bluuebunny/crossref_metadata_2025_split huggingface dataset:
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials
Authors: Yuan Xiaoze , Zhou Yuwei , Peng Qing , Yang Yong , Li Yongwang , Wen Xiaodong 
Published: January 2023

AbstractChemical-disordered materials have a wide range of applications whereas the determination of their structures or configurations is one of the most important and challenging problems. Traditional methods are extremely inefficient or intractable for large systems due to the notorious exponential-wall issue that the number of possible structures increase exponentially for N-body systems. Herein, we introduce an efficient approach to predict the thermodynamically stable structures of chemical-disordered materials via active-learning accompanied by first-principles calculations. Our method, named LAsou, can efficiently compress the sampling space and dramatically reduce the computational cost. Three distinct and typical finite-size systems are investigated, including the anion-disordered BaSc(OxF1−x)3 (x = 0.667), the cation-disordered Ca1−xMnxCO3 (x = 0.25) with larger size and the defect-disordered ε-FeCx (x = 0.5) with larger space. The commonly used enumeration method requires to explicitly calculate 2664, 1033, and 10496 configurations, respectively, while the LAsou method just needs to explicitly calculate about 15, 20, and 10 configurations, respectively. Besides the finite-size system, our LAsou method is ready for quasi-infinite size systems empowering materials design.
Systems level analysis of sex-dependent gene expression changes in Parkinson’s disease
Authors: Tranchevent Léon-Charles , Halder Rashi , Glaab Enrico 
Published: January 2023

AbstractParkinson’s disease (PD) is a heterogeneous disorder, and among the factors which influence the symptom profile, biological sex has been reported to play a significant role. While males have a higher age-adjusted disease incidence and are more frequently affected by muscle rigidity, females present more often with disabling tremors. The molecular mechanisms involved in these differences are still largely unknown, and an improved understanding of the relevant factors may open new avenues for pharmacological disease modification. To help address this challenge, we conducted a meta-analysis of disease-associated molecular sex differences in brain transcriptomics data from case/control studies. Both sex-specific (alteration in only one sex) and sex-dimorphic changes (changes in both sexes, but with opposite direction) were identified. Using further systems level pathway and network analyses, coordinated sex-related alterations were studied. These analyses revealed significant disease-associated sex differences in mitochondrial pathways and highlight specific regulatory factors whose activity changes can explain downstream network alterations, propagated through gene regulatory cascades. Single-cell expression data analyses confirmed the main pathway-level changes observed in bulk transcriptomics data. Overall, our analyses revealed significant sex disparities in PD-associated transcriptomic changes, resulting in coordinated modulations of molecular processes. Among the regulatory factors involved, NR4A2 has already been reported to harbor rare mutations in familial PD and its pharmacological activation confers neuroprotective effects in toxin-induced models of Parkinsonism. Our observations suggest that NR4A2 may warrant further research as a potential adjuvant therapeutic target to address a subset of pathological molecular features of PD that display sex-associated profiles.
A randomized clinical trial of mindfulness meditation versus exercise in Parkinson’s disease during social unrest
Authors: Kwok Jojo Yan Yan , Choi Edmond Pui Hang , Wong Janet Yuen Ha , Lok Kris Yuet Wan , Ho Mu-Hsing , Fong Daniel Yee Tak , Kwan Jackie Cheuk Yin , Pang Shirley Yin Yu , Auyeung Man 
Published: January 2023

