bluuebunny/crossref_metadata_2025_split huggingface dataset:
Assessing Graph‐based Deep Learning Models for Predicting Flash Point
Authors: Sun Xiaoyu , Krakauer Nathaniel J. , Politowicz Alexander , Chen Wei‐Ting , Li Qiying , Li Zuoyi , Shao Xianjia , Sunaryo Alfred , Shen Mingren , Wang James , Morgan Dane 
Published: February 2020

AbstractFlash points of organic molecules play an important role in preventing flammability hazards and large databases of measured values exist, although millions of compounds remain unmeasured. To rapidly extend existing data to new compounds many researchers have used quantitative structure‐property relationship (QSPR) analysis to effectively predict flash points. In recent years graph‐based deep learning (GBDL) has emerged as a powerful alternative method to traditional QSPR. In this paper, GBDL models were implemented in predicting flash point for the first time. We assessed the performance of two GBDL models, message‐passing neural network (MPNN) and graph convolutional neural network (GCNN), by comparing against 12 previous QSPR studies using more traditional methods. Our result shows that MPNN both outperforms GCNN and yields slightly worse but comparable performance with previous QSPR studies. The average
and Mean Absolute Error (MAE) scores of MPNN are, respectively, 2.3 % lower and 2.0 K higher than previous comparable studies. To further explore GBDL models, we collected the largest flash point dataset to date, which contains 10575 unique molecules. The optimized MPNN gives a test data
of 0.803 and MAE of 17.8 K on the complete dataset. We also extracted 5 datasets from our integrated dataset based on molecular types (acids, organometallics, organogermaniums, organosilicons, and organotins) and explore the quality of the model in these classes.
Dose indicator for CyberKnife image‐guided radiation therapy
Authors: Moeckli Raphaël , Baillod Antoine , Gibellieri Dora , Conrad Mireille , Marsolat Fanny , Schiappacasse Luis , Jumeau Raphaël , Jeanneret‐Sozzi Wendy , Bourhis Jean , Bochud François O. , Germond Jean‐François 
Published: February 2020

PurposeThe purpose of this study was to calculate dose distributions from CyberKnife image‐guided radiation therapy (IGRT) for brain, H&N, lung, and pelvis treatment regions and use them to extract the corresponding effective dose and estimate‐related risk.MethodsWe developed a CyberKnife IGRT kV beam model in a standard treatment planning system and validated it against measurements in heterogeneous phantoms. Five brain, five head and neck, five thorax, and 10 (five male and five female) pelvis patient computed tomographies (CTs) were contoured. The dose distribution resulting from different CyberKnife IGRT protocols was calculated. From them, the effective dose was calculated according to ICRP publication Nr 103, using the average dose to contoured organs. The corresponding risk factors were calculated. Entrance surface dose (ESD) was also calculated and compared with existing data.ResultsThe maximum effective dose produced by CyberKnife IGRT protocols was 0.8 mSv (brain), 1.9 mSv (H&N), 20.2 (pelvis), and 42.4 mSv (thorax) per fraction for a risk estimate of 0.004% (brain), 0.01% (H&N), 0.1% (pelvis), and 0.2% (thorax). Calculated ESD were compatible with existing data.ConclusionsDose calculation models for CyberKnife IGRT kV beams were implemented in a clinical treatment planning system and validated in water and heterogeneous phantoms. We determined the effective dose and the related risk estimate resulting from CyberKnife IGRT protocols for brain, head and neck, thorax, and pelvis cases. The effective doses calculated for CyberKnife IGRT protocols were similar to those obtained for cone beam CT protocols on conventional C‐arm linear accelerators, except for extreme irradiation conditions for thorax cases (140 kV X‐ray tube tension).
Reproducibility of motor unit number index and MScanFit motor unit number estimation across intrinsic hand muscles
Authors: Higashihara Mana , Menon Parvathi , van den Bos Mehdi , Pavey Nathan , Vucic Steve 
Published: February 2020

