bluuebunny/crossref_metadata_2025_split huggingface dataset:
Automated mixing of maximally localized Wannier functions into target manifolds
Authors: Qiao Junfeng , Pizzi Giovanni , Marzari Nicola 
Published: June 2023

Abstract
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these MLWFs have emerged, leading to natural sets of atomic-like orbitals that describe both the occupied states and the lowest-lying unoccupied ones (when the latter can be meaningfully described by bonding/anti-bonding combinations of localized orbitals). For many applications, it is important to instead have MLWFs that describe only certain target manifolds separated in energy between them--the occupied states, the empty states, or certain groups of bands. Here, we start from the full set of MLWFs describing simultaneously all the target manifolds, and then mix them using a combination of parallel transport and maximal localization to construct orthogonal sets of MLWFs that fully and only span the desired target submanifolds. The algorithm is simple and robust, and it is applied to some paradigmatic but non-trivial cases (the valence and conduction bands of silicon, the top valence band of MoS2, the 3d and t2g/eg bands of SrVO3) and to a mid-throughput study of 77 insulators.
Regional features of Boreal summer intraseasonal variability and their relationship with rainfall extremes over Southeast Asia
Authors: Diong Jeong Yik , Abdullah Muhammad Firdaus Ammar Bin , Permana Donaldi , Pura Alvin , Lam Hoang , Xavier Prince 
Published: June 2023

Abstract

A regionally focused index of Boreal summer intraseasonal variability (RISV) modes for southeast Asia is used to study their impact on regional rainfall extremes. Four phases to characterise the northward/northeastward propagation of active and suppressed convective regions are defined, which show a clear and distinct impact on the mean and extreme precipitation
over various sub-regions of Southeast Asia. Northward propagation of convection is strongly coupled to wind convergence at lower atmospheric levels. A threshold-based precipitation feature detection method has been used to describe the changes in precipitation regimes contributing to rainfall extremes. During the convectively active (suppressed) phases over the region, most of the precipitation is linked to enhanced (suppressed) widespread large-scale convective systems and suppressed (enhanced) isolated smaller-scale intense convective systems. Strong links between the slow-evolving RISV and rainfall extremes suggest that improved prediction of the likelihood of rainfall extremes may be feasible beyond the weather prediction time scales.
Automated Pain Recognition in Rabbits
Authors: Feighelstein Marcelo , Ehrlich Yamit , Naftaly Li , Alpin Miriam , Nadir Shenhav , Shimshoni Ilan , Pinho Renata Haddad , Luna Stelio Pacca Loureiro , Zamansky Anna 
Published: June 2023

Abstract
Despite the wide range of uses of rabbits (Oryctolagus cuniculus) as experimental models for pain, as well as their increasing popularity as pets, pain assessment in rabbits is understudied. This study is the first to address automated detection of acute postoperative pain in rabbits. Using a dataset of video footage of n=28 rabbits before (no pain) and after surgery (pain), we present an AI model for pain recognition using both the facial area and the body posture and reaching accuracy of above 87%. We apply techniques of frame selection to better exploit the availability of video data.
The impact of Craniofacial and Dental Osteogenesis Imperfecta manifestations on Oral Health-related Quality of Life of Children and Adolescents
Authors: Pantoja Leticia L Quirino , Carvalho Mariana Candida Vaz , Yamaguti Paulo Marcio , Castro Luiz Claudio , Paula Lilian Marly , Acevedo Ana Carolina 
Published: June 2023

