Miracle-dz/UniFAR-FTUs huggingface dataset:
Adaptive sampling methods via machine learning for materials screening

ABSTRACT High-throughput virtual screening by using a combination of first-principles calculations and Bayesian optimization (BO) has attracted much attention as a method for efficient material exploration. The purpose of the virtual screening is often to search for the materials whose properties meet a certain target criterion, while the conventional BO aims to find the global extremum. Some recent works use the conventional BO by converting target properties for such motivation. On the other hand, an adaptive sampling method, where the acquisition function is based on the probability that a data point achieves a target property within a specific range, is suggested previously [Kishio et al., Chemom. Intell. Lab. Syst. 127, 70 (2013)]. In this paper, we demonstrate that such adaptive sampling is effective for the exploration of the materials whose properties meet target criteria. We conducted simulations of material exploration using an in-house database constructed by first-principles calculations and compared the performance of the adaptive sampling and conventional BO approaches. Furthermore, we evaluate and discuss the performance of acquisition functions extended to multi-objective problems for material exploration, considering multiple-target properties simultaneously. Graphical abstract
Determinants of Innovation Frequency in SMEs: Evidence from Ambattur Industrial Cluster

Cluster-based industrial development has been pursued by policymakers in India. It emphasised an innovation-led path to development because of its potential of generating high-quality and technologically advanced jobs with decent wages. Continuous innovation is one of the main factors which can sustain competitive advantage in small and medium enterprises (SMEs). Hence in this article, we study how innovation frequency is influenced by various factors such as entrepreneurial characteristics, firm and its linkages with various stakeholders. The study was conducted among 160 randomly selected SMEs from the database of primary Association of Ambattur Industrial Cluster Members, AIEMA-Ambattur Industrial Estate Manufacturers Association. Primary data was collected through a structured questionnaire given to the decision-makers of each SME unit. Multinomial logistic regression was carried out on the data with innovation frequency as the dependent variable. The result of the study showed that factors such as entrepreneurial intention, entrepreneur type, firm’s life cycle, firm’s age, firm’s investment level and linkage with research institutions have a highly significant effect on innovation frequency and factors such as entrepreneur education, firm’s ownership structure, industry type, firm’s size and linkages with customers, government, universities, technical institutions also have a positive significant effect of increasing the innovation frequency.
Finding Mesolithic Sites: A Multichannel Ground-Penetrating Radar (GPR) Investigation at the Ancient Lake Duvensee

The shift to the early Holocene in northern Europe is strongly associated with major environmental and climatic changes that influenced hunter-gatherers’ activities and occupation during the Mesolithic period. The ancient lake Duvensee (10,000–6500 cal. BCE) has been studied for almost a century, providing archaeological sites consisting of bark mats and hazelnut-roasting hearths situated on small sand banks deposited by the glacier. No method is yet available to locate these features before excavation. Therefore, a key method for understanding the living conditions of hunter-gatherer groups is to reconstruct the paleoenvironment with a focus on the identification of areas that could possibly host Mesolithic camps and well-preserved archaeological artefacts. We performed a 16-channel MALÅ Imaging Radar Array (MIRA) system survey aimed at understanding the landscape surrounding the find spot Duvensee WP10, located in a hitherto uninvestigated part of the bog. Using an integrated approach of high-resolution ground radar mapping and targeted excavations enabled us to derive a 3D spatio-temporal landscape reconstruction of the investigated sector, including paleo-bathymetry, stratigraphy, and shorelines around the Mesolithic camps. Additionally, we detected previously unknown islands as potential areas for yet unknown dwelling sites. We found that the growth rates of the islands were in the order of approximately 0.3 m2/yr to 0.7 m2/yr between the late Preboreal and the Subboreal stages. The ground-penetrating radar surveying performed excellently in all aspects of near-surface landscape reconstruction as well as in identifying potential dwellings; however, the direct identification of small-scale artefacts, such as fireplaces, was not successful because of their similarity to natural structures.
Simulation of process of 14-15 years old girls’ training of light athletic and gymnastic exercises

