bluuebunny/crossref_metadata_2025_split huggingface dataset:
Human-in-the-loop assisted de novo molecular design
Authors: Sundin Iiris , Voronov Alexey , Xiao Haoping , Papadopoulos Kostas , Bjerrum Esben Jannik , Heinonen Markus , Patronov Atanas , Kaski Samuel , Engkvist Ola 
Published: December 2022

AbstractA de novo molecular design workflow can be used together with technologies such as reinforcement learning to navigate the chemical space. A bottleneck in the workflow that remains to be solved is how to integrate human feedback in the exploration of the chemical space to optimize molecules. A human drug designer still needs to design the goal, expressed as a scoring function for the molecules that captures the designer’s implicit knowledge about the optimization task. Little support for this task exists and, consequently, a chemist usually resorts to iteratively building the objective function of multi-parameter optimization (MPO) in de novo design. We propose a principled approach to use human-in-the-loop machine learning to help the chemist to adapt the MPO scoring function to better match their goal. An advantage is that the method can learn the scoring function directly from the user’s feedback while they browse the output of the molecule generator, instead of the current manual tuning of the scoring function with trial and error. The proposed method uses a probabilistic model that captures the user’s idea and uncertainty about the scoring function, and it uses active learning to interact with the user. We present two case studies for this: In the first use-case, the parameters of an MPO are learned, and in the second use-case a non-parametric component of the scoring function to capture human domain knowledge is developed. The results show the effectiveness of the methods in two simulated example cases with an oracle, achieving significant improvement in less than 200 feedback queries, for the goals of a high QED score and identifying potent molecules for the DRD2 receptor, respectively. We further demonstrate the performance gains with a medicinal chemist interacting with the system.
Graphical Abstract
Long-term tracking with transformer and template update
Authors: Zhang Hongying , Peng Xiaowen , Wang Xuyong 
Published: December 2022

AbstractAiming at the tracking failure due to the disappearance of the target in the long-term target tracking process, this paper proposes a long-term target tracking network based on the visual transformer and template update. First of all, we construct a feature extraction network based on the transformer and adopt a knowledge distillation strategy to improve the effectiveness of the network for global feature extraction. Secondly, in the modeling transformer, the target features are fully fused with the search area features by using encoder, and the position information in the target query is learned by the decoder. Then, target predictions are performed on the information from the encoder–decoder to obtain tracking results. Meanwhile, we design a score head model to judge the validity of the dynamic template of the current frame before tracking in the next frame. We select the appropriate dynamic template for the tracking of the next frame according to the score result. In this paper, we performed extensive experiments on LaSOT, VOT2021-LT, TrackingNet, TLP, and UAV123 datasets, and the experimental results prove the effectiveness of our method. In particular, it exceeds STARK by 0.8 $$\%$$
%
(F score) on VOT2021-LT, 1.0 $$\%$$
%
(S score) on LaSOT, and TrackingNet exceed STARK by 1.1 $$\%$$
%
(NP score), which also demonstrates the superiority of the method in this paper.
On the characterization properties of certain hypergeometric functions in the open unit disk
Authors: Bansal Deepak , Raina Ravinder Krishna , Maharana Sudhananda , Cho Nak Eun 
Published: December 2022

AbstractOur purpose in the present investigation is to study certain geometric properties such as the close-to-convexity, convexity, and starlikeness of the hypergeometric function $z{}_{1}F_{2}(a;b,c;z)$
z

1

F
2

(
a
;
b
,
c
;
z
)
in the open unit disk. The usefulness of the main results for some familiar special functions like the modified Sturve function, the modified Lommel function, the modified Bessel function, and the ${}_{0}F_{1}(-;c;z)$

F
1

0

(
−
;
c
;
z
)
function are also mentioned. We further consider a boundedness property of the function $_{1}F_{2}(a;b,c;z)$

F
2

1

(
a
;
b
,
c
;
z
)
in the Hardy space of analytic functions. Several corollaries and special cases of the main results are also pointed out.
Climate vulnerability of coffee-cocoa agrosystems in the sub-humid mountain ecosystems in south-west Togo (West Africa)
Authors: Attiogbé Afi Amen Christèle , Abotsi Komla Elikplim , Adjossou Kossi , Parkoo Essi Nadège , Adjonou Kossi , Kokou Kouami 
Published: December 2022

