bluuebunny/crossref_metadata_2025_split huggingface dataset:
Prospective changes in drinking during the COVID-19 pandemic among adults with unhealthy alcohol use
Authors: Palzes Vanessa A , Chi Felicia W , Satre Derek D , Kline-Simon Andrea H , Campbell Cynthia I , Weisner Constance , Sterling Stacy 
Published: September 2024

Abstract

Aims
This study examined differential changes in alcohol use during the COVID-19 pandemic among adults with unhealthy alcohol use.

Methods
Among 62 924 adults identified with unhealthy alcohol use in primary care prepandemic (1 January 2019 to 29 February 2020), changes in alcohol use during the pandemic (1 March 2020 to 30 June 2022) were examined using electronic health record data from Kaiser Permanente Northern California. Outcomes were changes in heavy drinking days in the past three months (HDDs) and overall consumption (drinks/week), including continuous and categorical measures. Differences in outcomes by sex, age, race/ethnicity, and alcohol use disorder (AUD) were examined.

Results
On average, drinking was reduced by 3.0 HDDs (in the past three months) (SD = 18.4) and 4.1 drinks/week (SD = 12.2), but women, certain age groups, White patients, and patients without AUD had smaller decreases than their counterparts. Overall, 9.1% increased, 34.4% maintained, and 56.5% decreased HDDs, and 20.2% increased, 19.8% maintained, and 60.1% decreased drinks/week. Women, patients aged ≥35 years, White patients, and patients with AUD had higher odds of increasing versus decreasing HDDs, and maintaining versus decreasing, compared to their counterparts. Patients aged 18–20 years, White patients, and patients without AUD had higher odds than their counterparts of increasing versus decreasing drinks/week. Women, patients aged 18–20 years, Asian/Pacific Islander, and Latino/Hispanic patients had higher odds of maintaining versus decreasing drinks/week.

Conclusions
While alcohol use decreased overall among this sample of primary care patients with unhealthy drinking prepandemic, certain subgroups were more likely to increase drinking, suggesting a greater risk of alcohol-related problems.
Concurrent Validity of Performance-Based Measures of Daily Functioning with Cognitive Measures and Informant Reported Everyday Functioning
Authors: Rahman Aneela , Schmitter-Edgecombe Maureen , Krishnan Anjali , Cunningham Reanne , Pare Nadia , Beadle Janelle , Warren David E , Rabin Laura 
Published: September 2024

Abstract

Objective
Despite the substantial need for reliable and valid assessment of functional ability in older adults, there is currently limited research on the emergence of early functional declines during prodromal dementia stages, such as subjective cognitive decline (SCD) and mild cognitive impairment (MCI). This study uses novel performance-based assessments to characterize subtle, yet clinically meaningful, changes in functional ability.

Method
A sample of 93 older adults classified as cognitively unimpaired (CU; n = 30, Mage = 73.57 ± 6.66), SCD (n = 34, Mage = 72.56 ± 6.43), or MCI (n = 29, Mage = 78.28 ± 7.55) underwent neuropsychological testing along with an informant-rated daily functional skills measure (Assessment of Functional Capacity Interview). Participants also completed the Night Out Task (NOT), an open-ended performance-based measure of functional assessment, and the Financial Capacity Instrument–Short Form (FCI-SF) that assesses financial skills.

Results
The MCI group performed worse on the NOT and FCI-SF relative to SCD and CU. NOT and FCI scores were associated with measures of global cognitive function, executive function, processing speed, language and memory, and FCI-SF overall score was correlated with informant-rated functional ability. The NOT and FCI-SF were also predictive of informant-reported daily functioning over and above traditional cognitive data and demographics.

Conclusions
Performance-based measures of IADL may allow for earlier detection of subtle functional changes that might not be adequately captured by traditional measures. The measurement of early functional changes is an important global outcome to evaluate the efficacy of interventions in dementia research.
RetroCaptioner: beyond attention in end-to-end retrosynthesis transformer via contrastively captioned learnable graph representation
Authors: Liu Xiaoyi , Ai Chengwei , Yang Hongpeng , Dong Ruihan , Tang Jijun , Zheng Shuangjia , Guo Fei 
Published: September 2024

Abstract

Motivation
Retrosynthesis identifies available precursor molecules for various and novel compounds. With the advancements and practicality of language models, Transformer-based models have increasingly been used to automate this process. However, many existing methods struggle to efficiently capture reaction transformation information, limiting the accuracy and applicability of their predictions.