AbstractClinical practice guidelines support resilience training and exercise for patients with Parkinson’s disease (PD). This assessor-blinded, randomized clinical trial aimed to compare the effects of a modified mindfulness meditation program versus stretching and resistance training exercise (SRTE) in patients with mild-to-moderate PD. A total of 126 potential participants were enrolled via convenience sampling, of which 68 eligible participants were randomized 1:1 to receive eight weekly 90-min sessions of mindfulness meditation or SRTE. Compared to the SRTE group, generalized estimating equation analyses revealed that the mindfulness group had significantly better improvement in outcomes, particularly for improving depressive symptoms (d, −1.66; 95% CI, −3.31 to −0.02) at week 8 and maintaining emotional non-reactivity at week 20 (d, 2.08; 95% CI, 0.59 to 3.56). Both groups demonstrated significant immediate, small-moderate effects on cognition (effect size [d] = 0.36–0.37, p = 0.006–0.011). Compared with the SRTE, mindfulness meditation appeared to be a feasible and promising strategy for managing depressive symptoms and maintaining emotional stability, with comparable benefits on cognitive performance. To combat the psychospiritual and cognitive sequelae of social unrest and COVID-19 pandemic, the integration of mindfulness training into motor-oriented PD rehabilitation protocols is recommended to strengthen the resilience and minimize the psycho-cognitive comorbidities among patients with mild-to-moderate PD.Trial Registration: HKU Clinical Trials Registry identifier: HKUCTR-2681.
Understanding the feasibility and environmental effectiveness of a pilot postal inhaler recovery and recycling scheme
Authors: Murphy Anna , Howlett David , Gowson Aaron , Lewis Harriet 
Published: January 2023

AbstractAll inhalers have an environmental impact; the majority are not recycled, with many disposed of inappropriately through domestic waste. To assess the feasibility of a method for recovering and recycling inhalers, Chiesi Limited (Chiesi) set up and funded ‘Take AIR (Action for Inhaler Recycling)’, a 12-month pilot postal scheme facilitated by community pharmacies across Leicester, Leicestershire, and Rutland, and hospitals in Leicestershire. All inhalers were accepted in the scheme. The recovered pressurised metered-dose inhalers (pMDIs) were dismantled and component parts recycled where possible; the remaining propellant gas was extracted for reuse in refrigeration and air conditioning industries. Other inhaler types were incinerated in an ‘energy-from-waste’ facility. From February 2021 to February 2022, 20,049 inhalers were returned; most (77%) were pMDIs. So far, Take AIR has saved the equivalent of an estimated 119.3 tonnes of carbon dioxide emissions from entering the atmosphere. Our experience demonstrates the feasibility and effectiveness of a postal inhaler recovery and recycling scheme, which could be used as a foundation to build future initiatives.
A large scale 16S ribosomal RNA gene amplicon dataset of hand, foot and mouth patients and healthy individuals
Authors: Guo Xiaoying , Yan Min , Huang Dongyi , Chen Siyi , Zhang Dantao , Li Zhifeng , Yang Xingfen , Wu Wei 
Published: January 2023

AbstractThere is evidence linking hand, foot and mouth disease (HFMD) to gut microbiota dysbiosis, and this relationship was corroborated in a large HFMD patient population in our previous study. Here, we present a bacterial 16S rRNA gene dataset from faecal samples of 713 individuals (254 HFMD patients, 459 healthy controls) aged 2 to 7 years residing in Heyuan and Jiangmen counties, Guangdong Province, southern China. Microbiome analysis indicated a significant increase in genus Prevotella, Cetobacterium, and Megamonas was observed in patients with HFMD, whereas a large increase in genus Bacteroides, Ruminococcus, and Faecalibacterium were seen in the control group. We also share the bioinformatic analytical pipeline for this analysis, from data preprocessing to data filtering and amplicon sequence variant (ASV) table generation. We expect that the dataset will be reprocessed, evaluated and fully analysed with various analysis methods to further elucidate the role of the gut microbiota in HFMD development.
Vitamin D level, pain severity and quality of life among hemodialysis patients: a cross-sectional study
Authors: Ishtawi Shaima , Jomaa Dana , Nizar Aisha , Abdalla Mazen , Hamdan Zakaria , Nazzal Zaher 
Published: January 2023

