bluuebunny/crossref_metadata_2025_split huggingface dataset:
Roles and opportunities for machine learning in organic molecular crystal structure prediction and its applications
Authors: Clements Rebecca J. , Dickman Joshua , Johal Jay , Martin Jennie , Glover Joseph , Day Graeme M. 
Published: November 2022

AbstractThe field of crystal structure prediction (CSP) has changed dramatically over the past decade and methods now exist that will strongly influence the way that new materials are discovered, in areas such as pharmaceutical materials and the discovery of new, functional molecular materials with targeted properties. Machine learning (ML) methods, which are being applied in many areas of chemistry, are starting to be explored for CSP. This article discusses the areas where ML is expected to have the greatest impact on CSP and its applications: improving the evaluation of energies; analyzing the landscapes of predicted structures and for the identification of promising molecules for a target property.
Graphical abstract
SEGMENTACIÓN DEL MERCADO DE TRABAJO SEGÚN REGIONES Y CATEGORÍAS URBANAS. ARGENTINA, 1991-2010
Authors: Manzano Fernando Ariel , Velázquez Guillermo Angel 
Published: November 2022

Este trabajo indaga acerca de la inserción ocupacional de la población argentina, tomando como referencia dos características de relevancia, como ser: la categoría ocupacional y las ramas de actividad de los ocupados. Tradicionalmente la estructura ocupacional suele analizarse mediante los resultados en sus niveles más agregados (Total Nacional, Provincial, etc.). Debido a esto, se incorporará una dimensión más geográfica que tenga en cuenta la variable tamaño de la aglomeración, que será operacionalizada mediante el uso de categorías urbanas, definidas previamente en función de diferentes niveles de densidad poblacional, de la cual se surgirán nuevos resultados vinculados a patrones de inserción laboral de la población, a partir de la fragmentación entre diferentes categorías urbanas en cada una de las regiones (que consideramos como variación intrarregionales).
La hipótesis que guía este artículo, afirma que las variaciones intrarregionales –que surgen de la segmentación de cada región según sus categorías urbanas–, respecto de las variables categoría ocupacional y rama de actividad, son superiores a las diferencias existentes a nivel interregional. En caso de poder corroborar esta afirmación, estaremos en condiciones de considerar a las jerarquías urbanas como un factor de influencia sobre la inserción ocupacional, superior al que ejercen los contextos regionales (respecto a las variables ocupacionales mencionadas).
"Turismo creativo. El fin de la competitividad" de Sergio Molina
Authors: Pinassi Carlos Andrés 
Published: November 2022

Esta obra del autor Sergio Molina presenta, desde una visión crítica hacia el turismo fordista o industrial, una nueva estrategia inclusiva de desarrollo que define como turismo creativo.
El libro se encuentra dividido en dos partes con diez capítulos. La primera de ellas, denominada: “Fundamentos del turismo creativo”, sienta las bases teórico-conceptuales que dan sustento al constructo que lleva el hilo conductor del documento; mientras que la segunda: “Planeación del turismo creativo”, establece la metodología e instrumentos para la gestión del modelo de desarrollo turístico que se propone. Previo al tratamiento de ambas partes, se presenta un prefacio, o como lo denomina Molina: “El efecto túnel”; y una Introducción. En estos apartados se establece la causalidad que da origen al turismo creativo, estructurado en oposición a un modelo turístico basado en el crecimiento económico, el turismo industrial.
Myśl apologetyczna księdza Idziego Radziszewskiego – pierwszego rektora Katolickiego Uniwersytetu Lubelskiego Jana Pawła II
Authors: Banasińska Ewa 
Published: November 2022