Results
We introduce RetroCaptioner, an advanced end-to-end, Transformer-based framework featuring a Contrastive Reaction Center Captioner. This captioner guides the training of dual-view attention models using a contrastive learning approach. It leverages learned molecular graph representations to capture chemically plausible constraints within a single-step learning process. We integrate the single-encoder, dual-encoder, and encoder–decoder paradigms to effectively fuse information from the sequence and graph representations of molecules. This involves modifying the Transformer encoder into a uni-view sequence encoder and a dual-view module. Furthermore, we enhance the captioning of atomic correspondence between SMILES and graphs. Our proposed method, RetroCaptioner, achieved outstanding performance with 67.2% in top-1 and 93.4% in top-10 exact matched accuracy on the USPTO-50k dataset, alongside an exceptional SMILES validity score of 99.4%. In addition, RetroCaptioner has demonstrated its reliability in generating synthetic routes for the drug protokylol.

Availability and implementation
The code and data are available at https://github.com/guofei-tju/RetroCaptioner.
Children’s Social Work Safe Staffing Supply and Workforce Demands Analysis: A Case Study from Northern Ireland
Authors: MacLochlainn Justin , McFadden Paula , McColgan Mary , Naylor Rachel , Schroder Heike , McGrory Susan , Nicholl Patricia , Currie Denise , Kirby Karen , Mallett John 
Published: September 2024

Abstract
The matter of ensuring adequate staffing levels in children’s social work services has become increasingly prominent due to challenges related to retention and staff well-being and exacerbated by limited governmental budgetary investment. Various operational tools and policy guidelines in the UK regulate staffing across different sectors of health and social care. However, frameworks for safe staffing in social work are less developed. This study was based on qualitative and quantitative methodologies and specifically targeted Gateway and Family Intervention child protection teams in Northern Ireland, given the significant caseloads and staffing shortages within these specific team structures. The analysis unveiled systemic issues demanding systemic solutions. Frontline social workers and managers were often contending with overwhelming worker-to-caseload ratios, extensive waitlists and vacancies within teams. This analysis also assisted in defining safe staffing in social work, including service-user safety, and staff well-being and retention. These findings serve as a foundation for evidence-based strategic planning, informing the development and enactment of safer and effective social work policies and legislation in the forthcoming years.
Clustering-based compression for raster time series
Authors: Muñoz Martita , Fuentes-Sepúlveda José , Hernández Cecilia , Navarro Gonzalo , Seco Diego , Silva-Coira Fernando 
Published: September 2024

Abstract
A raster time series is a sequence of independent rasters arranged chronologically covering the same geographical area. These are commonly used to depict the temporal evolution of represented variables. The $T$-$k^{2}$-raster is a compact data structure that performs very well in practice for compact representations for raster time series. This structure classifies each raster as a snapshot or a log and encodes logs concerning their reference snapshots, which are the immediately preceding selected snapshots. An enhanced version of the $T$-$k^{2}$-raster, called Heuristic $T$-$k^{2}$-raster, incorporates a heuristic for automating the selection of snapshots. In this study, we investigate the optimality of the heuristic employed in Heuristic $T$-$k^{2}$-raster by comparing it with a dynamic programming (DP) approach. Our experimental evaluation demonstrates that Heuristic $T$-$k^{2}$-raster is a near-optimal solution, achieving compression performance almost identical to the DP method. These results indicate that variations of the structure that maintain the temporal order of the rasters are unlikely to significantly improve compression. Consequently, we explore an alternative approach based on clustering, where rasters are grouped according to their similarity, regardless of their temporal order. Our experimental evaluation reveals that this clustering-based strategy can enhance compression in scenarios characterized by cyclic behaviour.
A hybrid architecture for secure data sharing in multi-clouds system
Authors: Hajlaoui Nasreddine , Bejaoui Chaima , Ismail Tayssir , Ghanmi Houaida , Touati Haifa 
Published: September 2024