AbstractThis cross-sectional study aims to find the prevalence of chronic pain and its correlation with the quality of life and vitamin D levels among hemodialysis patients in Palestine. We used the brief pain inventory, the medical outcomes study 36-item short-form health survey, and Serum 25-hydroxyvitamin D to assess chronic pain, quality of life, and vitamin D levels, respectively. The study included 200 patients, 38.1% (95% confidence interval 31.3–45.4%) of whom had chronic pain, and 77.7% (95% confidence interval 71.0–83.4%) had deficient Vitamin D levels. Quality of life scores were generally low, with the lowest in role emotional and physical functioning. Sex, comorbidities, and vitamin D level significantly correlate with pain severity. Employment, number of comorbidities, pain severity, and albumin level are significantly associated with the Physical component of quality of life. On the other hand, employment and pain severity are significantly related to the mental component of quality of life. In conclusion, low vitamin D levels, chronic pain, and low quality of life scores are common among hemodialysis patients. In addition, vitamin D is negatively correlated with pain severity. Therefore, healthcare workers should assess and manage hemodialysis patients' chronic pain to improve their quality of life and reduce suffering.
Comparative analysis of Australian climate change and COVID-19 vaccine audience segments shows climate skeptics can be vaccine enthusiasts
Authors: Richardson Lucy M. , Thaker Jagadish , Holmes David C. 
Published: January 2023

AbstractDenialism and the spreading of misinformation have occurred regarding both climate change and COVID-19, delaying uptake of urgent actions. Audience segmentation analysis identifies audience subgroups likely to have similar responses to messaging, and is a valuable tool for effective campaigns encouraging critical behaviors in both contexts. This study compared audience segmentations based on a representative sample of 1054 Australians. One segmentation was based on the ‘Global Warming’s Six Americas’ online SASSY tool. The second segmentation applied the Theory of Planned Behavior and found five distinct COVID-19 vaccine segments. Both studies showed those most concerned and those most skeptical in the climate change segmentation tended to be in more enthusiastic COVID-19 vaccine segments, while those in the center on climate change were more skeptical on COVID-19 vaccines. Differences identified relating to age, gender, and political views may be explained by a combination of the specific nature and histories of these issues. These findings have implications for effective communication on science and health issues across diverse disciplines.
Pharmacokinetics and bioequivalence evaluation of omeprazole and sodium bicarbonate dry suspensions in healthy Chinese volunteers
Authors: Zhang Rui , Guo Pengpeng , Zhou Jinping , Li Peixia , Wan Jing , Yang Chunxiao , Zhou Jiali , Liu Yani , Shi Shaojun 
Published: January 2023

AbstractOmeprazole and sodium bicarbonate dry suspension are effective treatments for acid-related disorders. This study compared the bioequivalence and safety of the two formulations of omeprazole and sodium bicarbonate powder and assessed how CYP2C19 gene polymorphisms affect pharmacokinetics (PK). A single-center, randomized, single-dose, 2-sequence and 2-period crossover method was performed in forty healthy Chinese subjects. Blood samples were collected after a single dose for PK (AUC0–∞, AUC0–t, and Cmax) analysis. The concentrations of Omeprazole in human plasma were determined by HPLC–MS/MS. Besides, the gene polymorphisms of CYP2C19 were assessed by Sanger sequencing. The geometric mean ratios (90% confidence interval) [GMR (95% CI)] of Test/Reference preparation for Cmax: 95.2% (88.48%, 102.43%), AUC0–t: 97.47% (94.4%, 101.02%), AUC0–∞: 97.68% (94.27%, 101.21%) were within the range of 80.00–125.00%. The non-parametric test showed no statistical difference in Tmax between the two groups (p > 0.05). All drugs were well tolerated, no severe adverse reactions occurred, and no significant differences in adverse events between the two drugs. For CYP2C19 gene polymorphisms, the results showed that of 40 subjects, 12 subjects were extensive metabolizers, 24 were intermediate metabolizers, and 4 were poor metabolizers, the frequency of metabolic genotypes were 30%, 60%, and 10%. And the allele distributions for CYP2C19 were *1, *2, and *3 at 60%, 38.75%, and 1.25%. Both the CYP2C19 alleles and metabolic genotypes were consistent with other studies in Chinese. The results of PK parameters showed that different genotypes of CYP2C19 lead to significant differences in t1/2, AUC0–t, AUC0–∞ and Cmax, but no significant differences in Tmax in each group. At the same time, we confirmed that the PK parameters of the test and reference had no differences between the males and females. This study has shown that the pharmacokinetic parameters of the two formulations are not significantly different, which showed bioequivalence and exemplary safety. CYP2C19 gene polymorphism significantly differed in the PK parameters of omeprazole sodium bicarbonate powder.
A new class of transformable kirigami metamaterials for reconfigurable electromagnetic systems
Authors: Yang Yunfang , Vallecchi Andrea , Shamonina Ekaterina , Stevens Christopher J. , You Zhong 
Published: January 2023

