bluuebunny/crossref_metadata_2025_split huggingface dataset:
Validation Study of QSAR/DNN Models Using the Competition Datasets
Authors: Kato Yoshiki , Hamada Shinji , Goto Hitoshi 
Published: December 2019

AbstractSince the QSAR/DNN model showed predominant predictive performance over other conventional methods in the Kaggle QSAR competition, many artificial neural network (ANN) methods have been applied to drug and material discovery. Appearance of artificial intelligence (AI), which is combined various general purpose ANN platforms with large‐scale open access chemical databases, has attracting great interest and expectation in a wide range of molecular sciences. In this study, we investigate various DNN settings in order to reach a high‐level of predictive performance comparable to the champion team of the competition, even with a general purpose ANN platform, and introduce the Meister setting for constructing a good QSAR/DNNs model.	Here, we have used the most commonly available DNN model and constructed many QSAR/DNN models trained with various DNN settings by using the 15 datasets employed in the competition. As a result, it was confirmed that we can constructed the QSAR/DNN model that shows the same level of R2 performance as the champion team. The difference from the DNN setting recommended by the champion team was to reduce the mini‐batch size. We have also explained that the R2 performance of each target depends on the molecular activity type, which is related to the complexity of biological mechanisms and chemical processes observed in molecular activity measurements.
Neighborhood Walkability and BMI Change: A National Study of Veterans in Large Urban Areas
Authors: Tarlov Elizabeth , Silva Abigail , Wing Coady , Slater Sandy , Matthews Stephen A. , Jones Kelly K. , Zenk Shannon N. 
Published: December 2019

ObjectiveImproving neighborhood walkability has been proposed as a policy intervention to reduce obesity. The objective of this study was to evaluate longitudinal relationships between neighborhood walkability and body weight among adults living in large urban areas.MethodsIn this retrospective longitudinal study of United States military veterans using Department of Veterans Affairs health care, Veterans Affairs clinical and administrative data (2007‐2014) were linked to environmental measures constructed from public (2006‐2014) and proprietary (2008‐2014) sources, and linear regression models with person fixed effects were used to estimate associations between walkability and BMI among 758,434 men and 70,319 women aged 20 to 80 years in 2009 to 2014.ResultsNeighborhood walkability was associated with small reductions in BMI. Effects were most pronounced among men aged 30 to 49 and 50 to 64. For women, differences were largest in the two youngest age groups, 20 to 29 and 30 to 49, though only estimates for all women combined were statistically significant. For women aged 30 to 49, effect sizes grew when the sample was limited to those who remained in the same neighborhood during the entire follow‐up period.ConclusionsInvestments in the built environment to improve walkability may be a useful strategy for weight control in some segments of the adult population.
Changes in Proteomic Profiles are Related to Changes in BMI and Fat Distribution During 10 Years of Aging
Authors: Lind Lars , Figarska Sylwia , Sundström Johan , Fall Tove , Ärnlöv Johan , Ingelsson Erik 
Published: December 2019

ObjectiveThis study investigated how changes in 84 proteins over a 10‐year period of aging were related to changes in measures of body fat and distribution over the same period.MethodsCardiovascular candidate proteins were measured using the proximal extension assay technique, along with BMI and waist‐hip ratio (WHR), at ages 70, 75, and 80 in 1,016 participants of the Prospective Investigation of the Vasculature in Uppsala Seniors (PIVUS) cohort. Associations of changes in plasma protein levels, BMI, and WHR over time were analyzed using linear mixed models.ResultsChanges in 19 and 16 proteins were significantly associated with changes in BMI and WHR, respectively (P < 0.00059), over the investigated 10‐year period. Leptin and fatty acid‐binding protein 4 were among the proteins most strongly associated with changes in both BMI and WHR. Four of the proteins significantly tracked with change in BMI (P < 0.00059) but not WHR (P > 0.05): endothelial cell‐specific molecule 1, pentraxin‐related protein PTX3, ST2 protein (also known as interleukin‐1 receptor‐like 1), and spondin‐1. Five proteins tracked with change in WHR (P < 0.00059) but not BMI (P > 0.05): caspase‐8, cathepsin L1, oxidized low‐density lipoprotein receptor 1, interleukin‐6 receptor subunit alpha, and C‐C motif chemokine 20.ConclusionsThis is the first large longitudinal study of how changes in plasma protein signatures are associated with changes in measures of body fat and distribution over 10 years of aging.
Carbon‐Bridged g‐C3N4 Nanosheets for High Hydrogen Evolution Rate by a Two‐Step Gaseous Treatment
Authors: Xu Guangqing , Wang Zhiwei , Liu Qing , Lv Jun , Huang Jun , Shu Xia , Wang Jianmin , Wu Yucheng 
Published: December 2019

