bluuebunny/crossref_metadata_2025_split huggingface dataset:
Global reactivity models are impactful in industrial synthesis applications
Authors: Neves Paulo , McClure Kelly , Verhoeven Jonas , Dyubankova Natalia , Nugmanov Ramil , Gedich Andrey , Menon Sairam , Shi Zhicai , Wegner Jörg K. 
Published: February 2023

AbstractArtificial Intelligence is revolutionizing many aspects of the pharmaceutical industry. Deep learning models are now routinely applied to guide drug discovery projects leading to faster and improved findings, but there are still many tasks with enormous unrealized potential. One such task is the reaction yield prediction. Every year more than one fifth of all synthesis attempts result in product yields which are either zero or too low. This equates to chemical and human resources being spent on activities which ultimately do not progress the programs, leading to a triple loss when accounting for the cost of opportunity in time wasted. In this work we pre-train a BERT model on more than 16 million reactions from 4 different data sources, and fine tune it to achieve an uncertainty calibrated global yield prediction model. This model is an improvement upon state of the art not just from the increase in pre-train data but also by introducing a new embedding layer which solves a few limitations of SMILES and enables integration of additional information such as equivalents and molecule role into the reaction encoding, the model is called BERT Enriched Embedding (BEE). The model is benchmarked on an open-source dataset against a state-of-the-art synthesis focused BERT showing a near 20-point improvement in r2 score. The model is fine-tuned and tested on an internal company data benchmark, and a prospective study shows that the application of the model can reduce the total number of negative reactions (yield under 5%) ran in Janssen by at least 34%. Lastly, we corroborate the previous results through experimental validation, by directly deploying the model in an on-going drug discovery project and showing that it can also be used successfully as a reagent recommender due to its fast inference speed and reliable confidence estimation, a critical feature for industry application.
MDSuite: comprehensive post-processing tool for particle simulations
Authors: Tovey Samuel , Zills Fabian , Torres-Herrador Francisco , Lohrmann Christoph , Brückner Marco , Holm Christian 
Published: February 2023

AbstractParticle-Based (PB) simulations, including Molecular Dynamics (MD), provide access to system observables that are not easily available experimentally. However, in most cases, PB data needs to be processed after a simulation to extract these observables. One of the main challenges in post-processing PB simulations is managing the large amounts of data typically generated without incurring memory or computational capacity limitations. In this work, we introduce the post-processing tool: MDSuite. This software, developed in Python, combines state-of-the-art computing technologies such as TensorFlow, with modern data management tools such as HDF5 and SQL for a fast, scalable, and accurate PB data processing engine. This package, built around the principles of FAIR data, provides a memory safe, parallelized, and GPU accelerated environment for the analysis of particle simulations. The software currently offers 17 calculators for the computation of properties including diffusion coefficients, thermal conductivity, viscosity, radial distribution functions, coordination numbers, and more. Further, the object-oriented framework allows for the rapid implementation of new calculators or file-readers for different simulation software. The Python front-end provides a familiar interface for many users in the scientific community and a mild learning curve for the inexperienced. Future developments will include the introduction of more analysis associated with ab-initio methods, colloidal/macroscopic particle methods, and extension to experimental data.
Antibiotic dispensing practices during COVID-19 and implications for antimicrobial resistance (AMR): parallel mystery client studies in Uganda and Tanzania
Authors: Olamijuwon Emmanuel , Konje Eveline , Kansiime Catherine , Kesby Mike , Keenan Katherine , Neema Stella , Asiimwe Benon , Mshana Stephen E. , Mushi Martha F. , Loza Olga , Sunday Benjamin , Sandeman Alison , Sloan Derek J. , Benitez-Paez Fernando , Mwanga Joseph R. , Sabiiti Wilber , Holden Matthew T. G. ,   CARE Consortium, Bazira Joel , Muhumuza Christine , Muhwezi Ivan , Fredricks Kathryn Jean 
Published: February 2023

Abstract
Background
Over-the-counter antibiotic access is common in low-and-middle-income countries and this may accelerate antimicrobial resistance. Our study explores critical aspects of the drug seller–client interaction and antibiotic dispensing patterns for simulated COVID-19 symptoms during the pandemic in two study sites in Tanzania and Uganda, countries with different government responses to the pandemic.