AbstractIntroductionWe sought to evaluate the reproducibility of the motor unit number index (MUNIX) and MScanFit motor unit number estimation (MScan) when recording was performed over intrinsic hand muscles.MethodsThe compound muscle action potential (CMAP) amplitude, MUNIX, and MScan were measured from the abductor pollicis brevis (APB), first dorsal interosseous (FDI), and abductor digit minimi (ADM) muscles from 15 healthy volunteers on three different occasions.ResultsThe reproducibility of CMAP amplitudes was excellent, with intraclass correlation coefficients (ICC) of 0.86 (APB), 0.90 (FDI), and 0.96 (ADM). Motor unit number index (ICCAPB 0.73, ICCFDI 0.85, ICCADM 0.85) and MScan (ICCAPB 0.86, ICCFDI 0.83, ICCADM 0.81) were highly reproducible across the three muscles. There were no significant correlations between MUNIX and MScan coefficients of variation (CV) and CMAP amplitude CVs.DiscussionReproducibility of MUNIX and MScan was not significantly different across the intrinsic hand muscles and was independent of CMAP amplitude variability.
A residual a posteriori error estimate for partition of unity finite elements for three‐dimensional transient heat diffusion problems using multiple global enrichment functions
Authors: Iqbal Muhammad , Gimperlein Heiko , Laghrouche Omar , Alam Khurshid , Shadi Mohamed M. , Abid Muhammad 
Published: February 2020

SUMMARYIn this article, a study of residual based a posteriori error estimation is presented for the partition of unity finite element method (PUFEM) for three‐dimensional (3D) transient heat diffusion problems. The proposed error estimate is independent of the heuristically selected enrichment functions and provides a useful and reliable upper bound for the discretization errors of the PUFEM solutions. Numerical results show that the presented error estimate efficiently captures the effect ofh‐refinement andq‐refinement on the performance of PUFEM solutions. It also efficiently reflects the effect of ill‐conditioning of the stiffness matrix that is typically experienced in the partition of unity based finite element methods. For a problem with a known exact solution, the error estimate is shown to capture the same solution trends as obtained by the classicalL2norm error. For problems with no known analytical solutions, the proposed estimate is shown to be used as a reliable and efficient tool to predict the numerical errors in the PUFEM solutions of 3D transient heat diffusion problems.
A novel neural network discrete‐time optimal control design for nonlinear time‐delay systems using adaptive critic designs
Authors: Liang Yuling , Zhang Huaguang , Zhang Kun , Wang Rui 
Published: February 2020

SummaryIn this article, a novel neural network (NN) optimal control approach using adaptive critic designs is developed for nonlinear discrete‐time (DT) systems with time delays. First, to eliminate the delay term of control input, a time‐delay matrix function is developed by designing a M network. Furthermore, the cost function is approximated by the critic NN, and the control signal can be obtained directly by using the information of critic NN according to the equilibrium condition. In addition, to shorten the learning time and reduce the computational burden in the control process, a novel control strategy with less adjustable parameters for the time‐delay DT nonlinear systems is proposed in this article, in which the norm of the weight estimations of critic NN is updated to generate a novel long‐term performance function. The proposed control algorithm using adaptive critic designs has the advantage of reducing adaptive learning parameters and lessening calculative burden. The Lyapunov stability analysis shows that the time‐delay DT controlled systems can be uniformly ultimately bounded stable. Finally, three simulations are presented to demonstrate the control performance of the developed
method.
Novel low‐dielectric‐constant fluorine‐functionalized polysulfone with outstanding comprehensive properties
Authors: Pu Zejun , Zheng Xiaoyi , Xia Jialing , Zhong Jiachun 
Published: February 2020

AbstractIn this work, a series of fluorine‐functionalized polysulfone (F‐PSU) copolymers with intrinsic low dielectric constants (low ε) are reported, which are derived from the polycondensation reaction of 4,4′‐dichlorophenyl sulfone with bisphenol A and bisphenol F (BPF) compounds. The resulting F‐PSU copolymers show high glass transition temperatures (Tg) varying from 187 to 201 °C and are thermally stable up to 500 °C under an N2 atmosphere. The introduction of BPF units into the PSU copolymers imparts enhanced hydrophobic properties to the F‐PSU films with increased water contact angle values from 66.2° to 93.7°. Moreover, the dielectric constant and dielectric loss of the F‐PSU (sample V) film are as low as 2.2 and 0.003 at 1 kHz, respectively. Interestingly, the dielectric properties are relatively stable to near the glass transition temperature, which is because of the existence of BPF structures in the molecular backbone. Furthermore, the F‐PSU copolymers are soluble in common solvents and can be readily fabricated into flexible transparent films by the spin casting method. © 2020 Society of Chemical Industry
Registration of upland cotton cultivar ‘Acala 1517‐20’ resistant to Fusarium wilt race 4
Authors: Zhang Jinfa 
Published: February 2020