Abstract
Cloud computing is one of the most cutting-edge technologies around the world that plays a major role in IT industries and personal use. Several sectors are showing efforts in adopting cloud computing to their services, considering the provided cost reduction and process efficiency. However, outsourcing users’ sensitive data increases the concerns regarding the security, privacy and integrity of stored data. Therefore, there is a need to build a trusting relationship between users and cloud systems. Hence, in this paper, we propose a privacy-preserving framework, called Hybrid and Secure Data Sharing Architecture (HSDSA), for secure data storage in cloud systems. The basic idea of HSDSA is to improve data security in a multi-cloud environment using a combination of cryptography techniques. These techniques ensure that the user has total control over the data generation and management of the decryption without relying on a trusted authority. HSDSA provides removal of centralized file storage distribution and ensures data integrity in the recovery process. We evaluate our contribution under Cloudera, and the results demonstrate the efficiency of HSDSA compared with the existing system.
Distal esophageal spasm and gastroesophageal reflux disease: re-examining the association
Authors: Seltzer Emily S , Sehmbhi Mantej , Sandhu Robinderpal , Cavaliere Kimberly , Luo Yuying , Smith Michael S , Jodorkovsky Daniela 
Published: September 2024

Summary
Distal esophageal spasm (DES) is a rare motility disorder presenting with dysphagia or chest pain. Although studies suggest a link between DES and gastroesophageal reflux disease (GERD), data supporting a distinct GERD-related phenotype are limited. This study aims to investigate demographic, symptomatic, and physiologic differences between DES subjects with and without GERD. A retrospective cohort analysis of DES patients determined by high resolution manometry (HRM) was conducted between February 2020 and January 2023. Demographics, medications, symptoms, and quantitative reflux testing data were collected. DES subjects with reflux (R-DES) were defined by presence of Los Angeles Grade B/C/D esophagitis, Barrett’s metaplasia, or abnormal pH testing. DES subjects without reflux (NR-DES) had normal parameters. Statistical analysis employed two-sided or Wilcoxon Rank-Sum, Chi-squared, or Fisher’s exact tests, and multivariate logistic regression. Of 69 DES subjects, 32 (46.3%) had GERD. R-DES and NR-DES patients had similar demographic variables except for higher BMI in R-DES (30.41 vs. 26.88, P = 0.01). R-DES and NR-DES shared similar symptom profiles (heartburn P = 0.67, dysphagia P = 0.448, chest pain P = 0.32). Proton pump inhibitor use was similar between groups (78.1% vs. 91.9%, P = 0.202). HRM metrics were comparable except for basal LES tone (20.7 mmHg vs. 32.99 mmHg, P = 0.03) and median IRP 11.82 mmHg versus 17.20 mmHg, P = 0.017). This study found no distinguishing clinical or physiologic differences between DES patients with and without GERD, challenging the historical emphasis of GERD in DES pathogenesis. The impact of GERD management on the natural history of DES remains uncertain.
Production of hybrid macrolide antibiotics by exploiting the specific substrate recognition characteristics of multifunctional cytochrome P450 enzyme MycG
Authors: Iizaka Yohei , Yamada Mari , Koshino Suirei , Takahashi Sawa , Saito Ryota , Sherman David H , Anzai Yojiro 
Published: September 2024

Abstract
Macrolide antibiotics are biosynthesized via enzymatic modifications, including glycosylation, methylation, and oxidation, after the core macro-lactone ring is generated by a polyketide synthase system. This study explored the diversification of macrolides by combining biosynthetic enzymes and reports an approach to produce unnatural hybrid macrolide antibiotics. The cytochrome (CYP) P450 monooxygenase MycG exhibits bifunctional activity, catalyzing late-stage hydroxylation at C-14 followed by epoxidation at C-12/13 during mycinamicin biosynthesis. The mycinose sugar of mycinamicin serves as a key molecular recognition element for binding to MycG. Thus, we subjected the hybrid macrolide antibiotic 23-O-mycinosyl-20-deoxo-20-dihydro-12,13-deepoxyrosamicin (IZI) to MycG, and confirmed that MycG catalyzed hydroxylation at C-22 and epoxidation at C-12/13 in IZI. In addition, the introduction of mycinose biosynthesis-related genes and mycG into rosamicin-producing Micromonospora rosaria enabled the fermentative production of 22-hydroxylated and 12,13-epoxidized forms of IZI. Interestingly, MycG catalyzed the sequential oxidation of hydroxylation and epoxidation in mycinamicin biosynthesis, but only single reactions in IZI. These findings highlight the potential for expanding the application of the multifunctional P450 monooxygenase MycG for the production of unnatural compounds.
Optimal protein allocation controls the inhibition of GltA and AcnB in Neisseria gonorrhoeae
Authors: Shahreen Nabia , Chowdhury Niaz Bahar , Saha Rajib 
Published: September 2024