Methods
Research assistants posing as clients approached different types of drug sellers such as pharmacies (Pharms), drug shops (DSs), and accredited drug dispensing outlets (ADDOs) in Mwanza, Tanzania (nPharms =  415, nADDOs = 116) and Mbarara, Uganda (nPharms = 440, nDSs  = 67), from June 10 to July 30, 2021. The mystery clients held no prescription and sought advice for simulated COVID-19 symptoms from the drug sellers. They documented the quality of their interaction with sellers and the type of drugs dispensed.

Results
Adherence to COVID-19 preventive measures and vigilance to COVID-19 symptoms was low in both sites but significantly higher in Uganda than in Tanzania. A higher percentage of drug sellers in Mbarara (Pharms = 36%, DSs = 35%, P-value = 0.947) compared to Mwanza (Pharms = 9%, ADDOs = 4%, P-value = 0.112) identified the client’s symptoms as possibly COVID-19. More than three-quarters of drug sellers that sold prescription-only medicines in both Mbarara (Pharms = 86%, DSs = 89%) and Mwanza (Pharms = 93%, ADDOs = 97%) did not ask the MCs for a prescription. A relatively high percentage of drug sellers that sold prescription-only medicines in Mwanza (Pharms = 51%, ADDOs = 67%) compared to Mbarara (Pharms = 31%, DSs = 42%) sold a partial course without any hesitation. Of those who sold antibiotics, a higher proportion of drug sellers in Mbarara (Pharms = 73%, DSs = 78%, P-value = 0.580) compared to Mwanza (Pharms = 40% ADDOs = 46%, P-value = 0.537) sold antibiotics relevant for treating secondary bacterial infections in COVID-19 patients.

Conclusion
Our study highlights low vigilance towards COVID-19 symptoms, widespread propensity to dispense prescription-only antibiotics without a prescription, and to dispense partial doses of antibiotics. This implies that drug dispensing related to COVID-19 may further drive AMR. Our study also highlights the need for more efforts to improve antibiotic stewardship among drug sellers in response to COVID-19 and to prepare them for future health emergencies.
The immunomodulatory properties of low-level ionizing radiation as a potential treatment for COVID-19’s life-threatening symptoms
Authors: Hussien Soha M. 
Published: February 2023

AbstractPublic health experts are looking into the current coronavirus outbreak to see if there are any ways to prevent potentially fatal symptoms. Low-Dose Radiotherapy (LD-RT) induces anti-inflammatory cytokine responses that act as a counterweight to pro-inflammatory cytokines, potentially providing therapeutic benefits for COVID-19-related diseases associated with significant morbidity and mortality. This study will look into positive immuno-radiological reactions to see if they are feasible, practicable, and effective in lowering the critical inflammatory condition of the crucial stage COVID-19. This study aims to investigate the use of low-dose lung radiation in bacterial and viral pneumonia, as well as to provide a treatment plan for COVID-19-associated pneumonia. This article discusses the evidence for and against LD-RT theories in COVID-19 patients. The use of LD-RT at various stages of COVID-19 appears to be beneficial, with fewer side effects than other currently being studied treatments.
Crisis social support after work-related violence and threats and risk for depressive symptoms: a 3-months follow-up study
Authors: Andersen Lars Peter , Elklit Ask , Pihl-Thingvad Jesper 
Published: February 2023

Abstract
Introduction
Employees working at psychiatric wards are at risk for work-related threats and violence that may impact their physical and mental health. Studies have found that crisis social support may mitigate these adverse health effects.

Purpose
To examine the effects crisis social support on depressive symptoms 3 months after a violent or threating work incident and furthermore, to examine the effect of variations in prolonged social support on depressive symptoms during 3 months after a violent or threating incident.

Methodology
After exposure to work-related violence and threats at work, the employees received a questionnaire within the first month and after 3 months. Right after the incident, 374 employees answered both the depression and crisis support items and were included in the analyses. 3 months later 276 employees answered both the depression and social support items. Prospective associations between crisis social support and depression were calculated using stepwise regressions and linear mixed models.