Abstract
Objective: Craniofacial and oral manifestations of Osteogenesis Imperfecta (OI) can affect the functioning of the stomatognathic system and impact the patient’s quality of life. The objective of the study was to evaluate the relationship between craniofacial and oral manifestations and the Oral Health-related Quality of Life (OHRQoL) of OI children and adolescents. Material and
Methods: A total of 30 OI patients aged 8 to 14 years old followed up at the Oral Care Center for Inherited Diseases were enrolled the research. OHRQoL was assessed using the of the Child Perceptions Questionnaire (CPQ) for 8 to 10-year-olds (CPQ) and for 11 to 14-year-olds (CPQ11-14). The relationship between the OHRQoL index and its assessment domains, OI types, and the presence of dentinogenesis imperfecta (DI), class III malocclusion and dental agenesis were evaluated.
Results: The median CPQ score of patients was 5 and there w no significant difference on OHRQoL between children and adolescents, nor associated with the disease severity or the presence of DI. The oral manifestations evaluated did not directly impact the patients’ OHRQoL.
Conclusions: The study demonstrated that perception of OHRQoL is similar for both adolescents and children. The oral symptom was the most relevant domain for the index among patients aged 8 to 14 years while the well-being was the most impacted.
Clinical Relevance: The detailed assessment of OHRQoL in OI patients helps in the development of more qualified treatment strategies focused on the factors with the greatest impact on the patient's life.
An Efficient African Buffalo Optimization Algorithm for Traveling Salesman Problem Using Fuzzy Matrix
Authors: Algaphari Ghaleb H. , Salem Asma'a Hassan 
Published: June 2023

Abstract
African Buffalo Optimization, as a novel evolutionary computing technique, has succeeded in many continuous problems, but research on discrete problems especially combinatorial optimization problem has been done little. In this paper, a modified African Buffalo Optimization (ABO) algorithm was proposed to solve a typical combinatorial optimization problem: Traveling Salesman Problem (TSP), which is a well-known NP-hard problem. Fuzzy Matrices were used to represent the Location and speed of the Buffaloes in ABO and the operators in the original ABO formulas were redefined. Then the algorithm was tested with concrete examples in TSPLIB, experiment shows that the algorithm can achieve good results.
Estimates of Population-level Palliative Care Needs in the UK: Pre-Pandemic and During the Pandemic
Authors: Fantoni Erin Raquel , Wynne Natasha , Finucane Anne M. 
Published: June 2023

Abstract

Background: Existing estimates of palliative care need were produced before the COVID-19 pandemic and estimates across the UK nations had methodological differences. We aim to produce updated, population-level estimates of palliative care need for each of the four UK nations and explore how these changed during the COVID-19 pandemic.
Methods: The study design was a descriptive analysis of routine data. We used a well-established, diagnosis-based methodology which produced minimal estimates of palliative care based on underlying causes of death, intermediate estimates using underlying and contributory causes of death, and maximal estimates which excluded unexpected causes of death. Additional estimates were produced which incorporated deaths involving COVID-19. These methods were applied to official mortality statistics from England, Wales, Scotland, and Northern Ireland for the years 2017 to 2021.
Results: Results were similar across all nations. From 2017-19 for the UK in total, palliative care need was estimated at ~74% (minimal), ~90% (intermediate) and ~96% (maximal) of total deaths, which was broadly consistent with previous studies. In the pandemic years, 2020-21, the minimal estimates remained stable in terms of number of people in need but dropped significantly in terms of proportion of deaths associated with palliative care need (to ~66%) due to the overall increase in mortality and large number of deaths from COVID-19 during the pandemic. The intermediate (~90%) and maximal (~96%) estimates showed an increase in the number of people in need but remained stable in proportion of deaths. When deaths involving COVID-19 were treated as deaths associated with palliative needs, the minimal estimate increased to 77% and intermediate estimates increased to 92%.
Conclusions: In each of the nation of the UK, most people who die will have palliative care needs. Excluding deaths from COVID-19 from population-level estimates of palliative care need risks under-estimating true levels of need in the population, particularly for estimation methodologies that look exclusively at underlying cause mortality data. Future studies which estimate, explore trends in and project population-level palliative care need should explicitly consider how deaths from COVID-19 are factored in.
Assessing Groundwater Vulnerability and Addressing Salinization in the Coastal Region of Ba Ria-Vung Tau Province, Vietnam: An Enhanced DRASTIC Model Approach
Authors: Au Nguyen Hai , Vy Tat Hong Minh , Thuy Hoang Thi Thanh 
Published: June 2023