Celem niniejszego opracowania jest przybliżenie myśli apologetycznej ks. Idziego Radziszewskiego, pierwszego rektora KUL. Ksiądz Radziszewski uważał, że jednym z jego najważniejszych obowiązków jest walka z błędnymi poglądami dotyczącymi religii. W swych pracach podjął się dyskusji z ewolucjonistyczną koncepcją religii oraz niewłaściwym ujmowaniem relacji między teologią a naukami przyrodniczymi. Dla ukazania wspomnianych wymiarów myśli apologetycznej ks. Radziszewskiego przeanalizowane zostały cztery główne jego dzieła, uznane za ważne w polskiej apologetyce. Analizę przeprowadzono podejmując się ukazania dwóch zasadniczych tematów, na których skupił się w swej obronie myśli katolickiej pierwszy rektor KUL. Były to kolejno: zagadnienie genezy religii oraz relacja istniejąca między teologią a naukami przyrodniczymi. Przeprowadzona analiza pozwoliła wskazać, że w swoich poglądach ks. I. Radziszewski: 1) sprzeciwiał się rozpowszechnionemu w jego czasach przekonaniu, że jedynie tzw. metoda naukowa (negująca np. refleksję filozoficzną) pozwala osiągnąć prawdę; 2) wykazał nieusuwalne sprzeczności w ewolucyjnej koncepcji genezy religii, która dominowała w jego czasach; 3) wskazał na racjonalne podstawy nadprzyrodzonego pochodzenia religii; 4) wskazał na konieczność respektowania kompetencji poznawczych w przypadku konfliktów zachodzących między wiedzą opartą na poznaniu naukowym a wiedzą będącą owocem refleksji teologicznej; 5) twierdził, że żadne odkrycia w obszarze nauk ścisłych nigdy nie będą mogły – ze względu na różny przedmiot poznania – podważać słusznych twierdzeń teologicznych.
La urbanización y la verticalidad de los vínculos rurales-urbanos en las montañas
Authors: Haller Andreas , Branca Domenico 
Published: November 2022

Las montañas son vistas por lo general como el opuesto rural o incluso «silvestre» de los espacios urbanos. Pero, ¿se puede seguir justificando esta visión en tiempos de la «urbanización planetaria»? ¿Qué es realmente «silvestre», «rural» y «urbano», y en qué se diferencian estas categorías en términos estructurales y funcionales? ¿Existen características urbanas en las montañas? Partiendo de los conceptos de la urbanización planetaria y la verticalidad e incluyendo ejemplos del Norte y del Sur Global, el presente capítulo presenta un tema central de la montología urbana (o la investigación transdiciplinaria de las áreas urbanas de montaña orientada a la sostenibilidad) como es el de los vínculos campo-ciudad entre las diferentes zonas altitudinales. Los vínculos ecosistémicos, infraestructurales, demográficos, económicos y socioculturales en las montañas presentan numerosas especificidades debido al relieve y la altitud del entorno de urbanización. Así mismo, los «flujos» de servicios ecosistémicos en las montañas, los teleféricos que conectan valles y cumbres, la movilidad espacial vertical de las personas, así como el uso deliberado de entornos de montaña e identidades para crear una marca en las ciudades de montaña con el fin de atraer a inversores y visitantes: son sólo algunos ejemplos que subrayan el creciente entrelazamiento de los antiguos contrastes de las ciudades «urbanas» y las montañas «rurales» (o «silvestre»). En este sentido, todo lo anterior mencionado debe tenerse en cuenta en el estudio científico y el desarrollo sostenible de la urbanización de los espacios de montaña para crear lugares habitables para los seres humanos y no humanos.
Hybrid learning during the Pandemic: The case of Tlemcen university EFL learners
Authors: Bassou Abderrahmane 
Published: November 2022

Education throughout the world has recently witnessed a dramatic shift from traditional teaching to what is commonly now known as online education. Because of the Covid-19 pandemic, Algerian universities have been pushed towards a type of teaching that blends in-person and online learning known by hybrid teaching/ learning. This study extends through two periods. The first one dealt with students’ online asynchronous learning during the total lock down, while the second studied third year licence students, henceforth (L3 students), by the end of semester one (2021/2022). The results have shown that students did not benefit from Moodle lectures and admit they either did not log on to download their lectures or could not understand their content when they did. While for the study of the second period the researcher could decipher a kind of acquaintance to hybrid teaching on the side of some teachers and resistance from others, but nearly a general negative attitude of learners towards synchronous online learning was uncovered.
Algerian EFL teachers’ and students’ attitudes towards online assessment feasibility and Impediment
Authors: Benabed Ammar 
Published: November 2022

The current investigation revolves around online assessment feasibility and its practicability issues during the Coronavirus pandemic. Within this context, this study precisely aims at getting tertiary EFL teachers’ and students’ voices about to what extent online assessment can be ineffective or effective in an e- teaching/learning environment. To this end, a mixed-method design is used encompassing three research instruments, a questionnaire addressed to 50 second-year master didactics students at Ibn Khaldoun university of Tiaret, an interview, conducted with 5 EFL teachers from the same university, and a corpus analysis allowing for a comparative study of face-to-face and online exams’ results. The triangulated analysis of the gleaned data reveals that the majority of the respondents and the interviewees recognize the importance and efficiency of the new mode of assessment. Assuredly, the comparative study displays that online assessment was much better than paper-pen-based exams in results.
Keywords: Assessment; digital literacy; e-learning; Online assessment; technological devices.
PENINGKATAN AKTIVITAS BELAJAR IPS MELALUI PENERAPAN STRATEGI BERMAIN PERAN PADA SISWA KELAS VIII.B SMP NEGERI 1 KERUAK
Authors: Jamiluddin Jamiluddin , Purwati Purwati , Gemilang Sabrang Gilang 
Published: November 2022

Tujuan Penelitian Tindakan Kelas ini adalah untuk meningkatkan aktifitas belajar Mata Pelajaran IPS pada siswa kelas VIII B SMP Negeri 1 Keruak Kabupaten Lombok Timur dengan menggunakan strategi “Bermain Peran”.