Results
Crisis social support at T1 was significantly and inversely associated with a lower level of depressive symptoms at T2, Std. Beta =  − 012, t (3) =  − 2.1, p = .040. Employees experiencing either a stable or increasing level of support from T1 to T2 had significantly lower levels of depressive symptoms compared to employees who experienced a decrease in support in the same period, mean differenceStable–Decreasing = 4.0 t (190) = 5.2, p = 0.006 and mean differenceIncreasing–Decreasing = 7.6, t (189) = 5.3, p < .001.

Conclusion
The study results indicate that depressive symptoms following work-related violence or threats can be mitigated by prolonged social support. We recommend that organizations continue to offer crisis social support in the subsequent months, and not just immediately after a violent or threating incident.
Natal colony influences age-specific movement patterns of the Yellow-legged gull (Larus michahellis)
Authors: Souc Charly , Sadoul Nicolas , Blanchon Thomas , Vittecoq Marion , Pin Christophe , Vidal Eric , Mante Alain , Choquet Rémi , McCoy Karen D. 
Published: February 2023

Abstract
Background
As for other life history traits, variation occurs in movement patterns with important impacts on population demography and community interactions. Individuals can show variation in the extent of seasonal movement (or migration) or can change migratory routes among years. Internal factors, such as age or body condition, may strongly influence changes in movement patterns. Indeed, young individuals often tend to move across larger spatial scales compared to adults, but relatively few studies have investigated the proximate and ultimate factors driving such variation. This is particularly the case for seabirds in which the sub-adult period is long and difficult to follow. Here, we examine migration variation and the factors that affect it in a common Mediterranean seabird, the Yellow-legged gull (Larus michahellis).

Methods
The data include the encounter histories of 5158 birds marked as fledglings between 1999 and 2004 at 14 different colonies in southern France and resighted over 10 years. Using a multi-event mark-recapture modeling framework, we use these data to estimate the probability of movement and survival, taking into account recapture heterogeneity and age.

Results
In accordance with previous studies, we find that young individuals have greater mobility than older individuals. However, the spatial extent of juvenile movements depends on natal colony location, with a strong difference in the proportion of sedentary individuals among colonies less than 50 km apart. Colony quality or local population dynamics may explain these differences. Indeed, young birds from colonies with strong juvenile survival probabilities (~ 0.75) appear to be more sedentary than those from colonies with low survival probabilities (~ 0.36).

Conclusions
This study shows the importance of studying individuals of different ages and from different colonies when trying to understand seabird movement strategies. Local breeding success and the availability of food resources may explain part of the among colony differences we observe and require explicit testing. We discuss our results with respect to the feedback loop that may occur between breeding success and mobility, and its potential implications for population demography and the dissemination of avian disease at different spatial scales.
Comparative effectiveness of virtual reality (VR) vs 3D printed models of congenital heart disease in resident and nurse practitioner educational experience
Authors: Awori Jonathan , Friedman Seth D. , Howard Christopher , Kronmal Richard , Buddhe Sujatha 
Published: February 2023

Abstract
Background
Medical trainees frequently note that cardiac anatomy is difficult to conceive within a two dimensional framework. The specific anatomic defects and the subsequent pathophysiology in flow dynamics may become more apparent when framed in three dimensional models. Given the evidence of improved comprehension using such modeling, this study aimed to contribute further to that understanding by comparing Virtual Reality (VR) and 3D printed models (3DP) in medical education.

Objectives
We sought to systematically compare the perceived subjective effectiveness of Virtual Reality (VR) and 3D printed models (3DP) in the educational experience of residents and nurse practitioners.

Methods
Trainees and practitioners underwent individual 15-minute teaching sessions in which features of a developmentally typical heart as well as a congenitally diseased heart were demonstrated using both Virtual Reality (VR) and 3D printed models (3DP). Participants then briefly explored each modality before filling out a short survey in which they identified which model (3DP or VR) they felt was more effective in enhancing their understanding of cardiac anatomy and associated pathophysiology. The survey included a binary summative assessment and a series of Likert scale questions addressing usefulness of each model type and degree of comfort with each modality.

Results
Twenty-seven pediatric residents and 3 nurse practitioners explored models of a developmentally typical heart and tetralogy of Fallot pathology. Most participants had minimal prior exposure to VR (1.1 ± 0.4) or 3D printed models (2.1 ± 1.5). Participants endorsed a greater degree of understanding with VR models (8.5 ± 1) compared with 3D Printed models (6.3 ± 1.8) or traditional models of instruction (5.5 ± 1.5) p < 0.001. Most participants felt comfortable with modern technology (7.6 ± 2.1). 87% of participants preferred VR over 3DP.