Purpose: to optimize physical exercises’ training regiment in educational process of 14-15 years old girls. Material: in experimentgirls of 14 years age (n=24) and 15 years (n=24) participated. The plan of factorial experiment was used. Results: we have shown influence of quantity of exercises’ repetitions (Х 1) and rest intervals (Х 2) on effectiveness of physical exercises’ training. We have offered complex approach to studying of objects, which admits simultaneous varying of several factors for assessment of their interactions’ influence. Simultaneous varying of factors by special program ensured studying of each of them in different conditions. It permitted to receive more reliable conclusions, suitable for changeable conditions. Conclusions: it was established that increase of training process’s effectiveness is possible on the base of analysis of regressive models, calculation of optimal modes of physical exercises’ fulfillment in process of their mastering at school physical culture lessons.
Hf(OTf)4-Catalyzed Three-Component Synthesis of N-Carbamate-Protected β-Amino Ketones

Hafnium(IV) triflate (Hf(OTf)4) has been identified as a potent catalyst for the direct three-component synthesis of β-carbamate ketones. This new method, featuring a low catalyst loading, fast reaction rate, and solvent-free conditions, provided facile access to a diversity of carbamate-protected Mannich bases. A mechanistic investigation indicated that the three-component reaction proceeds via sequential aldol condensation and aza-Michael addition, but not the Mannich-type pathway.
A fast and intuitive method for calculating dynamic network reconfiguration and node flexibility

Dynamic interactions between brain regions, either during rest or performance of cognitive tasks, have been studied extensively using a wide variance of methods. Although some of these methods allow elegant mathematical interpretations of the data, they can easily become computationally expensive or difficult to interpret and compare between subjects or groups. Here, we propose an intuitive and computationally efficient method to measure dynamic reconfiguration of brain regions, also termed flexibility. Our flexibility measure is defined in relation to an a-priori set of biologically plausible brain modules (or networks) and does not rely on a stochastic data-driven module estimation, which, in turn, minimizes computational burden. The change of affiliation of brain regions over time with respect to these a-priori template modules is used as an indicator of brain network flexibility. We demonstrate that our proposed method yields highly similar patterns of whole-brain network reconfiguration (i.e., flexibility) during a working memory task as compared to a previous study that uses a data-driven, but computationally more expensive method. This result illustrates that the use of a fixed modular framework allows for valid, yet more efficient estimation of whole-brain flexibility, while the method additionally supports more fine-grained flexibility analyses restricted to biologically plausible brain networks.
Distributed accountability: picking a carbon price for cost–benefit analysis

ABSTRACT Despite general disagreement over what the most suitable monetary value for a carbon price is, one particular carbon price somehow became the most commonly used price in cost–benefit analysis in the transport sector in Norway for a short period. This article examines how that came about by tracing that particular carbon price through several documents over the course of ten years. In understanding how the carbon price could travel, this study looks at the carbon price and its movements as a sequence of detachments, what I call ‘price picking. ’ The study shows how a distribution of accountability stabilized the carbon price, and that certain guiding principles in the field of economics took part in steering and maintaining the carbon price. The study concludes that the distribution of accountability through price picking is both an expression of, and a response to, price realization being both a moral and political practice.
Environmental chemical exposures and breast cancer