AbstractThe New Mexico Agricultural Experiment Station announces the release of an upland cotton (Gossypium hirsutumL.) cultivar ‘Acala 1517‐20’ (Reg. no. CV‐142, PI 691836). Acala 1517‐20 was derived from a single plant selection in a biparental cross between an unreleased upland line NM 010368 and a Chinese cultivar ‘Jimian 958’ that is resistant to Fusarium wilt (Fusarium oxysporumf. sp.vasinfectum, FOV) race 7. Acala 1517‐20 is moderately resistant to FOV race 4 (FOV4), similar to ‘Pima DP 358 RF’, based on vascular root staining and growth vigor in the field in California and foliar disease severity ratings in the greenhouse in New Mexico. This new cultivar was tested in nine replicated field trials in New Mexico in 2008–2017 and in 20 tests in 14 locations across 12 states in 2016–2017. Acala 1517‐20 yielded similarly to the high‐yielding Acala cotton cultivars, including ‘Acala 1517‐99W’, ‘Acala 1517‐16 B2RF’, and ‘Acala 1517‐08’, and the Acala‐type transgenic commercial cultivars, including ‘PHY 725 RF’, ‘PHY 755 WRF’, ‘PHY 764 WRF’, and ‘FM 2322 GL’, but yielded lower than ‘FM 1830 GLT’. Compared with Acala 1517‐08, Acala 1517‐20 had higher lint percentage, lower boll and seed weight, and lower short fiber content. Acala 1517‐20 was susceptible to four races of bacterial blight and Alternaria leaf spot. It is recommended for regions where Acala cotton is grown in the presence of FOV4. It will also provide a new source of resistance to FOV4.
Image analysis of shatter and pinning events on hard‐to‐wet leaf surfaces by drops containing surfactant
Authors: Huet Olivier DY , Massinon Mathieu , De Cock Nicolas , Forster W Alison , Zabkiewicz Jerzy A , Pethiyagoda Ravindra , Moroney Timothy J , Lebeau Frederic , McCue Scott W 
Published: February 2020

AbstractBACKGROUNDA key challenge for developing computer models of spray retention by plants is to accurately predict how spray drops behave when impacting leaf surfaces. One poorly understood outcome occurs when drops bounce or shatter on impact but leave behind a proportion of the liquid on the surface (designated as pinning). This process is studied via impaction experiments with two hard‐to‐wet leaf surfaces (fat‐hen: Chenopodium album and barnyard grass: Echinochloa crus‐galli L. P. Beauv) and one hydrophobic artificial surface (Teflon) using three liquid formulations.RESULTSDrops that impact upon Teflon underwent pinning shatter events via a well‐known mechanism referred to as receding breakup. Drops impacting on leaf surfaces did not undergo receding breakup because the liquid rim was not in direct contact with the leaf surface when it broke into secondary droplets. However, pinning did occur on plant surfaces via a different mechanism, especially when using formulations containing a surfactant.CONCLUSIONNewly developed image analysis and methodology has allowed quantification of the volume fraction pinned to surfaces when drops shatter. The addition of surfactant can increase both the probability of pinning and the pinned volume when drops shatter on fat‐hen or Teflon. However, the surfactants studied did not substantially improve the probability of pinning on barnyard grass. The difference in behaviour between the two leaf surfaces and the underlying mechanism is worth further study. © 2020 Society of Chemical Industry
Metabolic profile of alkaloids in Rhizoma Coptidis in rat plasma, urine and feces after oral administration using ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry
Authors: Liu Yi , Zhang Ye , Meng Qi , Long Jianglan , Wang Man , Zhang Xu , Yan Can , Yan Dan 
Published: February 2020

RationaleRhizoma Coptidis (RC) has been used to treat diabetes, pertussis, bacillary dysentery, sore throat, eczema, and aphtha for thousands of years. Alkaloids are the major components in RC, and its curative effect is achieved by oral administration. However, information on its composition in vivo is weak.MethodsIn this study, ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry (UPLC/QTOF‐MS) was used to analyze the major active components and their metabolites in rat plasma, urine and feces after oral administration of RC extract.ResultsA total of 96 compounds including 8 prototype compounds and 88 metabolites were identified, and hydroxylation, reduction, demethylenation, demethylation, dehydrogenation, sulfation, glucuronidation and methylation were the major metabolic pathways.ConclusionsThis study analyzed metabolic processes of the major active components in RC in vivo, which provided important information for its active composition and in vivo mechanism research. Meanwhile, metabolic profile studies on representative compounds provided valuable reference materials to elucidate the full‐scale metabolites of RC.
Estimating soil organic carbon and pH in Jilin Province using Landsat and ancillary data
Authors: Zhang Yue , Shen Haiou , Gao Qiang , Zhao Lanpo 
Published: February 2020

