bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interpretable machine learning for stability and electronic structure prediction of Janus III–VI van der Waals heterostructures
Authors: Shi Yudong , Zhang Yinggan , Wen Jiansen , Cui Zhou , Chen Jianhui , Huang Xiaochun , Wen Cuilian , Sa Baisheng , Sun Zhimei 
Published: December 2024

AbstractMachine learning (ML) techniques have made enormous progress in the field of materials science. However, many conventional ML algorithms operate as “black‐boxes”, lacking transparency in revealing explicit relationships between material features and target properties. To address this, the development of interpretable ML models is essential to drive further advancements in AI‐driven materials discovery. In this study, we present an interpretable framework that combines traditional machine learning with symbolic regression, using Janus III–VI vdW heterostructures as a case study. This approach enables fast and accurate predictions of stability and electronic structure. Our results demonstrate that the prediction accuracy using the classification model for stability, based on formation energy, reaches 0.960. On the other hand, the R2, MAE, and RMSE value using the regression model for electronic structure prediction, based on band gap, achieves 0.927, 0.113, and 0.141 on the testing set, respectively. Additionally, we identify a universal interpretable descriptor comprising five simple parameters that reveals the underlying physical relationships between the candidate heterostructures and their band gaps. This descriptor not only delivers high accuracy in band gap prediction but also provides explicit physical insight into the material properties.
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design
Authors: Corrêa Veríssimo Gabriel , Salgado Ferreira Rafaela , Gonçalves Maltarollo Vinícius 
Published: December 2024

AbstractVirtual screening (VS) in drug design employs computational methodologies to systematically rank molecules from a virtual compound library based on predicted features related to their biological activities or chemical properties. The recent expansion in commercially accessible compound libraries and the advancements in artificial intelligence (AI) and computational power – including enhanced central processing units (CPUs), graphics processing units (GPUs), high‐performance computing (HPC), and cloud computing – have significantly expanded our capacity to screen libraries containing over 109 molecules. Herein, we review the concept of ultra‐large virtual screening (ULVS), focusing on the various algorithms and methodologies employed for virtual screening at this scale. In this context, we present the software utilized, applications, and results of different approaches, such as brute force docking, reaction‐based docking approaches, machine learning (ML) strategies applied to docking or other VS methods, and similarity/pharmacophore search‐based techniques. These examples represent a paradigm shift in the drug discovery process, demonstrating not only the feasibility of billion‐scale compound screening but also their potential to identify hit candidates and increase the structural diversity of novel compounds with biological activities.
A Polynomial Time Solvable Capacitated Arc Routing Problem on Regular Grid Graphs
Authors: Wan Qian , Ernst Andreas T. , García‐Flores Rodolfo , Bowly Simon , Kilby Philip 
Published: December 2024

ABSTRACTThe general Capacitated Arc Routing Problem (CARP) is a well‐known optimization problem where a set of edges must be visited by a fleet of vehicles. It is known to be NP‐hard, meaning that it cannot in general be solved efficiently (unless ). This article introduces a polynomial‐time solvable special case of the CARP on regular grid graphs that arises in a practical application for routing of agrochemical‐spraying vehicles. Regular grid graphs are divided into two categories, single‐layer and multi‐layer. By utilizing mathematical insights, we are able to obtain optimal solutions and generate path patterns for both categories of grid graphs. Several theorems are presented to demonstrate the characteristics of the solution patterns under various conditions. These findings allow arbitrarily large‐scale problems of this type to be solved efficiently. It is also hoped that a deeper understanding of the regular grid graph case may form the basis for future research on approximation methods for irregular grid graphs.
A fast hybrid 1D inversion approach for ground conductivity data
Authors: Christensen Niels Bøie , Jacobsen Bo Holm 
Published: December 2024