AbstractChanges in climate patterns are the main challenges being faced by the coffee and cocoa production systems, one of the key sources of livelihood for farmers in Togo’s humid dense forests zone, also known as “Togo ecological zone IV”. The objective of this study was to analyze the climatic vulnerability of coffee-cocoa agroforestry systems (CCAFS) in Togo ecological zone IV both ongoing (last 40 years 1980–2019) and the incoming decades (by 2050) considering climate forecast under AR6 socioeconomic pathways. The Standardized Precipitation Index (SPI) approach with the Mann–Kendall & Sen’s tests and the MaxEnt tool were used to assess the drought condition and the potential impacts on CCAFS suitability in the study area. The results show instability in rainfall series with a non-significant progressive trend in the area during the past four decades, while a significant increase in temperature was observed. Beyond 2050, suitable areas for coffee and cocoa species will drift to the pic mountainous part. Thus, respectively 51.91 and 54.50% of currently suitable areas for the two species, will be lost under the future climate scenario SSP3-7.0 and SSP5-8.5. These losses are mainly due to the reduction of precipitation of the driest month (Bio14), precipitation of the driest quarter (Bio17), and precipitation of the coldest quarter (Bio19) of the year. Drought is therefore revealed as the main limiting climatic factor for coffee and cocoa in Togo. The increasing drought intensity in the future is a source of high vulnerability of CCAFS as well as the local farmers’ livelihoods.
Role of social organization engagement in high-risk groups intervention against HIV/AIDS: a case study from 176 cities of China
Authors: Leng Zhiwei , Sha Sha , Dai Shuyu , Meng Xuehui , Li Jinfeng , Jin Junyi , Zheng Wenlin , Yang Weihua , Mao Chuanju , Wang Zhenzhong , Zhang Liujin , Wang Peng , Yang Tao , Yang Weizhong 
Published: December 2022

Abstract
Background
A high-risk prevention strategy is an effective way to fight against human immunodeficiency virus (HIV) and acquired immunodeficiency syndrome (AIDS). The China AIDS Fund for Non-Governmental Organizations (CAFNGO) was established in 2015 to help social organizations intervene to protect high-risk populations in 176 cities. This study aimed to evaluate the role of social organizations in high-risk population interventions against HIV/AIDS.

Methods
This study was based on the CAFNGO program from 2016 to 2020. The collected data included the number and types of social organizations participating in high-risk group interventions and the amount of funds obtained by these organizations each year. We explored the factors influencing the number of newly diagnosed AIDS cases using a spatial econometric model. Furthermore, we evaluated the effectiveness of intervention activities by comparing the percentages of the individuals who initially tested positive, and the individuals who took the confirmatory test, as well as those who retested positive and underwent the treatment.

Results
Overall, from 2016 to 2020, the number of social organizations involved in interventions to protect HIV/AIDS high-risk populations increased from 441 to 532, and the invested fund increased from $3.98 to $10.58 million. The number of newly diagnosed cases decreased from 9128 to 8546 during the same period. Although the number of cities with overall spatial correlations decreased, the spatial agglomeration effect persisted in the large cities. City-wise, the number of social organizations (direct effect 19.13), the permanent resident population (direct effect 0.12), GDP per capita (direct effect 17.58; indirect effect − 15.38), and passenger turnover volume (direct effect 5.50; indirect effect − 8.64) were the major factors influencing new positive cases confirmed through the testing interventions performed by the social organizations. The initial positive test rates among high-risk populations were below 5.5%, the retesting rates among those who initially tested positive were above 60%, and the treatment rates among diagnosed cases were above 70%.

Conclusions
The spatial effect of social organizations participating in interventions targeting high-risk populations funded by CAFNGO is statistically significant. Nevertheless, despite the achievements of these social organizations in tracking new cases and encouraging treatment, a series of measures should be taken to further optimize the use of CAFNGO. Working data should be updated from social organizations to CAFNGO more frequently by establishing a data monitoring system to help better track newly diagnosed AIDS cases. Multichannel financing should be expanded as well.
Non-invasive pediatric cardiac imaging—current status and further perspectives
Authors: Beer Meinrad , Schönnagel Björn , Herrmann Jochen , Klömpken Steffen , Schaal Matthias , Kaestner Michael , Apitz Christian , Brunner Horst 
Published: December 2022

Abstract
Background
Non-invasive cardiac imaging has a growing role in diagnosis, differential diagnosis, therapy planning, and follow-up in children and adolescents with congenital and acquired cardiac diseases. This review is based on a systematic analysis of international peer-reviewed articles and additionally presents own clinical experiences. It provides an overview of technical advances, emerging clinical applications, and the aspect of artificial intelligence.