AbstractRemote sensing provides possibilities to support digital soil mapping at large scales, but this technology over complex landscapes is still challenging due to the high spatial heterogeneity of soil properties. The objective of this work was to check the predictive capability of SOC and soil pH over different ecoregions. First, we collected a series of satellite images from 2017 and ancillary variables (e.g., climate and terrain) as spectral and environmental indicators, respectively. A total of 201 topsoil samples (0–20 cm) from the Northeastern Black Soil Region of China were also used. Then, the relationships between the two soil properties and indicators were analyzed. The indicators that showed significant correlation with SOC or soil pH were involved in the subsequent models. Finally, the SOC and soil pH prediction models were constructed by using a stepwise regression model. The results showed that the visible and shortwave infrared bands, along with the thermal infrared band, had strong correlations with the two soil properties. Environmental factors such as precipitation, temperature, and elevation all had an impact on the distribution of SOC and soil pH. The SOC and soil pH prediction models had R2 values of 0.66 and 0.73, root mean square errors of 0.21 and 0.58, and residual prediction deviations of 1.46 and 1.53, respectively, indicating reliable precision and average prediction abilities. This approach to estimating SOC and soil pH can contribute to improving our understanding and the modeling of soil processes at a large scale and in areas with relatively complex landscapes.
Janus Magnetic‐Plasmonic Nanoparticles for Magnetically Guided and Thermally Activated Cancer Therapy
Authors: Espinosa Ana , Reguera Javier , Curcio Alberto , Muñoz‐Noval Álvaro , Kuttner Christian , Van de Walle Aurore , Liz‐Marzán Luis M. , Wilhelm Claire 
Published: February 2020

AbstractProgress of thermal tumor therapies and their translation into clinical practice are limited by insufficient nanoparticle concentration to release therapeutic heating at the tumor site after systemic administration. Herein, the use of Janus magneto‐plasmonic nanoparticles, made of gold nanostars and iron oxide nanospheres, as efficient therapeutic nanoheaters whose on‐site delivery can be improved by magnetic targeting, is proposed. Single and combined magneto‐ and photo‐thermal heating properties of Janus nanoparticles render them as compelling heating elements, depending on the nanoparticle dose, magnetic lobe size, and milieu conditions. In cancer cells, a much more effective effect is observed for photothermia compared to magnetic hyperthermia, while combination of the two modalities into a magneto‐photothermal treatment results in a synergistic cytotoxic effect in vitro. The high potential of the Janus nanoparticles for magnetic guiding confirms them to be excellent nanostructures for in vivo magnetically enhanced photothermal therapy, leading to efficient tumor growth inhibition.
Bioprinting of Multiscaled Hepatic Lobules within a Highly Vascularized Construct
Authors: Kang Donggu , Hong Gyusik , An Seongmin , Jang Ilho , Yun Won‐Soo , Shim Jin‐Hyung , Jin Songwan 
Published: February 2020

AbstractHighly vascularized complex liver tissue is generally divided into lobes, lobules, hepatocytes, and sinusoids, which can be viewed under different types of lens from the micro‐ to macro‐scale. To engineer multiscaled heterogeneous tissues, a sophisticated and rapid tissue engineering approach is required, such as advanced 3D bioprinting. In this study, a preset extrusion bioprinting technique, which can create heterogeneous, multicellular, and multimaterial structures simultaneously, is utilized for creating a hepatic lobule (≈1 mm) array. The fabricated hepatic lobules include hepatic cells, endothelial cells, and a lumen. The endothelial cells surround the hepatic cells, the exterior of the lobules, the lumen, and finally, become interconnected with each other. Compared to hepatic cell/endothelial cell mixtures, the fabricated hepatic lobule shows higher albumin secretion, urea production, and albumin, MRP2, and CD31 protein levels, as well as, cytochrome P450 enzyme activity. It is found that each cell type with spatial cell patterning in bioink accelerates cellular organization, which could preserve structural integrity and improve cellular functions. In conclusion, preset extruded hepatic lobules within a highly vascularized construct are successfully constructed, enabling both micro‐ and macro‐scale tissue fabrication, which can support the creation of large 3D tissue constructs for multiscale tissue engineering.
Formation of BNC Coordination to Stabilize the Exposed Active Nitrogen Atoms in g‐C3N4 for Dramatically Enhanced Photocatalytic Ammonia Synthesis Performance
Authors: Wang Weikang , Zhou Hongjian , Liu Yanyan , Zhang Shengbo , Zhang Yunxia , Wang Guozhong , Zhang Haimin , Zhao Huijun 
Published: February 2020