Abstract
For coastal areas, groundwater aquifers' salinization has intensified due to multiple reasons, e.g., climate changes, continuous groundwater exploitation, and other anthropogenic activities. In Ba Ria – Vung Tau province, the Pleistocene aquifer is an essential source of water supply for drinking, agriculture, and industrial purposes. Thus, a groundwater vulnerability assessment was required. The objective of the study is to estimate groundwater vulnerability against salinization by applying the overlay index model DRASTIC (Depth of water, net Recharge, Aquifer media, Soil media, Topography, Impact of vadose zone, and hydraulic Conductivity) together with geographic information system (GIS). The modified DRASTIC models were applied to improve the consistency of the conventional model with the actual conditions of the study area. The total dissolved solid (TDS) data collected from 31 monitoring boreholes was applied to validate the groundwater vulnerability assessments. The results show that around 0.97%, 84.94%, and 14.09% of areas fall under low, moderate, and high vulnerable zones, respectively. They also confirm the seaward-increasing tendency of vulnerability. The study demonstrates that optimizing a conventional DRASTIC model through Entropy weight modification and integrating the land use layer in the original DRASTIC (DRASTIC-EN-LU) model had the best performance. Among the intrinsic factors, D, I, and LU are the most sensitive parameters in the study area. The accurate assessment of groundwater vulnerability is necessary for control and prevention in the province of Ba Ria-Vung Tau. Findings of this study can help authorities of Ba Ria-Vung Tau province in groundwater protection and decision-making with regards to salinization.
Therioaphis trifolii saliva: a key factor in aphid survival and plant-defense
Authors: Zhu Kaihui , McNeill Mark R. , Zhang Neng , Zhang Daogang , Cai Ni , Liu Rong , Che Wunan , Ullah Hidayat , Tu Xiongbing , Zhang Zehua 
Published: June 2023

Abstract
This study aimed to investigate how Therioaphis trifolii (Monell), a major aphid pest of Medicago sativa, copes with its host’s biochemical defenses. The research involved comparing susceptible and resistant aphid strains on two M. sativa cultivars. Aphid populations were reared separately for several generations on a resistant cultivar (cv. Zhongmu No.1) and a susceptible cultivar (cv. WL343), resulting in R- and S-aphid lines, respectively. The study found that the survival rate of R-aphids on the aphid-resistant Zhongmu No.1 cultivar was significantly higher than that of S-aphids (P=0.039). However, there was no significant difference in the survival of both aphid lines on WL343 (P=0.139). This suggests that when S-aphids and R-aphids infest the host plant, their salivary regulatory capacity on plant defense differs, leading to differences in viability. Further investigation found that treating leaves with saliva collected from aphids reared on cv. Zhongmu No.1 (R-saliva) decreased the repellency and toxicity to aphids subsequently feeding on these plants. In addition, compared with S-aphid infecting and S-saliva leaf infiltration treatment, R-aphid infecting and R-saliva infiltration treatment can activate the SA (Salicylic Acid) signal pathway but inhibit the JA (Jasmonic Acid) signal pathway. This improves the suitability of aphids to the host plant. It is speculated that R-aphids can activate the host plant’s SA pathway and inhibit the JA pathway by secreting S-saliva, thereby reducing the host plant’s defense ability and improving the plant’s fitness. Conversely, S-aphids would activate the JA pathway and inhibit the SA pathway. Overall, these results provide essential support for understanding the regulation of plant defense mechanisms.
An efficient and robust GNSS/LEO joint orbit determination method based on regional ground control sources
Authors: She Haonan , Huang Guanwen , Wang Le , Qin Zhiwei , Xie Shichao , Lai Wen 
Published: June 2023