Abstract
Neisseria gonorrhea (Ngo) is a major concern for global public health due to its severe implications for reproductive health. Understanding its metabolic phenotype is crucial for comprehending its pathogenicity. Despite Ngo’s ability to encode tricarboxylic acid (TCA) cycle proteins, GltA and AcnB, their activities are notably restricted. To investigate this phenomenon, we used the iNgo_557 metabolic model and incorporated a constraint on total cellular protein content. Our results indicate that low cellular protein content severely limits GltA and AcnB activity, leading to a shift toward acetate overflow for Adenosine triphosphate (ATP) production, which is more efficient in terms of protein usage. Surprisingly, increasing cellular protein content alleviates this restriction on GltA and AcnB and delays the onset of acetate overflow, highlighting protein allocation as a critical determinant in understanding Ngo’s metabolic phenotype. These findings underscore the significance of Ngo’s metabolic adaptation in light of optimal protein allocation, providing a blueprint to understand Ngo’s metabolic landscape.
Healthcare Expenditures Among Older Immigrants in the United States With Alzheimer’s Disease and Related Dementias: Population-Based Study Between 2007 and 2020
Authors: Jang Seyeon , Qin Xuanzi , Park Sungchul , McCoy Rozalina G , Chen Jie 
Published: September 2024

Abstract

Objectives
Using nationally representative data sets, this study examined differences in healthcare expenditures between U.S.-born and foreign-born individuals aged 65 and above by the presence of Alzheimer’s disease and related dementias (ADRD) and cognitive limitations (CL). This study further examined whether healthcare expenditures among foreign-born individuals vary by their duration of residence in the United States.

Methods
The study used the 2007–2020 Medical Expenditure Panel Survey and employed generalized linear regression models to estimate differences in healthcare expenditures between U.S.-born and foreign-born older adults with ADRD, CL, and without ADRD or CL. Survey weights were applied to all estimates.

Results
Our study identified significant differences in healthcare expenditures among older adults by the presence of ADRD/CL and immigrant status. Having ADRD/CL had a more pronounced impact on high healthcare expenditures among foreign-born older adults than U.S.-born adults with ADRD/CL, thereby diminishing the difference in healthcare expenditures by U.S. nativity status for the older adults with ADRD or CL. In the analysis further distinguishing immigrants by their duration of residence, lower healthcare expenditures were primarily observed among foreign-born individuals with ADRD or CL who had lived in the United States for less than 10 years.

Discussion
Our results suggest potential shifts in costs resulting from delayed access to, and diagnosis or treatment of ADRD at a younger age, leading to increased healthcare needs and expenses among U.S. foreign-born older adults.
A closer look at individual collisions of dust aggregates: material mixing and exchange on microscopic scales
Authors: Krijt Sebastiaan , Arakawa Sota , Oosterloo Mark , Tanaka Hidekazu 
Published: September 2024

ABSTRACT
Collisions between aggregates with different histories and compositions are expected to be commonplace in dynamically active protoplanetary discs. None the less, relatively little is known about how collisions themselves may contribute to the resulting mixing of material. Here, we use state-of-the-art granular dynamics simulations to investigate mixing between target/projectile material in a variety of individual aggregate-aggregate collisions, and use the results to discuss the efficiency of collisional mixing in protoplanetary environments. We consider sticking collisions (up to 10–20 m s–1 for our set-up) and disruptive collisions (40 m s–1) of ballistic particle–cluster aggregation (BPCA) and ballistic cluster–cluster aggregation (BCCA) clusters, and quantify mixing in the resulting fragments on both individual fragment and sub-aggregate levels. We find that the mass fraction of material that can be considered to be ‘well-mixed’ (i.e. locally made up of a mix of target and projectile material) to be limited, typically between 3 and 6 per cent for compact BPCA precursors, and increasing to 20–30 per cent for more porous BCCA clusters. The larger fragments produced in disruptive collisions are equally heterogeneous, suggesting aggregate–aggregate collisions are a relatively inefficient way of mixing material with different origins on small scales.
Growing planet envelopes in spite of recycling flows
Authors: Bailey Avery P , Zhu Zhaohuan 
Published: September 2024

