bluuebunny/crossref_metadata_2025_split huggingface dataset:
Explainable machine learning predictions of dual-target compounds reveal characteristic structural features
Authors: Feldmann Christian , Philipps Maren , Bajorath Jürgen 
Published: November 2021

AbstractCompounds with defined multi-target activity play an increasingly important role in drug discovery. Structural features that might be signatures of such compounds have mostly remained elusive thus far. We have explored the potential of explainable machine learning to uncover structural motifs that are characteristic of dual-target compounds. For a pharmacologically relevant target pair-based test system designed for our study, accurate prediction models were derived and the influence of molecular representation features of test compounds was quantified to explain the predictions. The analysis revealed small numbers of specific features whose presence in dual-target and absence in single-target compounds determined accurate predictions. These features formed coherent substructures in dual-target compounds. From computational analysis of specific feature contributions, structural motifs emerged that were confirmed to be signatures of different dual-target activities. Our findings demonstrate the ability of explainable machine learning to bridge between predictions and intuitive chemical analysis and reveal characteristic substructures of dual-target compounds.
Influence of lesion size on shear wave elastography in the diagnosis of benign and malignant thyroid nodules
Authors: Li Huizhan , Kang Chunsong , Xue Jiping , Jing Liwei , Miao Junwang 
Published: November 2021

AbstractIn shear wave elastography (SWE) studies, the optimal cutoff value of Young’s modulus for the diagnosis of benign and malignant thyroid nodules varies greatly, which affects the clinical application of the method. The objective of this study was to evaluate the influence of thyroid nodule size on the clinical diagnostic efficacy of SWE. A total of 356 thyroid nodules of 280 patients were divided into three groups according to size (Group A: ≤ 1 cm; Group B: 1–2 cm; Group C: ≥ 2 cm). SWE was used to measure the maximum Young's modulus (Emax) values of all thyroid nodules. Receiver operating characteristic (ROC) curves were drawn with pathological results as the gold standard. For all nodules, the optimal cutoff value of Emax in SWE for diagnosing malignant thyroid nodules was 36.2 kPa. The sensitivity and specificity were 76.5% and 78.4%, respectively. Groups A, B, and C had different optimal Emax cutoff values of 33.7 kPa, 37.7 kPa, and 55.1 kPa, respectively. The area under the ROC curve (AUC) values of Groups A, B, and C (0.844, 0.886, and 0.935, respectively) were all greater than the values for all lesions (0.830). The specificity values of Groups A, B, and C (86.4%, 82.6%, and 88.2%, respectively) were all increased, and the sensitivity values of Groups B and C (89.7% and 96.4%, respectively) were also increased compared with the values for all lesions. Thyroid nodule size affects the optimal Emax cutoff value of SWE. We suggest that different cutoff values be used to diagnose benign and malignant thyroid nodules according to lesion size.
Prolonged carriage of ESBL-producing enterobacterales and potential cross-transmission among residents in geriatric long-term care facilities
Authors: Ae Ryusuke , Sasahara Teppei , Yoshimura Akio , Kosami Koki , Hatakeyama Shuji , Sasaki Kazumasa , Kimura Yumiko , Akine Dai , Ogawa Masanori , Hamabata Kenji , Cui Longzhu 
Published: November 2021