Abstract
The precise orbit determination (POD) for Global Navigation Satellite Systems (GNSS) generally relies on numerous ground-based observations and heavily depends on the geometry of ground stations. Joint orbit determination (JOD) of GNSS satellites and low Earth orbit (LEO) satellites can largely compensate for the limitations of ground station geometry. In the common JOD, the POD of LEO satellite is mainly processed by the reduced-dynamic approach. However, this approach involves complex calculations and is susceptible to disruptions caused by orbit maneuvering. Therefore, a simplified JOD method is designed that employs kinematic approach to determine the LEO satellites orbit. To validate the effectiveness of the proposed method, the orbit and clock offset of GPS satellites and LEO satellites are jointly estimated utilizing the eight regional ground stations. Eight LEO satellites, including GRACE-C, GRACE-D, SWARM-A, SWARM-B, SWARM-C, SENTINEL-3A, SENTINEL-3B, and JASON-3, are chosen for JOD with GPS satellites. Kinematic POD (KPOD) and reduced-dynamic POD (RDPOD) are employed to determine the LEO orbits in the JOD. The comprehensive performance of JOD using different methods for LEO POD is analyzed in terms of GPS orbit accuracy, GPS clock efficiency, LEO orbit accuracy, and computation time. The results show that applying both KPOD and RDPOD methods for LEO satellites led to a substantial improvement in the quality of GPS orbit and clock offset. The adoption of RDPOD yields superior enhancement and results in higher accuracy of the LEO orbits. However, the overall computation is time-consuming and the performance of JOD declines significantly when LEO satellites undergo orbital maneuvers. Alternatively, when employing KPOD, although the accuracy of the LEO orbits in the JOD is comparatively lower, it offers a substantial reduction in the overall network computation time compared to RDPOD. Moreover, the simplified JOD mode based on LEO KPOD is nearly unaffected by orbital maneuvers of LEO satellites, presenting unique advantages in practical data processing.
Towards a Partial Order Graph for Interactive Pharmacophore Exploration: Extraction of Pharmacophores Activity Delta
Authors: Lehembre Etienne , Giovannini Johanna , Geslin Damien , Lepailleur Alban , Lamotte Jean-Luc , Auber David , Ouali Abdelkader , Cremilleux Bruno , Zimmermann Albrecht , Cuissart Bertrand , Bureau Ronan 
Published: June 2023

Abstract
This paper describes an original approach for extracting outstanding pharmacophores, named PADs (for Pharmacophore Activity Delta), from a chemogenomic dataset (BCR-ABL in our case). This involves building both a partial order graph (POG) and a condensed POG as a first step to finally land on PADs to be assessed. A pharmacophore is a PAD if its quality deviates at least δ standard deviations from the mean of the quality (growth rate value) of its siblings. From 1479 molecules, 377 PADs were extracted. PADs were summarized afterwards by 130 representative PADs with the MMRFS technique. To analyze these PADs, a pharmacophore network was derived, leading to different areas associated with active and inactive molecules. A discussion of some representative key areas is carried out, pointing out some structure–activity relationships (SARs). Cross-validation studies were also carried out with a potential selection of the most stable PADs for SARs.
Exogenous market changes analysis using artificial options volatility
Authors: Maciak Matus , Vitali Sebastiano 
Published: June 2023

Abstract
This paper focuses on market changes due to exogenous effects. The standard implied volatility is shown to be insufficient for a proper detection and analysis of this type of risk. This is mainly because such changes are usually dominated by endogenous effects coming from a specific trading mechanism or a natural market dynamics. A unique methodological approach based on artificial options that always have a constant (over time) maturity is proposed and explicitly defined. The key principle is to use interpolated volatilities that can effectively eliminate instabilities due to the natural market dynamics while the changes caused by the exogenous causes stay preserved. Formal statistical tests for distinguishing significant effects are proposed under different theoretical and practical scenarios. Statistical theory, computational and algorithmic details, and comprehensive empirical comparisons together with a real data illustration are all presented in the paper.
Semi-Decentralized Control of Multi-Robot System for Autonomous Navigation via Multi-Agent Reinforcement Learning
Authors: Lee Youngjoon , Kim Gyeonghwan , Nam Changjoo 
Published: June 2023