AbstractThe rapid development of radio frequency (RF) components requires smart multifunctional materials that can adapt their physical shapes and properties according to the environment. While most current reconfigurable systems provide limited flexibility with high manufacturing cost, this research proposes to harness the transformable properties of kirigami-inspired multistable mechanical metasurfaces that can repeatedly deform and lock into different configurations to realize a novel class of low-cost reconfigurable electromagnetic structures with a broad design space. The metasurfaces are formed by designing kinematic-based unit cells with metallised coating that can provide adjustable resonant electromagnetic (EM) properties while rotating with respect to each other. Tailoring the cut length and geometry parameters of the patterns, we demonstrate programming of the topologies and shapes of different configurations. The influence of critical parameters on the structural multistability is illustrated by means of both a simplified energy model and finite element simulations. As examples of the reconfigurable electromagnetic devices that can be realized, we report the development of a tuneable half-wave dipole and two frequency selective surface (FSS) designs featuring isotropic and anisotropic responses. While the kirigami dipole can be tuned by mechanically stretching its arms, the FSSs exhibit distinct transmittance and reflectance spectra in each of the kirigami patterns stable states. The functionality of these kirigami devices is validated both by full-wave EM simulations and experiments. The proposed transformable structures can be mechanically actuated to tune the EM response in frequency or induce anisotropies for wave propagation.
New strategy for silicon supply through fertigation in sugarcane integrating the pre-sprouted seedling phase and field cultivation
Authors: Silva José Lucas Farias da , Prado Renato de Mello , Alves Thayane Leonel , Lata-Tenesaca Luis Felipe , Soares Mariana Bomfim 
Published: January 2023

AbstractAdopting a Si supply strategy can amplify the sugarcane response. Thus, this study aimed to verify whether Si supply in the pre-sprouted seedling (PSS) formation phase would have an effect after field transplanting similar to Si supply only in the field phase (via foliar spraying or fertigation). Furthermore, this study aimed to verify whether Si supply in the PSS formation phase associated with Si fertigation after transplanting can potentiate or amplify Si benefits. Two experiments were conducted. In experiment I, pre-sprouted seedlings were grown in a nursery without Si (Control) and with Si. Experiment II was conducted in the field on Eutrustox soil with the following treatments: no Si supply (Control); Si supplied during the PSS formation phase; Si supplied through foliar spraying in the field; Si supplied through fertigation in the field; Si supplied in the PSS formation phase and during field development. Silicon used in both crop phases benefited sugarcane by increasing photosynthetic pigment content and the antioxidative defense system. The innovation of Si management to be supplied via fertigation integrated with both crop phases (PSS and in the field) optimizes the element’s use by increasing the crop's productivity and sustainability.
Irregular rupture process of the 2022 Taitung, Taiwan, earthquake sequence
Authors: Yagi Yuji , Okuwaki Ryo , Enescu Bogdan , Lu Junjie 
Published: January 2023