AbstractThis paper presents a fast hybrid inversion procedure for ground conductivity data. The frequency domain data from these instruments are close to obeying the low‐frequency approximation, however, not infrequently need to be treated in the QuasiStatic approximation with full induction. In this paper, we suggest a hybrid inversion approach consisting of three steps: the first one is an inversion in the low‐frequency approximation to assess the overall conductivity regime; followed by an inversion step in the Born approximation with a non‐zero half‐space reference model; the final inversion step is an accurate inversion in the QuasiStatic approximation. The first step is fully linear, while the next approach is a linearization of the first step of a full iterative inversion. The final inversion step uses full‐accuracy forward responses and approximate derivatives.This hybrid inversion approach is very fast and covers all the needs of inversion of this type of data, from an almost instantaneous online/in‐field assessment of a set of measurements that offers a basis for making in‐field decisions, to an accurate inversion that produces final inversion models.
Sexual Satisfaction and Associated Factors Among Older Cancer Survivors
Authors: Lee Haerim , Higgins Melinda K. , Song Mi‐Kyung 
Published: December 2024

ABSTRACTAs little is known about sexual satisfaction among older (≥ 65 years) cancer survivors, this study examined sexual satisfaction defined as physical pleasure and emotional satisfaction in sexual relationships, including associated factors. This secondary analysis of the National Social Life, Health, and Aging Project round 3 data set included 173 partnered older cancer survivors. The data included ratings of physical pleasure, emotional satisfaction, importance of sexual activity, mental and physical health, and scores of sexual function (the presence of problems; if any, the extent of related bother) and social support and strain from partners. The sample's mean age was 74.30 years (SD = 6.36). Most were male (n = 120, 69.36%) and White (n = 139, 80.35%). Older adults reported they were “very” satisfied with sexual relationships both physically and emotionally: mean (SD) = 2.88 (1.01) and 3.18 (0.77), respectively. Seventy (40.46%) had problems with sexual function that were bothersome. Adjusted linear regression models showed physical pleasure was associated with perceived physical health (β = 0.22) and social support (β = 0.19); and emotional satisfaction was associated with social support (β = 0.39) and strain from partners (β = −0.23). Sexual function was not associated with sexual satisfaction. In conclusion, perceived health and social factors may be more influential than sexual function in older cancer survivors' sexual satisfaction, but future research is warranted to confirm these relationships. A focus on relational aspects of sexual health may provide a broader array of options to improve older cancer survivors' sexual satisfaction.
Residential Area Characteristics Are Associated With Asthma Burden in Children
Authors: Erkkola Riku , Gonzales‐Inca Carlos , Vahtera Jussi , Bergroth Eija , Korppi Matti , Camargo Carlos A. , Jartti Tuomas 
Published: December 2024

ABSTRACTBackgroundWheezing illnesses, especially those triggered by rhinovirus infection, cause a major disease burden, and they often precede asthma. Environmental exposures are known to affect recurrence of wheezing. We investigated the relations of population density, greenness (forested areas), and socioeconomic factors of the living surroundings to the burden of asthma in children with prior bronchiolitis.MethodsThree hundred and ninety‐four children, aged 0–24 months, with doctor‐diagnosed bronchiolitis were enrolled in the MARC‐30 Finland study. We assessed the children's early‐life exposures to greenness and socioeconomic factors using time‐series of Corine Land Cover data and Statistics Finland's grid data. We compared the living surroundings data to the prescription drug purchases and special asthma reimbursement benefits until the age 8 years; asthma data were from the Social Insurance Institution of Finland.ResultsChildren living in sparsely populated areas had lighter asthma disease burden than children living in densely populated ones, with burden measured in median bronchodilator (50DDD [defined daily dose] vs. 104DDD, p = 0.02) and inhaled corticosteroid (0DDD vs. 123DDD, p = 0.04) purchases. In the subgroup of children with rhinovirus‐induced bronchiolitis, children living in more forested areas developed asthma 10 months later than those with less forested areas (p = 0.04). Neighborhood socioeconomic characteristics were not associated with differences in asthma burden.ConclusionsSparsely populated areas and forested environments seem to have a beneficial association with children's respiratory health. These findings warrant further studies on the protective health effects of greenness and the type of biodiversity around homes.
The Effectiveness of Telemedicine in Hypertension Management of Adults in Rural Communities: A Systematic Review and Meta‐Analysis
Authors: Dones Valentin , Velasquez Abigail Anne G. , Dacuya Maureen G. , Ignacio Kirsten Ermengild T. , Cavite Ella Teresa M. , Ibuna Ronan S. , Rimando Christian Rey D. 
Published: December 2024