AbstractCarbon nitride (g‐C3N4) possesses a bright prospect in transforming solar power into chemical energy by photocatalytic hydrogen production. However, low specific surface area and rapid charges recombination of bulk g‐C3N4 obtained by direct thermal polymerization restrict its photocatalytic water splitting efficiency. Herein, carbon‐bridged g‐C3N4 hybrid nanosheets were synthesized by a two‐step gaseous treatment composed of gaseous stripping in wet N2 ambience and carbon deposition in ethanol ambience. The obtained hybrids possess high optical absorption and low recombination rate at the same time. Furthermore, the deposited carbon acts as the “bridge” between g‐C3N4 and co‐catalyst Pt, which facilitates the electron transfer. With 3 wt% Pt as co‐catalyst, the optimized C/g‐C3N4 (5) hybrid nanosheets achieve the highest hydrogen evolution rate of 8536 μmol⋅h−1⋅g−1, which is 11 times that of bulk g‐C3N4.
Hybrids of Isatin‐Pyrazole as Potential α‐Glucosidase Inhibitors: Synthesis, Biological Evaluations and Molecular Docking Studies
Authors: Kaur Ramandeep , Palta Kezia , Kumar Manoj 
Published: December 2019

Abstractα‐Glucosidase inhibition has been considered as an effective strategy for controlling the post‐prandial hyperglycemia in diabetic patients. A series of novel isatin‐pyrazole hybrids has been rationally designed, synthesized and characterized by different spectroscopic techniques. All of the synthesized compounds were evaluated for their α‐glucosidase inhibitory potential using in vitro enzymatic assay. The tested compounds have exhibited potent α‐glucosidase inhibition with IC50 values ranging from 3.26±0.25 to 32.33±1.08 μM. Compound V7, having 3‐nitro phenyl ring appended at pyrazole nucleus, has emerged as the most potent inhibitor among the series with an IC50 value of 3.26±0.25 μM, which was approximately 146 fold more potent than the clinically used drug acarbose (IC50=478.07±1.53 μM). Molecular docking studies were carried out to investigate the binding interactions of most active compounds with the active site of the enzyme. Further, in silico predictive pharmacokinetic parameters (ADME) and drug‐like properties of the compounds were within the acceptable ranges. In vivo biological evaluations further supplemented the in vitro results.
Preparation and Characterization of Superfine CL‐20/EPDM Composite Microspheres
Authors: Li Yunqiu , Li Bin , Xie Lifeng 
Published: December 2019

AbstractTo improve the safety properties of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane (CL‐20), the composite particle of CL‐20/EPDM energetic particles were prepared by an electrostatic spray method. The surface morphology of the composite was analyzed by scanning electron microscopy (SEM). The crystal structure of the composite was characterized by Fourier transform infrared spectroscopy (FTIR) and X‐ray diffraction (XRD). The thermal decomposition properties of the composite were also analyzed by differential scanning calorimetry (DSC). The safety properties were judged by mechanical sensitivity test. The SEM results revealed that the prepared composite was homogeneous with mean granularity of 1 μm and the morphology was distinct from raw CL‐20 and EPDM, which is nearly spherical. The FTIR and XRD analysis indicated that the new crystalline formation appeared in the composite. The crystal form of CL‐20 changed from ϵ to α. At 8 K⋅min−1, the peak temperature decreased 248.9 °C to 237.8 °C, and the apparent activation energy decreased from 255.1 kJ⋅mol−1 to 241.3 kJ⋅mol−1, which was only 13.8 kJ⋅mol−1 lower than CL‐20, indicating that the thermal stability of the composite microspheres was close to that of raw CL‐20. The decrease of critical temperature of thermal explosion from 228.4 °C to 223.4 °C indicates the improvement of thermal sensitivity. The impact sensitivity and friction sensitivity of CL‐20/EPDM composite were reduced compared to raw CL‐20. The value of H50 of the composite is 20 cm, which increased by 6.4 cm compared with raw CL‐20. And the explosion probability of the composite is reduced to 80%, compared with 100% of the raw CL‐20, indicating the better safety properties.
Simulating Diffusion Properties of Solid‐State Electrolytes via a Neural Network Potential: Performance and Training Scheme
Authors: Marcolongo Aris , Binninger Tobias , Zipoli Federico , Laino Teodoro 
Published: December 2019

