny of Arvicolinae has been studied intensively for several decades using morphological and genetic methods. Here, we sequenced 30 new mitochondrial genomes to better understand the evolutionary relationships among the major tribes and genera within the subfamily. The phylogenetic and molecular dating analyses based on 11,391 bp concatenated alignment of protein-coding mitochondrial genes confirmed the monophyly of the subfamily. While Bayesian analysis provided a high resolution across the entire tree, Maximum Likelihood tree reconstruction showed weak support for the ordering of divergence and interrelationships of tribal level taxa within the most ancient radiation. Both the interrelationships among tribes Lagurini, Ellobiusini and Arvicolini, comprising the largest radiation and the position of the genus Dinaromys within it also remained unresolved. For the first time complex relationships between genus level taxa within the species-rich tribe Arvicolini received full resolution. Particularly Lemmiscus was robustly placed as sister to the snow voles Chionomys in the tribe Arvicolini in contrast with a long-held belief of its affinity with Lagurini. Molecular dating of the origin of Arvicolinae and early divergences obtained from the mitogenome data were consistent with fossil records. The mtDNA estimates for putative ancestors of the most genera within Arvicolini appeared to be much older than it was previously proposed in paleontological studies.

CMV-Related Gastric Ulcer and Gastroduodenitis in an Immunocompetent Patient: A Case Report and Literature Review

Background. Cytomegalovirus (CMV)- related gastroduodenal infection is rare in immunocompetent hosts, and although it is considered a self-limiting condition in most cases, there is scarce literature to assert its management. Case Presentation. We report a case of a 66-year-old immunocompetent male patient diagnosed with a giant gastric ulcer caused by CMV infection. The ulcer manifested as refractory vomiting and melena. Rapid and full resolution was observed on proton-pump inhibitor (PPI) monotherapy. Conclusion. Gastric CMV infection might mimic an advanced gastric tumor in individuals with an intact immune system. The condition is rare, and the diagnosis is challenging and oftentimes overlooked. However, a rapid resolution has been documented in all cases, even without antiviral therapy.

1060. Pritelivir in Immunocompromised Patients with Mucocutaneous Acyclovir-Resistant Herpes Simplex Virus-Infections – First Case Series

Background HSV recurrences are usually managed effectively with existing antiviral drugs (nucleoside analogs such as acyclovir). However, in immunocompromised patients (e.g., malignancy, HIV, transplant), if lesions persist or recur while receiving antiviral treatment, acyclovir resistance should be suspected. In this population, there are limited treatment options. The helicase-primase inhibitor pritelivir is a novel oral antiviral, with a new mode of action and is active against both HSV-1 and HSV-2, including acyclovir and foscarnet-resistant strains. In this case series, we report the first clinical experiences with pritelivir in the treatment of immunocompromised patients with acyclovir resistant HSV infection. Methods All patient reported in this case series received pritelivir in a Phase 2 study. There were treated in an open-label design with a 400 mg pritelivir oral loading dose followed by a 100 mg oral maintenance dose daily for up to 28 days. Results Of the 23 patients, 11 had HIV infection and 12 had malignancy, transplant or an autoimmune disease. Of this cohort, 19 patients showed full resolution of their HSV-related lesions during the 28 day treatment period, while in 4 subjects lesions improved but did not completely heal during the observation period. Pritelivir was well tolerated without significant adverse effects.Reasons for incomplete lesion resolution during the 28 day treatment period, were extensive lesions in one patient, one patient with resistance development, and one patient with lesions in the oral cavity. Three patients subsequently experienced full resolution, while one patient required foscarnet due to CMV reactivation, necessitating early discontinuation. Conclusion Pritelivir is a promising novel treatment option for patients with severe mucocutaneous HSV-1/2 infections that are resistant to acyclovir and foscarnet. An international Phase 3 study is underway to evaluate pritelivir efficacy in immunocompromised patients. Disclosures Joerg Albrecht, MD/PhD, Biogen (Scientific Research Study Investigator)Investigator for AiCuris (Scientific Research Study Investigator) Robin K. Avery, MD, Aicuris (Grant/Research Support)Astellas (Grant/Research Support)Chimerix (Research Grant or Support)Merck (Grant/Research Support)Oxford Immunotec (Grant/Research Support)Qiagen (Grant/Research Support)Takeda/Shire (Grant/Research Support) Roy F. Chemaly, MD, MPH, FACP, FIDSA, AiCuris (Grant/Research Support)Ansun Biopharma (Consultant, Grant/Research Support)Chimerix (Consultant, Grant/Research Support)Clinigen (Consultant)Genentech (Consultant, Grant/Research Support)Janssen (Consultant, Grant/Research Support)Karius (Grant/Research Support)Merck (Consultant, Grant/Research Support)Molecular Partners (Consultant, Advisor or Review Panel member)Novartis (Grant/Research Support)Oxford Immunotec (Consultant, Grant/Research Support)Partner Therapeutics (Consultant)Pulmotec (Consultant, Grant/Research Support)Shire/Takeda (Consultant, Grant/Research Support)Viracor (Grant/Research Support)Xenex (Grant/Research Support) Nicolas C. Issa, MD, AiCuris (Scientific Research Study Investigator)Astellas (Scientific Research Study Investigator)GSK (Scientific Research Study Investigator)Merck (Scientific Research Study Investigator) Camille Kotton, MD, Shire/Takeda (Advisor or Review Panel member) Camille Kotton, MD, UpToDate (Individual(s) Involved: Self): I write chapters on zoonoses for UpToDate., Independent Contractor Princy N. Kumar, MD, AMGEN (Other Financial or Material Support, Honoraria)Eli Lilly (Grant/Research Support)Gilead (Grant/Research Support, Shareholder, Other Financial or Material Support, Honoraria)GSK (Grant/Research Support, Shareholder, Other Financial or Material Support, Honoraria)Merck & Co., Inc. (Grant/Research Support, Shareholder, Other Financial or Material Support, Honoraria) Moti Ramgopal, MD FACP FIDSA, Abbvie (Scientific Research Study Investigator, Speaker’s Bureau)Gilead (Consultant, Scientific Research Study Investigator, Speaker’s Bureau)Janssen (Consultant, Scientific Research Study Investigator, Research Grant or Support, Speaker’s Bureau)Merck (Consultant, Scientific Research Study Investigator)ViiV (Consultant, Scientific Research Study Investigator, Speaker’s Bureau) Anna Wald, MD, MPH, Aicuris (Consultant)Crozet (Consultant)GSK (Scientific Research Study Investigator)Merck (Other Financial or Material Support, DSMB)Sanofi (Scientific Research Study Investigator)X-Vax (Consultant) Michael G. Ison, MD, MS, Celltrion, Inc. (Consultant)