Main body
The main imaging modalities are echocardiography, CT, and MRI. For echocardiography, strain imaging allows a novel non-invasive assessment of tissue integrity, 3D imaging rapid holistic overviews of anatomy. Fast cardiac CT imaging new techniques—especially for coronary assessment as the main clinical indication—have significantly improved spatial and temporal resolution in adjunct with a major reduction in ionizing dose. For cardiac MRI, assessment of tissue integrity even without contrast agent application by mapping sequences is a major technical breakthrough. Fetal cardiac MRI is an emerging technology, which allows structural and functional assessment of fetal hearts including even 4D flow analyses. Last but not least, artificial intelligence will play an important role for improvements of data acquisition and interpretation in the near future.

Conclusion
Non-invasive cardiac imaging plays an integral part in the workup of children with heart disease. In recent years, its main application congenital heart disease has been widened for acquired cardiac diseases.
Proteomics of the dentate gyrus reveals semantic dementia specific molecular pathology
Authors: Mol Merel O. , Miedema Suzanne S. M. , Melhem Shamiram , Li Ka Wan , Koopmans Frank , Seelaar Harro , Gottmann Kurt , Lessmann Volkmar , Bank Netherlands Brain , Smit August B. , van Swieten John C. , van Rooij Jeroen G. J. 
Published: December 2022

AbstractSemantic dementia (SD) is a clinical subtype of frontotemporal dementia consistent with the neuropathological diagnosis frontotemporal lobar degeneration (FTLD) TDP type C, with characteristic round TDP-43 protein inclusions in the dentate gyrus. Despite this striking clinicopathological concordance, the pathogenic mechanisms are largely unexplained forestalling the development of targeted therapeutics. To address this, we carried out laser capture microdissection of the dentate gyrus of 15 SD patients and 17 non-demented controls, and assessed relative protein abundance changes by label-free quantitative mass spectrometry. To identify SD specific proteins, we compared our results to eight other FTLD and Alzheimer’s disease (AD) proteomic datasets of cortical brain tissue, parallel with functional enrichment analyses and protein–protein interactions (PPI). Of the total 5,354 quantified proteins, 151 showed differential abundance in SD patients (adjusted P-value < 0.01). Seventy-nine proteins were considered potentially SD specific as these were not detected, or demonstrated insignificant or opposite change in FTLD/AD. Functional enrichment indicated an overrepresentation of pathways related to the immune response, metabolic processes, and cell-junction assembly. PPI analysis highlighted a cluster of interacting proteins associated with adherens junction and cadherin binding, the cadherin-catenin complex. Multiple proteins in this complex showed significant upregulation in SD, including β-catenin (CTNNB1), γ-catenin (JUP), and N-cadherin (CDH2), which were not observed in other neurodegenerative proteomic studies, and hence may resemble SD specific involvement. A trend of upregulation of all three proteins was observed by immunoblotting of whole hippocampus tissue, albeit only significant for N-cadherin. In summary, we discovered a specific increase of cell adhesion proteins in SD constituting the cadherin-catenin complex at the synaptic membrane, essential for synaptic signaling. Although further investigation and validation are warranted, we anticipate that these findings will help unravel the disease processes underlying SD.
The development of a novel Orthodontic Alignment Index and its use to evaluate the effect of residual overjet on the stability of the alignment of the maxillary anterior dentition
Authors: Devine Ciarán P. , Patel Devaki , Pandis Nikolaos , Fleming Padhraig S. 
Published: December 2022

Abstract
Background
It is thought that achieving a normal overjet may help to stabilise the alignment of the maxillary anterior dentition. Little’s Irregularity Index is limited in assessing discrete post-orthodontic changes, fails to account for reciprocal rotations and is not sensitive to dental changes in three planes. A more holistic tool for the assessment of post-treatment change is therefore required.