Penelitian Tindakan Kelas ini dilaksanakan dengan menggunakan dua siklus, siklus 1 terdiri dari 2 kali pertemuan dan siklus 2 terdiri dari 1 kali pertemuan dengan jumlah siswa 40 orang. Data dalam penelitian ini berupa kegiatan guru, aktivitas belajar siswa, dan respon siswa dalam kegiatan belajar mengajar. Pengumpulan data dalam penelitian ini menggunakan observasi/pengamatan, angket, wawancara, catatan lapangan dan dokumentasi. Analisa data dalam penelitian ini dilakukan secara analisis kualitatif.

Hasil penelitian menunjukkan bahwa, kegiatan pembelajaran yang dilakukan oleh guru dapat dirumuskan sebagai berikut : Perencanaan pembelajaran, ada peningkatan dari 70% pada siklus I menjadi 80 % pada siklus II. Sedangkan pelaksanaan pembelajaran yang dilakukan oleh guru juga mengalami peningkatan dari 80 % pada siklus I menjadi 95 % pada siklus II. Aktifitas belajar siswa mengalami peningkatan, pada siklus I sebesar 67%, menjadi 83 %, dalam siklus II. Sedangkan respon siswa terhadap kegiatan belajar mengajar dapat diuraikan sebagai berikut : kualifikasi yang menyatakan tidak senang sudah tidak ada, baik pada siklus I maupun pada siklus II. Sedangkan yang menyatakan kualifikasi kurang senang menunjukkan penurunan dari 6 siswa (15 %) pada siklus I, menjadi 2 siswa ( 5%) pada siklus II. Kualifikasi yang menyatakan senang tidak mengalami kenaikan dari 25 siswa (62,5 %) pada siklus I, menjadi 25 siswa (62,5 %) pada siklus II. Kualifikasi yang menyatakan senang sekali mengalami kenaikan dari 9 siswa (22,5%) pada siklus I, menjadi 13 siswa (32,5%) pada siklus II. Hipotesis tindakan yang menyatakan bahwa “jika strategi ‘Bermain Peran’ digunakan dalam pembelajaran mata pelajaran Mata Pelajaran IPS, maka aktifitas belajar siswa kelas VIII SMP Negeri 1 Keruak, Kabupaten Lombok Timur akan meningkat”, dapat diterima.
POLÍTICA INDIGENISTA DE CONTENÇÃO PARA CATEQUIZAÇÃO: FORMAS DE RETERRITORIALIZAÇÃO DOS GAVIÃO
Authors: Júnior Ribamar Ribeiro , Gomes da Silva Rayane 
Published: November 2022

O presente trabalho tem objetivo desvelar as estratégias da catequese e da evangelização dos missionários entre o início dos anos sessenta e meados dos anos setenta do século XX junto aos “Gavião”. Estas reflexões são parte de duas pesquisas etnográficas produzidas a partir da inserção dos pesquisadores na Terra Indígena Mãe Maria. Argumentamos que o contato sistemático foi seguido por um projeto de catequização/evangelização, investigamos essa relação com o território e a interpretação de diversos processos desta trajetória com a forte violência Estatal. Apresentamos neste artigo reflexões a partir dessa analise etnohistórica, com base nos dados das nossas pesquisas e com uma leitura mais contemporânea a partir da realidade dos “Gavião” vivenciada pela leitura etnográfica da documentação.
Excess Mortality From Non–COVID-19 Causes During the COVID-19 Pandemic in Philadelphia, Pennsylvania, 2020–2021
Authors: Todd Megan , Scheeres Annaka 
Published: November 2022