AbstractIt is an important issue that exposed active nitrogen atoms (e.g., edge or amino N atoms) in graphitic carbon nitride (g‐C3N4) could participate in ammonia (NH3) synthesis during the photocatalytic nitrogen reduction reaction (NRR). Herein, the experimental results in this work demonstrate that the exposed active N atoms in g‐C3N4 nanosheets can indeed be hydrogenated and contribute to NH3 synthesis during the visible‐light photocatalytic NRR. However, these exposed N atoms can be firmly stabilized through forming BNC coordination by means of B‐doping in g‐C3N4 nanosheets (BCN) with a B‐doping content of 13.8 wt%. Moreover, the formed BNC coordination in g‐C3N4 not only effectively enhances the visible‐light harvesting and suppresses the recombination of photogenerated carriers in g‐C3N4, but also acts as the catalytic active site for N2 adsorption, activation, and hydrogenation. Consequently, the as‐synthesized BCN exhibits high visible‐light‐driven photocatalytic NRR activity, affording an NH3 yield rate of 313.9 µmol g−1 h−1, nearly 10 times of that for pristine g‐C3N4. This work would be helpful for designing and developing high‐efficiency metal‐free NRR catalysts for visible‐light‐driven photocatalytic NH3 synthesis.
The challenge of Chinese state‐affiliated multinationals in benefiting from foreign subsidiary knowledge transfer: A criticism of light‐touch integration
Authors: Su Cong , Kong Lingshuang 
Published: February 2020

AbstractAcknowledging the sharp growth of Chinese state‐affiliated multinationals and their strategic asset‐seeking investments abroad, this study investigates the effects of headquarters' home‐country political ties on the multinational‐wide benefits gained from subsidiary knowledge transfer in Chinese multinationals. It also looks at how these effects are mediated by organizational distance and social integration between headquarters and subsidiary. Based on a survey of 177 subsidiaries of 99 Chinese multinationals, we find that headquarters' political ties trigger organizational distance and hinder social integration between headquarters and foreign subsidiaries and these, in turn, hamper the potential benefits that Chinese multinationals derive from subsidiary knowledge transfer. This study identifies new challenges related to political ties and light‐touch integration in gaining benefits from subsidiary knowledge transfer.
Building Robustness into Translational Research
Authors: Erdogan Betül R. , Michel Martin C. 
Published: February 2020

AbstractNonclinical studies form the basis for the decision whether to take a therapeutic candidate into the clinic. These studies need to exhibit translational robustness for both ethical and economic reasons. Key findings confirmed in multiple species have a greater chance to also occur in humans. Given the heterogeneity of patient populations, preclinical studies or at least programs comprising multiple studies need to reflect such heterogeneity, e.g., regarding strains, sex, age, and comorbidities of experimental animals. However, introducing such heterogeneity requires larger studies/programs to maintain statistical power in the face of greater variability. In addition to classic sources of bias, e.g., related to lack of randomization and concealment, translational studies face specific sources of potential bias such as that introduced by a model that may not reflect the full spectrum of underlying pathophysiology in patients, that defined by timing of treatment, or that implied in dosing decisions and interspecies differences in pharmacokinetic profiles. The balance of all these factors needs to be considered carefully for each study and program.
Internal reduction method for computing Feynman integrals
Authors: Papadopoulos Costas G. , Wever Christopher 
Published: February 2020

AbstractA new approach to compute Feynman Integrals is presented. It relies on an integral representation of a given Feynman Integral in terms of simpler ones. Using this approach, we present, for the first time, results for a certain family of non-planar five-point two-loop Master Integrals with one external off-shell particle, relevant for instance forH+ 2 jets production at the LHC, in both Euclidean and physical kinematical regions.