Conclusions
Our study shows that, overall, VR was preferred over 3DP models by pediatric residents and nurse practitioners for understanding cardiac anatomy and pathophysiology.
Modeling of vertical microplastic transport by rising bubbles
Authors: Lehmann Moritz , Häusl Fabian P. , Gekle Stephan 
Published: February 2023

AbstractMicroplastic particle concentration at the sea surface is critical for quantifying microplastic transport across the water-air interface. Previous studies suggest that the concentration at the sea surface is enhanced compared to bulk concentration, yet little is known about the detailed mechanisms behind this enhancement. In this work, we model one particular process in simulation that may contribute to this enhanced surface concentration: bubble scavenging. Using lattice-Boltzmann Volume-of-Fluid simulations, we find that rising bubbles indeed generate a net flow of particles toward the surface. The efficiency of the process, however, highly depends on the microplastic particle surface properties. Clean, hydrophobic particles adhere much better to the bubble surface and are therefore transported significantly better than weathered, hydrophilic particles that are only entrained in the flow around a bubble.
Intraoperative Ultrasound During Surgical Exploration in Patients with Pancreatic Cancer and Vascular Involvement (ULTRAPANC): A Prospective Multicenter Study
Authors: Michiels Nynke , Doppenberg Deesje , Groen Jesse V. , van Veldhuisen Eran , Bonsing Bert A. , Busch Olivier R. , Crobach A. Stijn L. P. , van Delden Otto M. , van Dieren Susan , Farina Arantza , de Hingh Ignace H. J. T. , Hurks Rob , Nederend Joost , Shahbazi Feshtali Shirin , Tank Yeliz , Vahrmeijer A. L. , Wasser Martin , Besselink Marc G. , Mieog J. Sven D. ,   for the Dutch Pancreatic Cancer Group
Published: February 2023

Abstract
Background
Determining the resectability of pancreatic cancer with vascular involvement on preoperative computed tomography imaging remains challenging, especially following preoperative chemotherapy and chemoradiotherapy. Intraoperative ultrasound (IOUS) may provide real-time additional information, but prospective multicenter series confirming its value are lacking.

Patients and Methods
This prospective multicenter study included patients undergoing surgical exploration for pancreatic cancer with vascular involvement. All patients underwent IOUS at the start of explorative laparotomy. Primary outcomes were resectability status as defined by the National Comprehensive Cancer Network and the extent of vascular involvement.

Results
Overall, 85 patients were included, of whom 74 (87%) were post preoperative chemotherapy, and mostly following FOLFIRINOX regimen (n = 57; 76%). On the basis of preoperative imaging, 34 (40%) patients were staged as resectable (RPC), 32 (38%) borderline resectable (BRPC), and 19 (22%) locally advanced pancreatic cancer (LAPC). IOUS changed the resectability status in 32/85 (38%) patients (p < 0.001), including 8/19 (42%) patients with LAPC who were downstaged (4 to BRPC, 4 to RPC), and 22/32 (69%) patients with BRPC who were downstaged to RPC. Among patients with presumed superior mesenteric artery (SMA) involvement, 20/28 (71%) had no SMA involvement on IOUS. In 15 of these 20 patients a pancreatic resection was performed, all with R0 SMA margin.

Conclusion
IOUS during surgical exploration for pancreatic cancer and vascular involvement downstaged the resectability status in over one-third of patients, which could facilitate progress during surgical exploration. This finding should be confirmed by larger studies, including detailed pathology assessment.
Trial Registrationwww.trialregister.nl (NL7621).
Case Article—Moneyball for Murderball: Using Analytics to Construct Lineups in Wheelchair Rugby
Authors: Chan Timothy C. Y. , Fernandes Craig , Loa Albert , Sandholtz Nathan 
Published: February 2023