Objectives. To estimate excess mortality from non–COVID-19 causes during the COVID-19 pandemic in Philadelphia, Pennsylvania, and understand disparities by race/ethnicity, age, and sex. Methods. We used Poisson regression models of weekly deaths using data from Pennsylvania’s vital registration system (2018–2021). Results. There was significant excess mortality as a result of heart disease, homicide, diabetes, drug overdoses, traffic crashes, and falls in 2020–2021; the burden of this excess non–COVID-19 mortality fell on non-Hispanic Black Philadelphians. Among younger non-Hispanic Black men, homicide and drug overdoses were responsible for 54% and 18% of excess deaths—more than COVID-19 (17%). For younger non-Hispanic Black women, drug overdoses accounted for 51% of excess deaths, whereas COVID-19 accounted for 40%. Conclusions. Excess mortality was not solely caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2; the causative agent of COVID-19), particularly at younger ages. Indirect pandemic mortality exacerbated prepandemic disparities by race/ethnicity. Public Health Implications. Excess mortality as a result of non–COVID-19 causes may reflect indirect pandemic mortality. National cause-of-death data lag behind local cause-of-death data; local data should be examined as an early indication of trends and disparities. Public health practitioners must center health equity in pandemic response and planning. (Am J Public Health. 2022;112(12):1800–1803. https://doi.org/10.2105/AJPH.2022.307096 )
Strain Field Evolution and Constitutive Model of Coal considering the Effect of Beddings
Authors: Wang Tao , Zhang Weizhong , Zhao Hongbao , Ge Lina , Li Wenpu , Zhang Huan 
Published: November 2022

Abstract
In order to study the bedding effect of coal and rock deformation, the surface deformation fields of coal and rock at different bedding angles were obtained by means of digital image correlation (DIC). By optimizing the statistical index describing the nonuniformity of strain field, the initiation and evolution characteristics of deformation localization were analyzed quantitatively. The concepts of equivalent cohesive force and equivalent tensile strength were put forward, and a transverse isotropic constitutive model of coal and rock was established. The results show that the maximum shear deformation field of uniaxial compressed coal and rock in parallel bedding is more likely to show the three-stage characteristics of uniform stage, localization stage, and failure stage. In the vertical and parallel bedding directions, the modified statistical index curve of coal and rock in the process of uniaxial compression shows typical two-stage characteristics. When loading perpendicular to bedding, the starting stress of deformation localization of coal and rock is closer to the peak strength, and when loading parallel to bedding, coal and rock are easier to show localization characteristics.
Prognostic Prediction Models for Postoperative Patients with Stage I to III Colorectal Cancer: A Retrospective Study Based on Machine Learning Methods
Authors: Ji Xiaolin , Xu Shuo , Li Xiaoyu , Xu Jinhuan , Guo Yingjie , Tian Zibin 
Published: November 2022

Abstract
Background
To utilize the patient, tumor, and treatment features and compare the performance of machine learning algorithms, develop and validate models to predict overall, disease-free, recurrence-free, and distant metastasis-free survival, and screen important variables to improve the prognosis of patients in clinical settings.
Methods
More than 1,000 colorectal cancer patients who underwent curative resection were grouped according to 4 survival times (further categorized by 3- and 5-year) and divided into training sets and testing sets (9:1). Each 3-catergory survival time was predicted by 4 machine learning algorithms. The area under the receiver operating characteristic curve (AUC) and average precision (AP) were our accuracy indicators. Vital parameters were screened by multivariate regression models. To achieve better prediction of multi-categorized survival times, we performed 10-fold cross-validation except for the recurrence-free survival model (5-fold cross-validation). We iterated 1000 times after hyperparameter optimization.
Results
The best AUCs were all greater than 0.90 except for the overall survival model (0.86). The best AP of the disease-free and distant metastasis-free survival models was 82.7%. The models performed well. Some of the important variables we screened were widely used important predictors for colorectal cancer patients’ prognoses, while others were not. Regarding algorithm performance, Logistic Regression, Linear Discriminant Analysis, and Support Vector Machine were chosen for recurrence-free and distant metastasis-free, overall, and disease-free models.
Conclusions
We constructed an independent, high-accuracy, important variable clarified machine learning architecture for predicting 3-catergorized survival times. This architecture might be a vital reference when managing colorectal cancer patients.
Implementing organized colorectal cancer screening programs – Protocol for a systematic review of determinants and strategies
Authors: Albers Bianca , Auer Reto , Caci Laura , Nyantakyi Emanuela , Plys Ekaterina , Podmore Clara , Riegel Franziska , Selby Kevin , Walder Joel , Clack Lauren 
Published: November 2022