Aim
To compare the post-treatment stability of maxillary anterior dental alignment in subjects treated either to a Class I incisor relationship or an increased overjet (> 4 mm) following fixed appliance-based orthodontics using a novel measurement tool.

Materials and methods
The Orthodontic Alignment Index (OAI) was developed and validated using a panel of 63 raters. The new index accounts for a range of weighted features including contact point displacement, spacing, reciprocal rotations, inclination, angulation and vertical discrepancy. A retrospective cohort study was undertaken at the Institute of Dentistry, Queen Mary University of London. Recruitment took place over a 4-year period. All participants had removable retainers in the maxillary arch only. The stability of maxillary anterior teeth was assessed using Little’s Irregularity Index (LII) and the OAI. Subjects were recruited at least 12 months following completion of dual-arch fixed appliance-based treatment.

Results
Eighty-two participants were included with a positive correlation observed between LII and OAI at the 12-month post-treatment review with a 1-mm increase in LII associated with a 2-point increase in the OAI (P < 0.001). Limited relapse was observed in both groups: normal overjet group (OAI = 1.28; LII = 0.52); residual overjet group (OAI = 0.88; LII = 0.47). Median regression analysis failed to identify a significant association between an increased overjet at debond and the alignment of the maxillary anterior segment when assessed with OAI (P = 0.389) and LII (P = 0.577). Furthermore, age, gender, extraction protocols and retention regime were not predictive of post-treatment change.

Conclusions
Using a novel index (OAI) and LII, there was limited post-treatment relapse in alignment of the maxillary anterior dentition over a 12-month period. Based on this retrospective evaluation, achieving a normal overjet at the end of treatment may have little bearing on the post-treatment stability of maxillary anterior alignment at 12 months.
Integrating community-based HIV and non-communicable disease care with microfinance groups: a feasibility study in Western Kenya
Authors: Kafu Catherine , Wachira Juddy , Omodi Victor , Said Jamil , Pastakia Sonak D. , Tran Dan N. , Onyango Jael Adongo , Aburi Dan , Wilson-Barthes Marta , Galárraga Omar , Genberg Becky Lynn 
Published: December 2022

Abstract
Background
The Harambee study is a cluster randomized trial in Western Kenya that tests the effect, mechanisms, and cost-effectiveness of integrating community-based HIV and non-communicable disease care within microfinance groups on chronic disease treatment outcomes. This paper documents the stages of our feasibility study conducted in preparation for the Harambee trial, which include (1) characterizing the target population and gauging recruitment capacity, (2) determining community acceptability of the integrated intervention and study procedures, and (3) identifying key implementation considerations prior to study start.

Methods
Feasibility research took place between November 2019 and February 2020 in Western Kenya. Mixed methods data collection included surveys administered to 115 leaders of 105 community-based microfinance groups, 7 in-person meetings and two workshops with stakeholders from multiple sectors of the health system, and ascertainment of field notes and geographic coordinates for group meeting locations and HIV healthcare facilities. Quantitative survey data were analyzed using STATA IC/13. Longitude and latitude coordinates were mapped to county boundaries using Esri ArcMap. Qualitative data obtained from stakeholder meetings and field notes were analyzed thematically.

Results
Of the 105 surveyed microfinance groups, 77 met eligibility criteria. Eligible groups had been in existence from 6 months to 18 years and had an average of 22 members. The majority (64%) of groups had at least one member who owned a smartphone. The definition of “active” membership and model of saving and lending differed across groups. Stakeholders perceived the community-based intervention and trial procedures to be acceptable given the minimal risks to participants and the potential to improve HIV treatment outcomes while facilitating care integration. Potential challenges identified by stakeholders included possible conflicts between the trial and existing community-based interventions, fear of group disintegration prior to trial end, clinicians’ inability to draw blood for viral load testing in the community, and deviations from standard care protocols.

Conclusions
This study revealed that it was feasible to recruit the number of microfinance groups necessary to ensure that our clinical trial was sufficient powered. Elicitation of stakeholder feedback confirmed that the planned intervention was largely acceptable and was critical to identifying challenges prior to implementation.