AbstractPrevious studies indicated residents in geriatric long-term care facilities (LTCFs) had much higher prevalence of extended-spectrum β-lactamase-producing Enterobacteriaceae (ESBL-E) carriage than the general population. Most ESBL-E carriers are asymptomatic. The study tested the hypothesis that residents with ESBL-E carriage may accumulate inside geriatric LTCFs through potential cross-transmission after exposure to residents with prolonged ESBL-E carriage. 260 residents from four Japanese LTCFs underwent ESBL-E testing of fecal specimens and were divided into two cohorts: Cohort 1,75 patients with ≥ 2 months residence at study onset; Cohort 2, 185 patients with < 2 months residence at study onset or new admission during the study period. Three analyses were performed: (1) ESBL-E carriage statuses in Cohort 1 and Cohort 2; (2) changes in ESBL-E carriage statuses 3–12 months after the first testing and ≥ 12 months after the second testing; and (3) lengths of positive ESBL-E carriage statuses. Compared with the residents in Cohort 1, a significantly larger proportion of residents in Cohort 2 were positive for ESBL-E carriage (28.0% in Cohort 1 vs 40.0% in Cohort 2). In the subsequent testing results, 18.3% of residents who were negative in the first testing showed positive conversion to ESBL-E carriage in the second testing, while no patients who were negative in the second testing showed positive conversion in the third testing. The maximum length of ESBL-E carriage was 17 months. The findings indicated that some residents acquired ESBL-E through potential cross-transmission inside the LTCFs after short-term residence. However, no residents showed positive conversion after long-term residence, which indicates that residents with ESBL-E carriage may not accumulate inside LTCFs. Practical infection control and prevention measures could improve the ESBL-E prevalence in geriatric LTCFs.
Maximal terahertz emission in high harmonic generation from 3D Dirac semimetals
Authors: Lim Jeremy , Ang Yee Sin , Ang Lay Kee , Wong Liang Jie 
Published: November 2021

AbstractUnlike conventional semiconductor platforms, 3D Dirac semimetals (DSMs) require relatively low input laser intensities for efficient terahertz (THz) high harmonic generation (HHG), making them promising materials for developing compact THz light sources. Here, we show that 3D DSMs’ high nonlinearity opens up a regime of nonlinear optics where extreme subwavelength current density features develop within nanoscale propagation distances of the driving field. Our results reveal orders-of-magnitude enhancement in HHG intensity with thicker 3D DSM films, and show that these subwavelength features fundamentally limit HHG enhancement beyond an optimal film thickness. This decrease in HHG intensity beyond the optimal thickness constitutes an effective propagation-induced dephasing. Our findings highlight the importance of propagation dynamics in nanofilms of extreme optical nonlinearity.
Nanodiamond-induced modifications of Eu-doped phosphate glasses toward photonic applications: A synergistic physico-chemical approach
Authors: Sendova Mariana , Jiménez José A. 
Published: November 2021

The role of nanodiamond as reductant and modifier of the optical properties of Eu-doped phosphate glasses toward photonic applications is scrutinized via optical transmission, photoluminescence spectroscopy, Raman scattering and calorimetry.
Risk of an Adverse Event in Individuals Who Aspirate: A Review of Current Literature on Host Defenses and Individual Differences
Authors: Palmer Phyllis M. , Padilla Aaron H. 
Published: November 2021

Purpose:
The presence of oropharyngeal dysphagia increases the likelihood of prandial aspiration, and aspiration increases the likelihood of a dysphagia-related pulmonary sequelae such as aspiration pneumonia, acute respiratory distress syndrome, pulmonary fibrosis, and even death. Although these outcomes are unfortunate, it is important to point out that these consequences are not solely determined by the presence of aspiration. The purpose of this tutorial is to provide current information on pulmonary defenses and the variables that increase risk of an adverse outcome in individuals who aspirate.

Method:
This tutorial reviews the basics of lung defenses and summarizes the literature to make the case that the host is a central theme in dysphagia management. Case studies are employed to highlight the key variables.

Results:
Based on a literature review, a series of questions are proposed for consideration in dysphagia management. These questions, which take the focus away from the presence of aspiration and toward the associated risks within an individual, are then applied to two case studies.

Conclusions:
A guiding framework is proposed to encourage clinicians to assess more than the presence of aspiration and consider the individual's ability to cope with the aspirated material. In the presence of aspiration, clinicians are urged to focus on the risk factors that can lead to a negative consequence, identify which factors are modifiable, and determine when a level of risk is acceptable.
Temporal deep unfolding for constrained nonlinear stochastic optimal control
Authors: Kishida Masako , Ogura Masaki 
Published: November 2021