ABSTRACTBackgroundTelemedicine has emerged as an effective approach for managing hypertension, particularly in rural areas where healthcare access is limited. This review evaluates telemedicine's role in providing essential remote healthcare services for hypertension management.ObjectiveWe determined the effectiveness of telemedicine versus the usual care in hypertension management among adults living in rural settings.MethodsWe conducted a systematic review of randomized controlled trials (RCTs) focusing on adults aged 18 and older with hypertension (blood pressure ≥ 140/90 mmHg) using telehealth services in rural or community‐based settings. We searched nine databases, including PubMed, ScienceDirect, and ProQuest, up to April 2024, without restrictions on language or publication year, focusing only on human subjects. Five pairs of reviewers independently screened and selected studies using predefined eligibility criteria. Methodological quality was assessed using the Revised Cochrane Collaboration Risk of Bias tool, and data synthesis was performed using a random‐effects model due to study heterogeneity. Evidence quality was evaluated using the GRADE approach.ResultsNine randomized trials were included. Pooled data showed no clinically significant differences between telehealth and control groups in improving systolic blood pressure (SBP), diastolic blood pressure (DBP), and their changes over time. The mean difference (MD) of SBP in five trials was 0.78 mmHg lower (95% CI: 2.49 lower to 0.94 higher), and the SBP change showed a mean reduction of 2.29 mmHg (95% CI: 4.76 lower to 0.19 higher). DBP in five trials had a mean increase of 0.46 mmHg (95% CI: 0.73 lower to 1.64 higher), and DBP change in six trials showed a mean decrease of 0.83 mmHg (95% CI: 2.34 lower to 0.68 higher). Additionally, telehealth showed varying impacts on BMI and HbA1c levels, with one study reporting a higher BMI increase in the intervention group, while two other studies indicated that mobile health improved HbA1c levels and controlled blood pressure as effectively as standard care.LimitationsStudy heterogeneity, selection, and performance biases, as well as varying healthcare contexts, limited the generalizability of findings.ConclusionTelemedicine is as effective as usual care in managing hypertension among adults in rural settings, providing a viable solution for improving healthcare access in these areas. Future research should address biases and explore long‐term impacts to optimize telemedicine's effectiveness in diverse populations.
Phototactic behavior and oviposition of seven species of Phytoseiidae (Acari: Mesostigmata)
Authors: Liu Zhenguo , Zhang Keshi , Zhang Zhi‐Qiang 
Published: December 2024

AbstractBACKGROUNDPhototactic behavior and oviposition site selection in phytoseiid predators are crucial for understanding their ecological interactions and optimizing their use in agricultural pest management. This study investigated the phototactic responses and oviposition preferences of seven phytoseiid species of proven or potential importance in biocontrol: Amblydromalus limonicus (Garman & McGregor), Amblyseius herbicolus (Chant), Amblyseius lentiginosus Denmark and Schicha, Neoseiulus barkeri Hughes, Neoseiulus cucumeris (Oudemans), Neoseiulus womersleyi (Schicha), and Phytoseiulus persimilis Athias‐Henriot. We hypothesized that these phytoseiid predators use light as a cue, with their phototactic behavior aligning with their respective lifestyles.RESULTSBy presenting adults of these species with two choices (i.e. light and dark) in acrylic arenas, we found that P. persimilis exhibited a significant preference for light. In contrast, other species showed no phototactic preference. The phototactic preferences were similar between genders of all six sexually reproducing species tested in this study. Furthermore, the oviposition site preferences varied significantly among species. Gravid females of As. herbicolus, N. cucumeris, N. womersleyi, and P. persimilis preferred dark sites for egg laying, whereas Ad. limonicus and As. lentiginosus showed no light preference, and N. barkeri preferred light for oviposition.CONCLUSIONThis study highlights the importance of light as an ecological factor influencing phytoseiid behavior and suggests that phototactic and oviposition preferences are adaptations to specific environmental niches. These findings have practical implications for enhancing the effectiveness of phytoseiids in pest management. Further research should investigate the mechanisms driving phototactic responses and light perception in these phytoseiid predators. © 2024 Society of Chemical Industry.
Burnout Among Labor and Birth Providers in Northern Tanzania: A Mixed‐Methods Study
Authors: Marchand Virginie , Watt Melissa H. , Minja Linda M. , Barabara Mariam L. , Hanson Olivia R. , Mlay Janeth , Stephens Maya J. , Mmbaga Blandina T. , Cohen Susanna R. 
Published: December 2024