Abstract
Background:
With a high mortality of 12.6% of all cancer cases, colorectal cancer (CRC) is a substantial burden of disease in Europe. In the past decade, more and more countries have introduced organized colorectal cancer screening programs, making systematic screening available to entire segments of a population, typically based on routine stool tests and/or colonoscopy. While the effectiveness of organized screening in reducing CRC incidence and mortality has been confirmed, studies continuously report persistent program implementation challenges. This systematic review will synthesize the literature on organized colorectal cancer screening programs. Its aim is to understand what is currently known about the barriers and facilitators, that influence the implementation of these programs, and about the implementation strategies used to navigate these determinants.
Methods:
A systematic review of primary studies of any research design will be conducted. CINAHL, Cochrane, EMBASE, International Clinical Trials Registry Platform, MEDLINE, PsycINFO and Scopus will be searched. Websites of (non-)government health care organizations and websites of organizations affiliated with authors of included studies will be screened for unpublished evaluation reports. Existing organized CRC screening programs will be contacted with a request to share program-specific grey literature. Two researchers will independently screen each publication in two rounds for eligibility. Included studies will focus on adult populations involved in the implementation of organized CRC screening programs and contain information about implementation determinants/ strategies. Publications will be assessed for their risk of bias. Data extraction will include study aim, design, location, setting, sample, methods, and measures; program characteristics; implementation stage, framework, determinant, strategies, and outcomes; and service and other outcome information. Findings will be synthesized narratively using the three stages of thematic synthesis.
Discussion:
With its sole focus on the implementation of organizedCRC screening programs, this review will help to fill a central knowledge gap in the literature on colorectal cancer screening. Its findings can inform the decision making in policy and practice needed to prioritize resources for establishing new and maintaining existing programs in the future.
Systematic review registration
PROSPERO (CRD42022306580)
Structured Inverted-File k-Means Clustering for High-Dimensional Sparse Data
Authors: Aoyama Kazuo , Saito Kazumi 
Published: November 2022

Abstract
This paper presents an architecture-friendly k-means clustering algorithm referred to as SIVF for a large-scale and high-dimensional sparse data set. Algorithm efficiency on time is often measured by the number of costly operations such as similarity calculations. In practice, it depends greatly on how an algorithm adapts to an architecture of the computer system which the algorithm is executed on. Our proposed SIVF is carefully designed so as to operate at high speed and suppress memory usage on modern CPU architectures. It exploits a structured inverted-file for a mean set with an invariant centroid-pair based filter (ICP) to decrease the number of similarity calculations in an architecture-friendly manner. The structured inverted-file with the ICP effectively reduce instructions as well as similarity calculations, suppressing pipeline hazards that may cause pipeline stalls. We demonstrate in our experiments on real large-scale document data sets that SIVF operates at higher speed and with lower memory consumption than existing algorithms. Our performance analysis reveals that SIVF works at high speed by suppressing performance degradation factors of the number of instructions, cache misses, and branch mispredictionsrather than less similarity calculations.
The 26S proteasome in Entamoeba histolytica: Functional annotation and modelling of beta4-beta5 subunits
Authors: Joshi Nidhi , Hosen SK Yasir , Narooka Anil Raj , Gourinath S. , Tiwari Swati 
Published: November 2022

Abstract
Background: Proteasomes are conserved proteases that are crucial for proteostasis in eukaryotes. They are promising drug targets for protozoan parasites. Despite this, the 26S proteasomes of the protozoan parasite Entamoeba histolytica has not received much attention. This study reports a comprehensive bioinformatics analysis of the 26S proteasome subunits of Entamoeba histolytica and related Entamoeba species.
Results: While showing overall conservation, critical substitutions in structurally and functionally important residues were observed in both regulatory (RP) and core particle (CP) subunits. Comparative sequence analysis suggests that the substrate translocation channel of E. histolytica has a changed polarity, and is possibly wider, compared to host proteasomes. The proteolytic subunits show differences in the substrate binding sites, especially the S1 and S3 binding pockets of the b1 subunit, that show T22M, A27V, T31K R45T substitutions suggesting differences in size and charge of the pockets. Similarly, b2 has T52L and E22V and b5 has A22R, A27S, S115D and E116G substitutions. These changes in the substrate binding pockets suggest differences in substrate preference and susceptibility to inhibitors compared to host proteasomes. Computational models of β4 and β5 subunits, and a docked β4-β5 model were developed. A binding pocket between β4-β5, similar to that of Leishmania tarentolae was observed. Selective inhibitors for visceral leishmaniasis, LXE408 and compound 8, docked well to this pocket.
Conclusions: This sequence based analysis predicts potential points of differences from the host proteasomes that can be experimentally tested, and can be utilized to develop selective inhibitors against E. histolytica.