AbstractThis paper proposes a computational technique to solve discrete‐time optimal control problems for nonlinear systems subject to stochastic disturbances, hard input constraints, and soft constraints. The approach employs the idea of deep unfolding, which is a recently developed model‐based deep learning method that is applicable to iterative algorithms. By regarding each state transition of the dynamical system as an iteration step, these state transitions are unfolded into the layers of a deep neural network. This produces a computational graph that contains trainable parameters that determine control inputs. These parameters are optimized by training the deep neural network using the standard deep learning technique of backpropagation and incremental training. Then, the optimal control inputs are obtained from the optimized parameters. This provides a way to optimize the control inputs that otherwise would be difficult to obtain. The effectiveness of the proposed technique is demonstrated by numerical experiments for the maximum hands‐off control problem and constrained model predictive control problems using a highly nonlinear model of a continuous stirred tank reactor.
Personalized path generation and robust H∞ output‐feedback path following control for automated vehicles considering driving styles
Authors: Chen Yimin , Zhang Yuanxu , Zhang Feihu 
Published: November 2021

AbstractThis paper proposes a personalized output‐feedback path‐following control strategy for automated vehicles. A personalized path generation approach is created to obtain the expected paths of drivers with different driving styles. Historical driving data and road features are used to calculate the waypoints that characterize driving styles. Then, a robust output‐feedback controller is designed to follow the generated paths. A solution based on matrix partition is provided to compute the output‐feedback control gains without using the vehicle lateral velocity signal, which facilitates the practical implementation of the designed controller. The proposed driving strategy is validated in CarSim® simulations and scaled car experiments. The results show the personalized paths can match with drivers’ driving styles and can be tracked by the designed output‐feedback path‐following controller.
Deep learning for high‐resolution estimation of clutter angle‐Doppler spectrum in STAP
Authors: Duan Keqing , Chen Hui , Xie Wenchong , Wang Yongliang 
Published: November 2021

AbstractSpace‐time adaptive processing (STAP) methods can provide good clutter suppression potential in airborne radar systems. However, the performance of these methods is limited by the training samples' support in practical applications. To address this issue, a deep learning framework for STAP is developed. First, the clutter space‐time data and their exact clutter covariance matrices (CCMs) are simultaneously modelled via simulation, in which various non‐ideal factors such as aircraft crabbing, array errors, and internal clutter motion with all possible levels in practice are all considered. Then, a multi‐layer two‐dimensional convolutional neural network (CNN) is developed. In this CNN, low‐resolution angle‐Doppler profiles estimated by a few training samples are used for the input and the high‐resolution counterpart obtained by the exact CCMs are utilized for the labels. Once trained, the CNN can be used to predict the high‐resolution angle‐Doppler profile using a few measured data in near real time. The high‐resolution clutter spectrum can be further calculated using the space‐time steering dictionary and the above obtained profile. Finally, the CCM of the measured data can be constructed and the space‐time weight vector can also be achieved. Compared with recently developed sparsity‐based STAP methods, the performance of the proposed method is better and the computational load of it is far fewer, and therefore more suitable for real‐world implementation. The simulation results have demonstrated the superiority of the proposed method in both clutter suppression performance and computation efficiency.
Bearing fault diagnosis based on multi‐band filtering
Authors: Lu Yixiang , Song Zhihong , Gao Qingwei , Zhu De , Sun Dong 
Published: November 2021

AbstractBearing is an important part of rotary machinery, which usually operates under a variety of complicated and severe conditions, and is prone to break down. To reduce and prevent the loss caused by the fault of bearings, a method based on multi‐band filtering (MBF) is proposed and applied to bearing fault diagnosis in this paper. Bearing signal is decomposed into multiple sub‐band signals by an MBF constructed from a specific prototype filter (finite impulse response filter) through cosine modulation. Then, the required sub‐band can be selected adaptively according to bearing fault frequency. To make the fault frequency more prominent, an adaptive filtering method is exploited to reduce the noise contained in the selected sub‐band. Finally, bearing fault diagnosis is realized by envelope spectrum analysis. Experimental results show that better performance in both simulated and real data are achieved by the proposed algorithm, which indicates that the proposed method can realize bearing fault diagnosis efficiently when compared to other state of the art methods.
Psychische Folgen der COVID-19 Pandemie und potenzielles
Suchtverhalten
Authors: Wölfling Klaus , Wurst Friedrich Martin 
Published: November 2021