ABSTRACTBackgroundBurnout, characterized by emotional exhaustion, depersonalization, and a diminished sense of accomplishment, is a serious problem among healthcare workers. Burnout negatively impacts provider well‐being, patient outcomes, and healthcare systems globally and is especially worrisome in settings with shortages of healthcare workers and resources.MethodsThis study explores the experience of burnout among labor and delivery (L&D) providers in Tanzania, using three data sources. A structured assessment of burnout was collected at four timepoints from a sample of 60 L&D providers in 6 clinics. The same providers participated in an interactive group activity from which we drew observational prevalence data. Finally, we conducted in‐depth interviews (IDIs) with 15 providers to further explore their experience of burnout.ResultsPrior to any introduction to the concept, 18% of respondents met criteria for burnout. Immediately after a discussion and activity on burnout, 62% of providers met criteria. One and 3 months later, 29% and 33% of providers met criteria, respectively. In IDIs, participants saw the lack of understanding of burnout as the cause for low baseline rates and attributed the subsequent decrease in burnout to newly acquired coping strategies. The activity helped them realize they were not alone in their experience of burnout. High patient load, low staffing, limited resources, and low pay emerged as contributing factors.ConclusionA lack of exposure to the concept of burnout leads to providers being unaware of the issue as a collective burden. Therefore, burnout remains rarely discussed and not addressed, thus continuing to impact provider and patient health.
Organic Phosphonium Side‐Chain Engineering in Metal Halide Glassy Scintillators for Enhanced X‐Ray Dynamic Imaging
Authors: Qiu Qiangwen , Zhang Guozhen , Chen Jingru , Di Yiming , Wu Liang , Chen Hongming , Chen Shan‐Ci , Lin Mei‐Jin 
Published: December 2024

AbstractX‐ray imaging utilizing organic–inorganic hybrid metal halide (OIHMH) glassy scintillators has garnered significant attention. But their inferior radioluminescence makes achieving rapid image acquisition difficult, posing a persistent challenge for dynamic imaging. Herein, organic phosphonium halide side‐chain engineering is proposed, introducing bulky aromatic rings at the alkyl chain ends, to improve the radioluminescence of OIHMHs. For Mn(II)‐based OIHMHs, the (BUP)2MnCl4 (BUP = butyltriphenylphosphonium) powder has a low relative light yield (5400 photons MeV−1). After introducing a benzyl group, this value of (BnO‐MTP)2MnCl4 (BnO‐MTP = (benzyloxy)methyl) triphenylphonium) powder boosts to 60 000 photons MeV−1. The introduction of benzyl group can restrict molecular non‐radiative vibrations, increase exciton binding energy, enhance electron‐phonon coupling, and reduce self‐absorption, thus significantly improving exciton utilization and scintillation performance of (BnO‐MTP)2MnCl4. Besides, the transparent (BnO‐MTP)2MnCl4 glass has a low melting point (167 °C) and high relative light yield (26 000 photons MeV−1). When applied to X‐ray imaging, it can achieve static imaging with a spatial‐resolution of up to 24.6 lp mm−1 and clear dynamic imaging under X‐ray irradiation. Furthermore, this strategy also applies to Sb(III)‐based OIHMHs with self‐trapped exciton emissions, where (BnO‐MTP)2SbCl5 exhibits superior scintillation performance compared to (BUP)2SbCl5, demonstrating its broad applicability in constructing high‐performance OIHMH glassy scintillators.
Ultralow Lattice Thermal Conductivity and High ZT Beyond 1 Realized in Bi2S3 Nanocomposites via Bottom‐Up Structure Design
Authors: Yang Ze‐Yuan , Zhong Tian‐Yu , Zhang Yi‐Xin , Feng Jing , Ge Zhen‐Hua 
Published: December 2024