As a hormone-sensitive condition with no single identifiable cause, breast cancer is a major health problem. It is characterized by a wide range of contributing factors and exposures occurring in different combinations and strengths across a lifetime that may be amplified during periods of enhanced developmental susceptibility and impacted by reproductive patterns and behaviours. The vast majority of cases are oestrogen-receptor positive and occur in women with no family history of the disease suggesting that modifiable risk factors are involved. A substantial body of evidence now links oestrogen-positive breast cancer with environmental exposures. Synthetic chemicals capable of oestrogen mimicry are characteristic of industrial development and have been individually and extensively assessed as risk factors for oestrogen-sensitive cancers. Existing breast cancer risk assessment tools do not take such factors into account. In the absence of consensus on causation and in order to better understand the problem of escalating incidence globally, an expanded, integrated approach broadening the inquiry into individual susceptibility breast cancer is proposed. Applying systems thinking to existing data on oestrogen-modulating environmental exposures and other oestrogenic factors characteristic of Westernisation and their interactions in the exposure, encompassing social, behavioural, environmental, hormonal and genetic factors, can assist in understanding cancer risks and the pursuit of prevention strategies. A new conceptual framework based on a broader understanding of the “system” that underlies the development of breast cancer over a period of many years, incorporating the factors known to contribute to breast cancer risk, could provide a new platform from which government and regulators can promulgate enhanced and more effective prevention strategies.
Eugenol-Preconditioned Mesenchymal Stem Cell-Derived Extracellular Vesicles Promote Antioxidant Capacity of Tendon Stem Cells In Vitro and In Vivo

Tendon stem cells (TSCs) are often exposed to oxidative stress at tendon injury sites, which impairs their physiological effect as well as therapeutic application. Recently, extracellular vesicles (EVs) derived from bone marrow mesenchymal stem cells (BMSCs) were shown to mediate cell protection and survival under stress conditions. The function of BMSC-EVs may be affected by pretreatment with various factors such as eugenol (EUG)—a powerful antioxidant. In our previous study, we found that H2O2 significantly impaired TSC proliferation and tenogenic differentiation capabilities. Apoptosis and intracellular ROS accumulation in TSCs were induced by H2O2. However, such H2O2-induced damage was prevented by treatment with EUG-BMSC-EVs. Furthermore, EUG-BMSC-EVs activated the Nrf2/HO-1 pathway to counteract H2O2-induced damage in TSCs. In a rat patellar tendon injury model, the ROS level was significantly higher than that in the normal tendon and TSCs not pretreated showed a poor therapeutic effect. However, EUG-BMSC-EV-pretreated TSCs significantly improved tenogenesis and matrix regeneration during tendon healing. Additionally, the EUG-BMSC-EV group had a significantly improved fiber arrangement. Overall, EUG-BMSC-EVs protected TSCs against oxidative stress and enhanced their functions in tendon injury. These findings provide a basis for potential clinical use of EUG-BMSC-EVs as a new therapeutic vehicle to facilitate TSC therapies for tendon regeneration.
Analisis Faktor Penyebab Rendahnya Minat Belajar Siswa Terhadap Mata Pelajaran Matematika di MTs Ulul Albab

This study aims to analyze the factors that cause low interest in students' learning in mathematics at MTs Ulul Albab. The method used in the research is the survey method. The research technique was carried out by distributing questionnaires which were then analyzed descriptively. Questionnaire consists of 24 items related to 1) feelings (11 questions), 2) attention in learning (5 questions), and 3) interest in the material and the teacher (8 questions), with 2 alternative answers to the questionnaire namely "Yes" and "No". The population of this study were all MTUL Ulul Albab students, while the sample was 60 students from various grade levels, consisting of 30 VII grade students, 30 VIII grade students, and 30 IX grade students. The results showed that the causes of low student learning interest in mathematics subjects were influenced (41.53%) at a moderate level enough to determine the low interest in learning mathematics, this condition is expected to increase again for the future
‘Losing the illusion of control and predictability of life’: experiences of grief and loss among ageing US adults during the COVID-19 pandemic