AbstractThe recently published DeePMD model, based on a deep neural network architecture, brings the hope of solving the time‐scale issue which often prevents the application of first principle molecular dynamics to physical systems. With this contribution we assess the performance of the DeePMD potential on a real‐life application and model diffusion of ions in solid‐state electrolytes. We consider as test cases the well known Li10GeP2S12, Li7La3Zr2O12 and Na3Zr2Si2PO12. We develop and test a training protocol suitable for the computation of diffusion coefficients, which is one of the key properties to be optimized for battery applications, and we find good agreement with previous computations. Our results show that the DeePMD model may be a successful component of a framework to identify novel solid‐state electrolytes.
Stem cell-derived kidney organoids: engineering the vasculature
Authors: Koning Marije , van den Berg Cathelijne W. , Rabelink Ton J. 
Published: December 2019

AbstractKidney organoids can be generated from human pluripotent stem cells (PSCs) using protocols that resemble the embryonic development of the kidney. The renal structures thus generated offer great potential for disease modeling, drug screening, and possibly future therapeutic application. At the same time, use of these PSC-derived organoids is hampered by lack of maturation and off-target differentiation. Here, we review the main protocols for the generation of kidney organoids from human-induced PSCs, discussing their advantages and limitations. In particular, we will focus on the vascularization of the kidney organoids, which appears to be one of the critical factors to achieve maturation and functionality of the organoids.
On the Parity Under Metapletic Operators and an Extension of a Result of Lyubarskii and Nes
Authors: Faulhuber Markus 
Published: December 2019

AbstractIn this work we show that if the frame property of a Gabor frame with window in Feichtinger’s algebra and a fixed lattice only depends on the parity of the window, then the lattice can be replaced by any other lattice of the same density without losing the frame property. As a byproduct we derive a generalization of a result of Lyubarskii and Nes, who could show that any Gabor system consisting of an odd window function from Feichtinger’s algebra and any separable lattice of density$$\tfrac{n+1}{n}$$n+1n,$$n \in \mathbb {N}_+$$n∈N+, cannot be a Gabor frame for the Hilbert space of square-integrable functions on the real line. We extend this result by removing the assumption that the lattice has to be separable. This is achieved by exploiting the interplay between the symplectic and the metaplectic group.
Predicting renal disease progression in a large contemporary cohort with type 1 diabetes mellitus
Authors:   on behalf of the Scottish Diabetes Research Network (SDRN) Type 1 Bioresource Investigators and the Scottish Renal Registry, Colombo Marco , McGurnaghan Stuart J. , Bell Samira , MacKenzie Finlay , Patrick Alan W. , Petrie John R. , McKnight John A. , MacRury Sandra , Traynor Jamie , Metcalfe Wendy , McKeigue Paul M. , Colhoun Helen M. 
Published: December 2019

AbstractAims/hypothesisThe aim of this study was to provide data from a contemporary population-representative cohort on rates and predictors of renal decline in type 1 diabetes.MethodsWe used data from a cohort of 5777 people with type 1 diabetes aged 16 and older, diagnosed before the age of 50, and representative of the adult population with type 1 diabetes in Scotland (Scottish Diabetes Research Network Type 1 Bioresource; SDRNT1BIO). We measured serum creatinine and urinary albumin/creatinine ratio (ACR) at recruitment and linked the data to the national electronic healthcare records.ResultsMedian age was 44.1 years and diabetes duration 20.9 years. The prevalence of CKD stages G1, G2, G3 and G4 and end-stage renal disease (ESRD) was 64.0%, 29.3%, 5.4%, 0.6%, 0.7%, respectively. Micro/macroalbuminuria prevalence was 8.6% and 3.0%, respectively. The incidence rate of ESRD was 2.5 (95% CI 1.9, 3.2) per 1000 person-years. The majority (59%) of those with chronic kidney disease stages G3–G5 did not have albuminuria on the day of recruitment or previously. Over 11.6 years of observation, the median annual decline in eGFR was modest at −1.3 ml min−1[1.73 m]−2 year−1(interquartile range [IQR]: −2.2, −0.4). However, 14% experienced a more significant loss of at least 3 ml min−1[1.73 m]−2. These decliners had more cardiovascular disease (OR 1.9,p = 5 × 10−5) and retinopathy (OR 1.3p = 0.02). Adding HbA1c, prior cardiovascular disease, recent mean eGFR and prior trajectory of eGFR to a model with age, sex, diabetes duration, current eGFR and ACR maximised the prediction of final eGFR (r2increment from 0.698 to 0.745,p < 10−16). Attempting to model nonlinearity in eGFR decline or to detect latent classes of decliners did not improve prediction.ConclusionsThese data show much lower levels of kidney disease than historical estimates. However, early identification of those destined to experience significant decline in eGFR remains challenging.
Linear Yang–Mills Theory as a Homotopy AQFT
Authors: Benini Marco , Bruinsma Simen , Schenkel Alexander 
Published: December 2019