ABSTRACT
The hydrodynamic exchange of a protoplanet’s envelope material with the background protoplanetary disc has been proposed as one mechanism to account for the diversity of observed planet envelopes that range in mass fractions from $\sim\!\! 1{{\ \rm per\, cent}}$ for super-Earths to $\sim\!\! 90{{\ \rm per\, cent}}$ for giants. Here, we present 3D radiation-hydrodynamics models of protoplanet envelopes applicable to gas-giant cores at intermediate distances and a subset of close-in super-Earths in hot or low-density discs. We analyse how hydrodynamic mass and energy exchange impact the formation process. Our protoplanet envelope simulations show an exchange of material bringing the outer $\gtrsim\!\! 0.4R_\mathrm{ b}$ envelope to steady state. This exchange provides a continuous source of energy, which acts to increase the observed luminosity beyond that inferred from the binding energy liberated from Kelvin–Helmholtz contraction alone – a finding important for potential protoplanet observations. The inner envelope at $\lesssim\!\! 0.4R_\mathrm{ b}$ remains insulated, however – growing in accordance with 1D quasi-static theory. We incorporate these 3D hydrodynamic effects into an extensible 1D framework with a physically motivated three-layer recycling parametrization. Specializing to the case of Jupiter, recycling produces minimal changes to the growth rate with the planet still entering runaway accretion and becoming a gas giant in $\sim\!\! 1$ Myr. Even in the inner disc (0.1 au), our 1D models suggest that recycling is not so robust and ubiquitous as to stop all cores from becoming giants. At the same time, however, this recycling can delay a runaway phase by an order of magnitude depending on the inner disc conditions and core mass.
The relation between black hole spin and molecular gas in massive galaxies
Authors: Chen Yongyun , Gu Qiusheng , Fan Junhui , Yu Xiaoling , Ding Nan , Guo Xiaotong , Xiong Dingrong 
Published: September 2024

ABSTRACT
Molecular gas is the key probe for the complex interaction between the accretion of black holes and star formation of the host galaxy of active galactic nuclei (AGN). The molecular gas discovered around the AGN indicates that this gas is providing fuel for the AGN. According to the theoretical model of the relativistic jet, the spin of a black hole enhances the relativistic jet of AGN. The spin of the black hole is used as an indicator of AGN activity. Therefore, we study the relationship between the activity of AGN and molecular gas. We find a significant strong correlation between molecular gas fraction and CO luminosity and black hole spin for the early-type galaxies. However, there is no correlation between molecular gas fraction and CO luminosity and black hole spin for the late-type galaxies. These results indicate that the spin of black holes mainly regulates the accretion of molecular gas in massive early-type galaxies. The activity of AGN depends on the amount of gas.
Extremely low lattice thermal conductivity in light-element solid materials
Authors: Ma Ni , Liu Lu , Wu Runhua , Xu Juping , Yin Wen , Li Kai , Bai Wei , Yang Jiong , Xiao Chong , Xie Yi 
Published: September 2024

ABSTRACT
Lattice thermal conductivity (κl) is of great importance in basic sciences and in energy conversion applications. However, low-κl crystalline materials have only been obtained from heavy elements, which typically exhibit poor stability and possible toxicity. Thus, low-κl materials composed of light elements should be explored. Herein, light elements with hierarchical structures in a simple square-net lattice as well as a small discrepancy in atomic mass and radius exhibit low κl. The hierarchical structure exhibits various chemical bonds and asymmetric geometry of building units, resulting in flat phonon branches and strong phonon–phonon interactions similar to those observed in heavy-element materials. These phenomena generate a large phonon anharmonicity, which is the prerequisite for achieving extremely low κl. For example, KCu4Se3 exhibits an extremely low κl of 0.12 W/(m·K) at 573 K, which is lower than that of most heavy-element materials. These findings can reshape our fundamental understanding of thermal transport properties of materials and advance the design of low-κl solids comprising light elements.
Select U.S. cross-border planning pitfalls: a deeper dive
Authors: Warshaw Melvin A 
Published: September 2024

Abstract
This article focuses on the use of pre-immigration “drop-off” trusts and “pre-expatriation” trusts. The author explores whether the “drop-off” trust should be a U.S. or foreign trust and some of the pitfalls of utilizing a foreign trust. The balance of the article is focused on how to draft a “pre-expatriation” trust and discusses some of the legal and tax considerations the draftsperson must discuss with the client. Finally, there is commentary around the use of “indirect” gifts under the U.S. inheritance tax laws.