Abstract Bereavement and grief are frequently experienced during the COVID-19 pandemic given widespread mortality. However, losses extend beyond deaths to include cancelled plans and routines, separation from family and friends, and unemployment. It is essential to better understand the multifaceted and complex losses experienced by older adults throughout the pandemic. We analysed 2,587 open-ended survey responses collected online in May to July 2020 from the COVID-19 Coping Study, a mixed-methods study of US adults aged 55 and older. Participants were on average 67 years old (standard deviation = 7.2), over two-thirds female and largely white. Qualitative thematic analysis identified diverse sources of grief, sadness and loss. Themes ranged from death and bereavement to anticipatory grief, loss of agency, cancelled plans and missed milestones, losing social contact and physical touch, health struggles, loss of normalcy and daily routines, and societal and economic woes. The results highlight the varied and highly personal nature of everyday grief and loss among ageing adults during the COVID-19 pandemic. Sources of grief extended beyond death to include both tangible and intangible losses with expectations of long-term consequences. These findings may inform the development of family and community supports, including mental health services, to address complex subjective experiences of grief and loss since the pandemic onset. Interventions are needed to support healing and hope in vulnerable and resilient ageing populations.
Epidemiological profile and follow-up of patients with pulmonary disease by non-tuberculous mycobacteria in Baixada Santista area, São Paulo

ABSTRACT Objective To present the frequency and species diversity of non-tuberculous mycobacteria, estimate the prevalence of non-tuberculous mycobacterial pulmonary disease, describe the epidemiological profile, and determine the follow-up of patients with non-tuberculous mycobacterial pulmonary disease living in a region with a high burden of tuberculosis. Methods This a retrospective cohort observational study using data records obtained from the Instituto Adolfo Lutz - Santos and from the São Paulo Sistema de Vigilância de Tuberculose do Estado de São Paulo in the period between 2000 and 2009. The studied variables were: socio-demographic characteristics, current and past history of tuberculosis, aspects related to diagnosis, and treatment and associated diseases. Results We included 319 non-tuberculous mycobacteria isolates in the study, corresponding to 257 patients. The species Mycobacterium kansasii (28.5%) and Mycobacterium fortuitum (16.6%) presented the higher occurrence. In 10.9% (24) of the patients, there was a criterion for confirming a case of pulmonary disease due to non-tuberculous mycobacteria. In relation to gender and age, male and individuals over 50 years old were the most frequent. Considering the confirmed cases, 47.8% had a past history of tuberculosis. Conclusion The lack of information about the cases is evident, since pulmonary disease due to non-tuberculous mycobacteria is not mandatory. The therapeutic regimen according to the identified species is fundamental for success in combating the infections caused by non-tuberculous mycobacteria. Besides that, information about the regional epidemiology of pulmonary disease caused by non-tuberculous mycobacteria and the search for associations with other comorbidities are important to establish the correct treatment. In order to improve surveillance of pulmonary diseases by non-tuberculous mycobacteria, we suggest the implantation of a sentinel surveillance and of population-based studies.
TBC1D14 inhibits autophagy to suppress lymph node metastasis in head and neck squamous cell carcinoma by downregulating macrophage erythroblast attacher

Aims: This study aimed to identify the correlation and molecular mechanism between TBC1 domain family member 14 (TBC1D14) and lymph node metastasis (LNM) in head and neck squamous cell carcinoma (HNSCC). Methods: Whole transcriptome sequencing of HNSCC tissues with or without LNM was performed. TBC1D14 expression was quantified in HNSCC tissues. The role of TBC1D14 in HNSCC migration, invasion, autophagy, and LNM was investigated by wound healing, Transwell, western blotting, immunofluorescence, and transmission electron microscopy assays in vitro and in a mouse model in vivo. The correlation between autophagy and LNM was detected by wound healing and Transwell assays in vitro and western blotting in vivo. Mass spectrometry was used to identify the downstream target proteins. The correlation between TBC1D14 expression and macrophage erythroblast attacher (MAEA) expression was identified by qRT-PCR and western blotting assays in vitro and immunohistochemistry in vivo. The gain-of-function strategy was applied to further reveal the role of MAEA in the TBC1D14-induced autophagy of HNSCC cells. Results: TBC1D14 was a co-differentially expressed gene in the sequencing results, The Cancer Genome Atlas Data Portal, and Gene Expression Omnibus databases. TBC1D14 had a lower RNA and protein expression in HNSCC with LNM samples and was a favorable prognostic indicator. TBC1D14 inhibited the migration and invasion of HNSCC in vivo. Mechanistically, TBC1D14-induced autophagy suppression inhibited the migration and invasion of HNSCC. TBC1D14 expression negatively correlated with MAEA expression both in vitro and in vivo. Furthermore, MAEA overexpression could reverse TBC1D14-induced autophagy suppression. Conclusion: TBC1D14 is a novel LNM inhibitor in HNSCC and a favorable prognostic marker. TBC1D14 suppresses autophagy to inhibit LNM in HNSCC by downregulating MAEA expression. The results clarify the molecular mechanism of TBC1D14 in HNSCC.
Dry Eye Disease in Patients With Schizophrenia: A Case-Control Study