AbstractBismuth sulfides (Bi2S3), an n‐type thermoelectric material, in expensive, and environmentally friendly. However, it has poor electrical conductivity due to its low electron concentration, and its thermoelectric properties need improvement. By adjusting the properties of microstructural units and then designing and preparing bulk materials, the transport properties are modulated to optimize thermoelectric properties. The textured structure and metal Bi dispersed in grain boundaries improved the carrier mobility, the Cl dopingimproved carrier concentration. The textured structure and metalBi dispersed in grain boundaries improved the carrier mobility, the Cl dopingimproved carrier concentration. The Bi2S3‐Cl samples reduce using N2H4·H2O for 5 min at 673 K have a peak power factor (PF) reaching 676.6 µWm−1K−2, more than 6 times that of pristine Bi2S3. Furthermore, the point defects, dislocations, and the micropores caused by a part of Bivolatilization contribute to the strong phonon scattering, resulting in a low lattice thermal conductivity of 0.28 Wm−1K−1 at 623K. Due to the synergistically optimized electrical and thermal transport properties, the values of the maximum thermoelectric figure of merit (ZTmax) and the average thermoelectric figure of merit (ZTave) for the Bi2S3‐Cl samples reduce using N2H4·H2O for 5 min are 1.01 at ≈673 K and 0.63 (323–673 K), respectively. This study demonstrates that bottom‐up structure design can effectively strategize the improvement of thermoelectric performance.
Variation in resource use and potential competition for Walleye across seasons and habitats
Authors: Allex Lauren , Cutler Logan , Pfaff Peter , Blackwell Brian G. , Coulter Alison A. 
Published: December 2024

Abstract

Objective
We quantified seasonal changes in resource overlap among Walleye Sander vitreus, Smallmouth Bass Micropterus dolomieu, and Northern Pike Esox lucius in a glacial lake (Lake Kampeska, South Dakota) to evaluate potential competition. To determine whether habitat use might contribute to potential reduced competition for Walleye, we also compared resource use of Walleye in the lake to that of Walleye in a connected wetland.

Methods
We sampled our target species by using electrofishing and gill netting. We identified stomach contents to examine diet similarities, and we used Layman metrics and Bayesian ellipses to compare isotopic resource niches.

Result
Walleye had the greatest resource overlap with Smallmouth Bass, but overlap varied as diets changed seasonally. Multiple species exploited Yellow Perch Perca flavescens and White Bass Morone chrysops as prey, but only Walleye consumed bullheads Ameiurus spp. Walleye from the wetland had a distinct isotopic signature and broader isotopic niche, indicating a wetland resource signature.

Conclusion
Habitat diversity and connectivity in freshwater systems can limit the potential for intra- and interspecific competition while also increasing resilience to environmental change.
Stratification mitigates population-level effects of warmwater catch and release of Muskellunge in a southern reservoir
Authors: Hartman Kyle J. , Bauerlien Cory J. , Jenkins Peter I. , Crane Derek P. , Hansbarger Jeff 
Published: December 2024

Abstract

Objective
Muskellunge Esox masquinongy anglers and biologists have expressed concern about catch-and-release (C&R) mortality during summer months, especially in the southern portion of the species' range. Our objective was to quantify C&R mortality for Muskellunge in a southern reservoir.

Methods
We conducted a radiotelemetry study in Stonewall Jackson Lake, West Virginia, a reservoir in the southern portion of the Muskellunge's distribution that supports a popular trophy fishery. We estimated C&R and total mortality using radio-tagged fish and evaluated changes to size structure under simulated warmwater season closures.

Result
All mortalities of tagged fish occurred during the warmwater period, when surface water temperatures tended to exceed 25°C (i.e., June–August), regardless of whether fish were angled (3 of 27; 11.1%) or not (3 of 65; 4.6%). Simulated season closures yielded only small increases in the numbers of fish reaching preferred (≥1020-mm), memorable (≥1140-mm), and trophy (≥1270-mm) sizes across all simulations. Low mortality was likely due to the presence of ample thermal refuge availability within a well-defined thermocline in Stonewall Jackson Lake.

Conclusion
Although we observed greater survival of Muskellunge angled during the warmwater period than has been reported in previous work, their catchability was also greater, which may contribute to greater total mortality in high-use systems. Therefore, managers should consider the trade-offs between survival and catchability as functions of thermal refuge availability when developing Muskellunge management plans.