AbstractIt is observed that the shifted Poisson structure (antibracket) on the solution complex of Klein–Gordon and linear Yang–Mills theory on globally hyperbolic Lorentzian manifolds admits retarded/advanced trivializations (analogs of retarded/advanced Green’s operators). Quantization of the associated unshifted Poisson structure determines a unique (up to equivalence) homotopy algebraic quantum field theory (AQFT), i.e. a functor that assigns differential graded $$*$$

∗

-algebras of observables and fulfills homotopical analogs of the AQFT axioms. For Klein–Gordon theory the construction is equivalent to the standard one, while for linear Yang–Mills it is richer and reproduces the BRST/BV field content (gauge fields, ghosts and antifields).
Performance heuristics for GR(1) synthesis and related algorithms
Authors: Firman Elizabeth , Maoz Shahar , Ringert Jan Oliver 
Published: December 2019

AbstractReactive synthesis for the GR(1) fragment of LTL has been implemented and studied in many works. In this work we present and evaluate a list of heuristics to potentially reduce running times for GR(1) synthesis and related algorithms. The list includes several heuristics for controlled predecessor computation and BDDs, early detection of fixed-points and unrealizability, fixed-point recycling, and several heuristics for unrealizable core computations. We have implemented the heuristics and integrated them in our synthesis environment Spectra Tools, a set of tools for writing specifications and running synthesis and related analyses. We evaluate the presented heuristics on SYNTECH15, a total of 78 specifications of 6 autonomous Lego robots, on SYNTECH17, a total of 149 specifications of 5 autonomous Lego robots, all written by 3rd year undergraduate computer science students in two project classes we have taught, as well as on benchmarks from the literature. The evaluation investigates not only the potential of the suggested heuristics to improve computation times, but also the difference between existing benchmarks and the robot’s specifications in terms of the effectiveness of the heuristics. Our evaluation shows positive results for the application of all the heuristics together, which get more significant for specifications with slower original running times. It also shows differences in effectiveness when applied to different sets of specifications. Furthermore, a comparison between Spectra, with all the presented heuristics, and two existing tools, RATSY and Slugs, over two well-known benchmarks, shows that Spectra outperforms both on most of the specifications; the larger the specification, the faster Spectra becomes relative to the two other tools.
Early presentation of urinary retention in multiple system atrophy: can the disease begin in the sacral spinal cord?
Authors: Panicker Jalesh N. , Simeoni Sara , Miki Yasuo , Batla Amit , Iodice Valeria , Holton Janice L. , Sakakibara Ryuji , Warner Thomas T. 
Published: December 2019

Abstract
Lower urinary tract (LUT) dysfunction presents early in multiple system atrophy (MSA), usually initially as urinary urgency, frequency and incontinence, and voiding difficulties/urinary retention becomes apparent over time. We have observed a subset of patients who instead presented initially with urinary retention requiring catheterisation. At presentation, these patients had only subtle neurological signs that would not fulfil the diagnostic criteria of MSA; however, the anal sphincter electromyography (EMG) was abnormal and they reported bowel and sexual dysfunction, suggesting localisation at the level of the sacral spinal cord. They subsequently developed classical neurological signs, meeting the diagnostic criteria for probable MSA. One patient was confirmed to have MSA at autopsy. We postulate that in a subset of patients with MSA, the disease begins in the sacral spinal cord and then spreads to other regions resulting in the classical signs of MSA. The transmissibility of alpha-synuclein has been demonstrated in animal models and the spread of pathology from sacral cord to other regions of the central nervous system is therefore plausible. Patients presenting with urinary retention and mild neurological features would be an ideal group for experimental trials evaluating neuroprotection in MSA
Ist unerfüllter Kinderwunsch ein Leiden? – Der Leidensbegriff im Kontext der Kinderwunschtherapie
Authors: Westermann Anna Maria , Alkatout Ibrahim 
Published: December 2019