AbstractIn September 2022, two destructive earthquakes of moment magnitude (Mw) 6.6 (foreshock) and 7.1 (mainshock) occurred in Taitung County, south-eastern Taiwan. To understand their complex rupture processes, we analysed these earthquakes using the Potency Density Tensor Inversion method, which can stably estimate the rupture propagation process, including fault geometry, without overfitting the data. The analyses revealed that the major rupture of the foreshock propagated towards shallow depth, in a south–southwest direction, following an initial rupture that propagated towards the deeper part of the fault. The mainshock, with its epicentre on the north–northeast side of that of the foreshock, consists of two distinct episodes. During the first episode (0–10 s), the initial rupture propagated north–northeast, through a deep path, followed by the main rupture that propagated bilaterally in a north–northeast and south–southwest direction. The second rupture episode (10–16 s) started near the hypocentre of the mainshock, and the rupture propagated towards the shallow side of the fault. The results suggest that the stress concentration from both the foreshock and mainshock’s first rupture episode may have caused the second rupture episode in the high fracture surface energy area between the foreshock and the first rupture episode of the mainshock. The irregular rupture process of the foreshock and mainshock may reflect the heterogeneity of stress and structure in the source region.
Dynamic predictions of postoperative complications from explainable, uncertainty-aware, and multi-task deep neural networks
Authors: Shickel Benjamin , Loftus Tyler J. , Ruppert Matthew , Upchurch Gilbert R. , Ozrazgat-Baslanti Tezcan , Rashidi Parisa , Bihorac Azra 
Published: January 2023

AbstractAccurate prediction of postoperative complications can inform shared decisions regarding prognosis, preoperative risk-reduction, and postoperative resource use. We hypothesized that multi-task deep learning models would outperform conventional machine learning models in predicting postoperative complications, and that integrating high-resolution intraoperative physiological time series would result in more granular and personalized health representations that would improve prognostication compared to preoperative predictions. In a longitudinal cohort study of 56,242 patients undergoing 67,481 inpatient surgical procedures at a university medical center, we compared deep learning models with random forests and XGBoost for predicting nine common postoperative complications using preoperative, intraoperative, and perioperative patient data. Our study indicated several significant results across experimental settings that suggest the utility of deep learning for capturing more precise representations of patient health for augmented surgical decision support. Multi-task learning improved efficiency by reducing computational resources without compromising predictive performance. Integrated gradients interpretability mechanisms identified potentially modifiable risk factors for each complication. Monte Carlo dropout methods provided a quantitative measure of prediction uncertainty that has the potential to enhance clinical trust. Multi-task learning, interpretability mechanisms, and uncertainty metrics demonstrated potential to facilitate effective clinical implementation.
Allelochemical run-off from the invasive terrestrial plant Impatiens glandulifera decreases defensibility in Daphnia
Authors: Diller Jens Georg Peter , Hüftlein Frederic , Lücker Darleen , Feldhaar Heike , Laforsch Christian 
Published: January 2023

AbstractInvasive species are a major threat for native ecosystems and organisms living within. They are reducing the biodiversity in invaded ecosystems, by outcompeting native species with e. g. novel substances. Invasive terrestrial plants can release allelochemicals, thereby reducing biodiversity due to the suppression of growth of native plants in invaded habitats. Aside from negative effects on plants, allelochemicals can affect other organisms such as mycorrhiza fungi and invertebrates in terrestrial ecosystems. When invasive plants grow in riparian zones, it is very likely that terrestrial borne allelochemicals can leach into the aquatic ecosystem. There, the often highly reactive compounds may not only elicit toxic effects to aquatic organisms, but they may also interfere with biotic interactions. Here we show that the allelochemical 2-methoxy-1,4-naphthoquinone (2-MNQ), produced by the ubiquitously occurring invasive terrestrial plant Impatiens glandulifera, interferes with the ability of Daphnia to defend itself against predators with morphological defences. Daphnia magna and Daphnia longicephala responded with morphological defences induced by chemical cues released by their corresponding predators, Triops cancriformis or Notonecta sp. However, predator cues in combination with 2-MNQ led to a reduction in the morphological defensive traits, body- and tail-spine length, in D. magna. In D. longicephala all tested inducible defensive traits were not significantly affected by 2-MNQ but indicate similar patterns, highlighting the importance to study different species to assess the risks for aquatic ecosystems. Since it is essential for Daphnia to adapt defences to the current predation risk, a maladaptation in defensive traits when simultaneously exposed to allelochemicals released by I. glandulifera, may therefore have knock-on effects on population dynamics across multiple trophic levels, as Daphnia is a key species in lentic ecosystems.