Liebe Leserinnen und Leser,eine kurze Rückschau: vor gar nicht so langer Zeit am 11. März
2020 erklärte die Weltgesundheitsorganisation die globale Ausbreitung
des COVID-19 Virus zu einer Pandemie.
Synthesis of Enantiomerically Pure Oxa[9]helicene Derivatives by a Nucleophilic Cyclodehydration Reaction of Helical 1,1′-Bibenzo[c]phenanthrenylidene-2,2′-dione
Authors: Hossain Md. Sharif , Karikomi Michinori , Akter Mahmuda , Shahabuddin Mohammad , Salim Mohammad , Iimura Ken-ichi 
Published: November 2021

AbstractEnantiomerically pure 9-substituted 11-oxa[9]helicene derivatives have been synthesized through furan-ring formation by a nucleophilic cyclodehydration reaction of enantiomerically pure helical polycondensed 2,2′-diphenoquinone derivatives (1,1′-bibenzo[c]phenanthrenylidene-2,2′-diones). (P)-2,2′-diphenoquinone derivatives afforded (P)-oxa[9]helicenes, whereas (M)-2,2′-diphenoquinone derivatives afforded the corresponding (M)-oxa[9]helicenes. Therefore, the ring-closing reaction afforded the corresponding enantiomerically pure products without decreasing the enantiomeric excess, and it proceeded stereospecifically with retention of the configuration. The thermal stability of an oxa[9]helicene was studied by determining the decrease in its enantiomeric excess at various temperatures, and its racemization barrier was found to be 165.6 kJ/mol.
Electrostatic potential of a rectangular uniformly charged plate: exact solution and limiting cases
Authors: Fagundes Daniel Almeida 
Published: November 2021

Abstract
In this paper I derive the exact solution to the electrostatic potential of a rectangular uniformly charged plate with charge density, σ, along the symmetry axis passing through its center, at distance z. The analytical solution generalizes recently obtained formulae for the special case of a square plate. Moreover, given the generality of the solution I obtain a set of limiting and particular cases well-known in the literature, such as: (i) the finite square plate; (ii) an infinite charged sheet; (iii) a 1D finite charged rod; (iv) a 1D infinite charged rod; (v) a single charge at the origin. I also discuss possible benefits of using these results in the context of teaching electrostatics in university physics classes, in the form of challenging exercises to be worked out in groups, and as a helpful tool to emphasize the power of limits and approximations in physics.
Interplay of domain structure and phase transitions: theory, experiment and functionality
Authors: Grünebohm Anna , Marathe Madhura , Khachaturyan Ruben , Schiedung Raphael , Lupascu Doru C , Shvartsman Vladimir V 
Published: November 2021

Abstract
Domain walls and phase boundaries are fundamental ingredients of ferroelectrics and strongly influence their functional properties. Although both interfaces have been studied for decades, often only a phenomenological macroscopic understanding has been established. The recent developments in experiments and theory allow to address the relevant time and length scales and revisit nucleation, phase propagation and the coupling of domains and phase transitions. This review attempts to specify regularities of domain formation and evolution at ferroelectric transitions and give an overview on unusual polar topological structures that appear as transient states and at the nanoscale. We survey the benefits, validity, and limitations of experimental tools as well as simulation methods to study phase and domain interfaces. We focus on the recent success of these tools in joint scale-bridging studies to solve long lasting puzzles in the field and give an outlook on recent trends in superlattices.
Metastability and dynamic modes in magnetic island chains
Authors: Wysin G M 
Published: November 2021