Trial registration
The original trial was prospectively registered with ClinicalTrials.gov (NCT04417127) on 4 June 2020.
Internal limiting membrane detachment in acute Central Retinal Artery Occlusion: clinical features, multimodal imaging, outcomes & prognostic biomarker
Authors: Jain Mukesh , Narayanan Raja , Barik Biswajit , Sahoo Niroj Kumar , Raval Vishal , Reddy Nikitha G. 
Published: December 2022

Abstract
Purpose
To report the clinical features, multi-modal imaging characteristics and their corroboration, and prognostic value of internal limiting membrane detachment (ILMD), a novel OCT biomarker in acute CRAO.

Design
Retrospective observational case-control study at institutional tertiary eye care centers.

Methods
60 eyes of 60 patients of acute CRAO with optical coherence tomography (OCT) at baseline were included. Eyes were grouped in (a) With ILMD; (b) With no-ILMD. Multimodal imaging correlation, BCVA change and binary logistic regression were studied.

Results
Eighteen eyes (30%) were noted to have ILMD. At presentation, ILMD on OCT corroborated with macular non-perfusion with enlarged foveal avascular zone both on OCT-angiography (OCTA) and fundus fluorescein angiography (FFA). On follow-up, ILMD had resolved in all cases with fragmentation, disruption and atrophy of the retinal layers. Logistic regression showed poor baseline visual acuity was significantly associated with the odds of ILMD [Odds Ratio (OR) 31.02, p = 0.0018, 95% confidence interval: 1.81–529] while controlling for potential confounders including age (p = 0.60), gender (p = 0.316) duration of symptoms (p = 0.114), follow-up duration (p = 0.450) and final BCVA (p = 0.357). Eyes with ILMD and no-ILMD had a baseline BCVA of 2.62 LogMAR (light perception) and 2.05 LogMAR (Snellen equivalent 20/2000), respectively. On follow up, none of the eyes with ILMD showed any improvement. In contrast, nine (21.4%) eyes in no-ILMD had a vision of 20/400 and above with a mean final visual acuity of 1.87 + 0.78 LogMAR (p = 0.000).

Conclusion
ILMD correlated with macular non-perfusion and poor baseline visual acuity which showed no improvement on follow-up, suggesting it to be poor prognostic biomarker.
Rapid-cycle deliberate practice versus after-event debriefing clinical simulation in cardiopulmonary resuscitation: a cluster randomized trial
Authors: de Castro Leandro Teixeira , Coriolano Andreia Melo , Burckart Karina , Soares Mislane Bezerra , Accorsi Tarso Augusto Duenhas , Rosa Vitor Emer Egypto , de Santis Andrade Lopes Antônio Sérgio , Couto Thomaz Bittencourt 
Published: December 2022

Abstract

Introduction
Rapid-cycle deliberate practice (RCDP) is a simulation-based educational strategy that consists of repeating a simulation scenario a number of times to acquire a planned competency. When the objective of a cycle is achieved, a new cycle initiates with increased skill complexity. There have been no previous randomized studies comparing after-event debriefing clinical manikin-based simulation to RCDP in adult cardiopulmonary resuscitation (CPR).

Methods
We invited physicians from the post-graduate program on Emergency Medicine of the Hospital Israelita Albert Einstein. Groups were randomized 1:1 to RCDP or after-event debriefing simulation prior to the first station of CPR training. During the first 5 min of the pre-intervention scenario, both groups participated in a simulated case of an out-of-hospital cardiac arrest without facilitator interference; after the first 5 min, each scenario was then facilitated according to group allocation (RCDP or after-event debriefing). In a second scenario of CPR later in the day with the same participants, there was no facilitator intervention, and the planned outcomes were evaluated. The primary outcome was the chest compression fraction during CPR in the post-intervention scenario. Secondary outcomes comprised time for recognition of the cardiac arrest, time for first verbalization of the cardiac arrest initial rhythm, time for first defibrillation, and mean pre-defibrillation pause.

Results
We analyzed data of three courses conducted between June 2018 and July 2019, with 76 participants divided into 9 teams. Each team had a median of 8 participants. In the post-intervention scenario, the RCDP teams had a significantly higher chest compression fraction than the after-event debriefing group (80.0% vs 63.6%; p = 0.036). The RCDP group also demonstrated a significantly lower time between recognition of the rhythm and defibrillation (6 vs 25 s; p value = 0.036).

Conclusion
RCDP simulation strategy is associated with significantly higher manikin chest compression fraction during CPR when compared to an after-event debriefing simulation.