Abstract
We consider the navigation problem of multiple mobile robots in a continuous space populated with obstacles. Conventionally, this problem is formulated as multi-robot path planning (MRPP) to generate collision-free paths for all robots. However, MRPP is computationally intractable owing to the involvement of multiple robots in the continuous space resulting in infinite states and actions. Also, the paths from MRPP algorithms need to consider kinematic constraints and dynamics of the robots, further complicating the planning problem. We propose an alternative approach to MRPP for improved run-time efficiency through multi-agent reinforcement learning (MARL) that learns to control the robots directly rather than computing the paths. Our MARL agent receives the information about the environment and generates control inputs to the wheels of the robots. Trained in a simulated environment with three robots and obstacles, each robot gathers the episode trajectories, consisting of observations, actions, rewards through exploring the environment where each robot perceives each other as dynamic obstacles. These trajectories train a homogeneous semi-decentralized policy that incorporates observations of the two nearest robots. The policy can be deployed to more robots, as each only requires the information about nearby robots. Without path computation or kinodynamic constraints, our method efficiently navigates a robot team in an end-to-end manner. Extensive experiments demonstrate its ability to generalize across environments with varying goal locations and obstacle layouts. Also, our method has shown to be capable of navigating more robots without additional training.
Synthesis of new 2-pyridinone and 2-iminochromene derivatives bearing biologically active pyrrole moiety as expected antibacterial and antifungal agents
Authors: Al-Harbi Reem A. K. , Sh Marwa A. M. , Abbas Samir Y. 
Published: June 2023

Abstract
As attempt to cope the microbial drug-resistance, new derivatives of 2-pyridinone and 2-iminochromene with biologically active pyrrole core were designed and synthesized. The 2-pyridone derivatives were synthesized via ring closure of 2-cyano-N'-((1-methyl-1H-pyrrol-2-yl)methylene)acetohydrazide by 1,3-dicarbonyl compound (acetylacetone) or arylidene malononitriles. The 2-iminochromene derivatives were obtained via the cyclocondensation reaction of cyanoacetamide by o-hydroxy aldehyde derivatives to furnish chromene derivatives. The antibacterial and antifungal activities for the synthesized compounds were investigated. All of the 2-pyridinone and 2-iminochromene derivatives showed moderate activity toward both of G -ve and G + ve bacteria (S. aureus).
Assessment of the influence of the chemical and fractional composition of nepheline sludge on the strength properties of sludge soils
Authors: Силецкий В.В. 
Published: June 2023

Вопрос расширения спектра дорожно-строительных материалов, применяемых на лесных дорогах, является одним из наиболее критических в Российской Федерации. Данный факт связан как с экологическим и экономическим аспектом, так и с широкой географией страны. Значительная часть лесных массивов находится в зоне вечной мерзлоты, что требует наличия материалов с более высокими эксплуатационными характеристиками. В исследовании рассматривается вопрос применения нефелинового шлама как альтернативного минерального вяжущего с целью повышения физико-механических характеристик материала для строительства лесных дорог. Проведены рентгенофазовый, химический, гранулометрический анализ материала, а также исследование влияния фракционного состава нефелинового шлама на физико-механические показатели материала. Представленные в исследовании материалы соответствуют ГОСТ по своим физико-механическим характеристикам.
The issue of expanding the range of road-building materials used on forest roads is one of the most critical in the Russian Federation. This fact is connected with both the environmental and economic aspects, as well as with the wide geography of the country. A significant part of the forests are located in the permafrost zone, which requires the availability of materials with higher performance characteristics. The study considers the use of nepheline sludge as an alternative mineral binder in order to improve the physical and mechanical characteristics of the material for the construction of forest roads. X-ray phase, chemical, granulometric analysis of the material was carried out, as well as the study of the effect of the fractional composition of nepheline sludge on the physical and mechanical characteristics of the material. The materials presented in the study comply with standard in terms of their physical and mechanical characteristics.