Abstract
The uniform states of a model for one-dimensional chains of thin magnetic islands on a nonmagnetic substrate coupled via dipolar interactions are described here. Magnetic islands oriented with their long axes perpendicular to the chain direction are assumed, whose shape anisotropy imposes a preference for the dipoles to point perpendicular to the chain. The competition between anisotropy and dipolar interactions leads to three types of uniform states of distinctly different symmetries, including metastable transverse or remanent states, transverse antiferromagnetic states, and longitudinal states where all dipoles align with the chain direction. The stability limits and normal modes of oscillation are found for all three types of states, even including infinite range dipole interactions. The normal mode frequencies are shown to be determined from the eigenvalues of the stability problem.
Phase field simulation of the void destabilization and splitting processes in interconnects under electromigration induced surface diffusion
Authors: Zhang Jiaming , Huang Peizhen 
Published: November 2021

Abstract
Interconnect lines of integrated circuits inevitably exist micro-damage, such as voids, inclusions or cracks. Under the effect of different intrinsic physical mechanisms as well as external driving forces, the micro-damage will have different morphological evolution and even destabilize and split, which can affect the various properties of the interconnect lines. Based on the theory of diffusion interface of microstructure evolution in solid materials, a phase field model is established to simulate the morphological evolution of micro-damage in the interconnect line under electromigration-induced surface diffusion. Unlike the previously published work, the bulk free energy density and the degenerate mobility used in the model are both constructed by quartic double-well potential function. The applicability of the model for the morphological evolution of intracrystalline voids is proved by asymptotic analysis. The governing equation of the phase field method is solved by finite element method. And, the validity of the method is confirmed by the agreement of the numerical solutions with the theoretical solutions of a small circular void. The effects of the relative electric field intensity χ, the line width

h

~

and the initial aspect ratio β on the morphological evolution of voids are discussed in detail. The results indicate that the intracrystalline voids drift in the direction of the electric field, and there is a destabilization critical value χ
cr for the morphological evolution. When χ ⩾ χ
cr, there exist two splitting forms after destabilization for circular void, type I and type II, respectively. The value of χ
cr decreases as

h

~

decreases or β increases. The smaller

h

~

or the larger β is more prone to cause destabilization of the void. The effect of the change of

h

~

or β on χ
cr is more significant as

h

~

or β is relatively small. In particular, when

h

~

or β is sufficiently large, there exists upper or lower limit for χ
cr, respectively.
Blood pressure wave propagation—a multisensor setup for cerebral autoregulation studies
Authors: Zienkiewicz Aleksandra , Favre Michelle , Ferdinando Hany , Iring Stephanie , Serrador Jorge , Myllylä Teemu 
Published: November 2021

Abstract

Objective. Cerebral autoregulation is critically important to maintain proper brain perfusion and supply the brain with oxygenated blood. Non-invasive measures of blood pressure (BP) are critical in assessing cerebral autoregulation. Wave propagation velocity may be a useful technique to estimate BP but the effect of the location of the sensors on the readings has not been thoroughly examined. In this paper, we were interested in studying whether the propagation velocity of a pressure wave in the direction from the heart to the brain may differ compared with propagation from the heart to the periphery, as well as across different physiological tasks and/or health conditions. Using non-invasive sensors simultaneously placed at different locations of the human body allows for the study of how the propagation velocity of the pressure wave, based on pulse transit time (PTT), varies across different directions. Approach. We present a multi-sensor BP wave propagation measurement setup intended for cerebral autoregulation studies. The presented sensor setup consists of three sensors, one placed on each of the neck, chest and finger, allowing simultaneous measurement of changes in BP propagation velocity towards the brain and to the periphery. We show how commonly tested physiological tasks affect the relative changes of PTT and correlations with BP. Main results. We observed that during maximal blow, valsalva and breath hold breathing tasks, the relative changes of PTT were higher when PTT was measured in the direction from the heart to the brain than from the heart to the peripherals. In contrast, during a deep breathing task, the relative change in PTT from the heart to the brain was lower. In addition, we present a short literature review of the PTT methods used in brain research. Significance. These preliminary data suggest that the physiological task and direction of PTT measurement may affect relative PTT changes. The presented three-sensor setup provides an easy and neuroimaging compatible method for cerebral autoregulation studies by allowing measurement of BP wave propagation velocity towards the brain versus towards the periphery.