Motivated by the problem of lineup optimization in wheelchair rugby (WCR), this case study covers descriptive, predictive, and prescriptive analytics. The case is presented from the perspective of a new assistant coach of Canada’s national WCR team, who has been tasked by the head coach to use various analytics techniques to improve their lineups. Whereas the data and actors are fictitious, they are based on real data and discussions with the national team coach and sport scientists. To solve the case, students must conduct data analysis, regression modeling, and optimization modeling. These three steps are tightly linked, as the data analysis is needed to prepare the data for regression, and the regression outputs are used as parameters in the optimization. As such, students build proficiency in developing an end-to-end solution approach for a complex real-world problem. The primary learning objectives for the students are to understand the differences between descriptive, predictive, and prescriptive analytics, to build proficiency in implementing the models using appropriate software, and to identify how these techniques can be applied to solve problems in other sports or other application areas. Supplemental Material: The Teaching Note and data files are available at https://www.informs.org/Publications/Subscribe/Access-Restricted-Materials .
Harnessing the Power of Hydrogen Burning Ambition
Authors: Smith David 
Published: February 2023

AS THE WORLD DESPERATELY SCRAMBLES TO DECORBONISE, BATTERY ELECTRIC VEHICLES ARE RAPIDLY REDEFINING THE AUTOMOTIVE INDUSTRY. EVEN IN OFF-HIGHWAY, PURE-ELECTRIC MACHINES ARE ALREADY ON THE MARKET. BUT CONSENSUS IS GROWING THAT THE TECHNOLOGY WILL NOT SCALE TO LARGER MACHINES, WHICH LEAVES HYDROGEN AS THE LEADING SOLUTION. IN AN iVT SPECIAL WE TAKE A DETAILED LOOK AT THE TWO WAYS OF USING THE TECHNOLOGY - FUEL CELLS AND COMBUSTION - WEIGHING UP THE PROS AND CONS OF EACH IN THE FIRST OF TWO FEATURES WE CONSIDER THE WAYS IN WHICH HYDROGEN COMBUSTION SOLUTIONS MAY BE SUPERIOR TO BATTERY ELECTRIC OR FUEL CELL ALTERNATIVES
Mixed Constitutions in East Asia: South Korea and Taiwan as Examples
Authors: Lee Yi-Li , Chang Wen-Chen 
Published: February 2023

Abstract
The study of illiberal constitutions has recently generated enormous scholarly interests. Few, however, have focused on whether democracies may still embrace constitutionalism mixed with illiberal elements. This article explores mixed constitutions of South Korea and Taiwan, the two democracies with vibrant civil societies in East Asia. Three distinctive features in both constitutions have demonstrated illiberal elements, including duty clauses imposed upon citizens, directives requiring the State to enact laws to fulfill the goals of governance, and constitutional cultures that exhibit high deference to political elites based on the Confucian tradition. This article further examines the impacts of such mixed constitutions on three challenging issues: managing pandemic crisis, applying artificial intelligence, and combating fake news. This article finds mixed features of illiberal and democratic constitutions in the two countries by giving their governments more space in managing urgent crises, showing higher deference to experts who are generally trusted by the public, and making compromises to individual rights for greater public good. However, this does not imply that the government is not made democratically accountable, or rights and freedoms are not asserted or valued by individuals. To the contrary, nongovernmental organizations and courts in the two countries continue to act as a counterbalancing force, challenging the government’s policies and decisions if not reasonably balanced, weakening the tendency of power concentration that has been seen in other countries where democratic backsliding or authoritarian governance is gradually revived.
What are We Talking About When We Talk About “Mixed Constitutions”? Towards a Typology of Constitutional Mixture
Authors: Roznai Yaniv 
Published: February 2023

Abstract
This article argues that constitutional mixture should be regarded as an inherent, inevitable feature of constitutions, and to some degree all constitutions are mixed. Thus, “mixed constitutions” should not be regarded as a distinct category of constitutions. Instead of asking whether a constitution is mixed, it might therefore be more useful to ask in which characteristics and to what extent a constitution is mixed. To demonstrate this, the article provides a preliminary typology of constitutional mixture considering the form or system of government; the nature or character of government; the religious or secular identity; the flexibility or rigidity of the constitution; and its model of judicial enforcement—judicial or parliamentary supremacy. Examining these constitutional features, allows to shed light on the three different dimensions of “constitutional mixture”: First, the various features of the constitutional order do not function in a binary yes-or-no manner but appear and move along a spectrum. Second, the various features of the constitution change with time. Third, the various features of the constitutional text may be in tension with the features of the society.