ZusammenfassungDer Begriff Leiden ist in der Medizin und in der Bioethik bisher kaum reflektiert und dahingehend in normativer Hinsicht wenig bestimmt. Dennoch bildet das Leiden an einer Unfruchtbarkeit den Ausgangspunkt für die medizintechnischen Interventionen der assistierten reproduktionsmedizinischen Behandlung. Dabei wird implizit angenommen, dass der unerfüllte Kinderwunsch ein Leiden ist. Ob der unerfüllte Kinderwunsch allerdings ein Leiden darstellt, ist bisher nicht eindeutig geklärt worden.Ziel dieses Beitrages ist es, die Annahme, dass es sich beim unerfüllten Kinderwunsch um ein Leiden handelt, zu überprüfen. Anhand der Darstellung einiger gängiger Leidenskonzeptionen werden Merkmale von Leiden herausgearbeitet, die als treffende Grundannahmen für eine Leidensbestimmung gelten können. Es wird sich zeigen, dass der unerfüllte Kinderwunsch, entsprechend der Leidenskonzeptionen, als ein Leiden angesehen werden sollte, und ihm somit ein normativer Stellenwert zukommt. In einem weiteren Schritt ist zu klären, ob das Leiden an einem unerfüllten Kinderwunsch als ein Rechtfertigungsgrund für reproduktionsmedizinische Interventionen gelten kann. Dafür wird zum einen der Stellenwert von Leiden, als eine anthropologische Grundbedingung, im Zusammenhang mit dem Leidenslinderungsauftrag der Medizin diskutiert. Zum anderen werden die Risiken der reproduktionsmedizinischen Therapien sowie deren Bedeutung als Gesundheitsressourcen erörtert. Dabei wird deutlich, dass Leiden an einem unerfüllten Kinderwunsch immer ein psychosomatischer Komplex ist. Nur unter Berücksichtigung der psychoexistenziellen Dimension des Leidens ergibt sich eine Legitimation für eine angemessene somatische Intervention.
Lights Off, Spot On: Carbon Literacy Training Crossing Boundaries in the Television Industry
Authors: Chapple Wendy , Molthan-Hill Petra , Welton Rachel , Hewitt Michael 
Published: December 2019

AbstractProclaimed the “greenest television programme in the world,” the award-winning soap opera Coronation Street is seen as an industry success story. This paper explores how the integration of carbon literacy training (CLT) led to a widespread transformational change of practice within Coronation Street. Using the theoretical lens of Communities of Practice (CoP), this study examines the nature of social learning and the enablers and barriers to change within the organization. Specifically, how boundary spanning practices, objects and people led to the transformation on both a personal and group level. Based on a qualitative analysis of 22 interviews with Heads of Departments and other staff, the paper argues that CLT is a boundary practice which has evolved into a boundary spanning CoP. The importance of infrastructures supporting boundary objects and practices is highlighted as reinforcers of the CLT, both as a boundary object and a community, with the “ultimate” boundary spanning object being the show. A significant enabler in social learning and change in practice is the creation of discursive and creative space, both within CoP and across the boundaries. Findings also highlight the role of “self” in the process of social learning and organizational change. Distinct patterns emerged in the relationship between self-identity, social learning and change across a range of boundary objects, practices and communities both in the CLT and CoP. This suggests that in a diverse social learning setting such as CLT there are different transformational catalysts within the CoP and these identities can influence how knowledge is translated into practice.
Ba-Ni-Hexaaluminate as a New Catalyst in the Steam Reforming of 1-Methyl Naphthalene and Methane
Authors: Parsland Charlotte , Ho Phuoc Hoang , Benito Patricia , Larsson Ann-Charlotte , Fornasari Giuseppe , Brandin Jan 
Published: December 2019

AbstractThis work investigates the long-term performance of Ba-Ni-hexaaluminate, BaNixAl12−xO19as a catalyst in reforming of 1-methyl naphthalene and/or methane in a model-gas simulating that from a circulating fluidized bed (CFB) gasifier during 23–29 h in a lab scale set-up, as well as the tendency for coke formation, sintering and sulphur poisoning. 1-Methyl naphthalene is used as a tar model substance. The Ba-Ni-hexaaluminate induces a high conversion of both compounds in the temperatures investigated (850 and 950 °C) under sulphur-free conditions. In sulphur-containing gas, the methane conversion stops at 20 ppm H2S and the reforming of 1-MNP at 850 °C is slightly reduced at 100 ppm.Graphic Abstract