Objective To evaluate the clinical features and inflammatory cytokines of dry eye disease (DED) in patients with schizophrenia. Methods This is a case-control study. The modified self-rating depression scale (M-SDS) and the ocular surface disease index (OSDI) were used to evaluate the symptoms of depression and DED, respectively. Lipid layer thickness (LLT), partial blink rate (PBR), meibomian gland loss (MGL), tear break-up time (TBUT), corneal fluorescein staining, Schirmer I-test, and eyelid margin abnormalities were also measured. A multiplex ELISA Quantibody array was used to detect the inflammatory cytokines in the tears of all participants. Results Forty schizophrenic patients and 20 control subjects were included. The mean age was 45.0 ± 9.5 years (range, 22–63 years) in schizophrenic patients and 45.4 ± 16.2 years (range, 23–76 years) in controls (P = 0.914). The ratio of male to female was 1.1 in schizophrenic patients and 1.0 in controls (P = 0.914). Ten women (52.6%) with schizophrenia and 2 (20%) in the control group (P = 0.096) were menopausal or post-menopausal. The OSDI [0.0 (0.0–4.2) vs. 7.3 (2.1–14.6)] and TBUT [4.5 (3.0–6.0) vs. 10.0 (3.5–11.0)] were significantly lower in patients with schizophrenia than in controls (P = 0.003 and P = 0.009, respectively). The rate of MGL [36.5 (17.5–47.5) vs. 8.5 (0.0–17.5)] increased in schizophrenic patients (P < 0.001). Among pro-inflammatory cytokines, the levels of interleukin (IL)-1α, IL-6, IL-11, IL-12A, IL-15, IL-17A, and granulocyte colony-stimulating factor (G-CSF) in tears were elevated in the schizophrenia group (all P < 0.01). Most of the chemokines examined were at increased levels in the tears of schizophrenics (all P < 0.05). The levels of matrix metalloproteinases-9 (MMP-9) and intercellular adhesion molecule-1 (ICAM-1) were also higher in the schizophrenic patients (all P < 0.001). The concentrations of IL-1Ra, tissue-inhibitor of metalloproteinase-1 (TIMP-1), and TIMP-2 in the schizophrenia group were decreased (all P < 0.001). In schizophrenic patients, the level of CCL2 in tears was positively correlated with OSDI (R = 0.34, P = 0.03). The increasing TIMP-1 and decreasing IL-5 were correlated with increasing LLT (R = 0.33, P = 0.035; R = −0.35, P = 0.027, respectively). The level of ICAM-1 was then positively correlated with partial blink rate (PBR) (R = 0.33, P = 0.035). There was a negative correlation between IL-8 and the Schirmer I-test (R = −0.41, P = 0.009). Conclusions Patients with schizophrenia were more likely to experience asymptomatic DED, with mild symptoms and obvious signs. The inflammatory cytokines in the tears of schizophrenic patients differed greatly from that of non-schizophrenic patients.
FAR-FIELD SOUND RADIATION FROM A BAFFLED ELLIPTICAL PISTON USING A LUMPED-PARAMETER MODEL AND SINGULAR VALUE DECOMPOSITION

Determination of the sound pressure field radiated from baffled vibrating pistons can be accomplished by using integral representations. Close-form solutions can be obtained just for a few simple geometries, so numerical integration schemes are usually needed to solve this kind of problems. Unlike the conventional numerical-based methods, the technique discussed here uses the lumped-parameter model to describe the frequency-dependent radiation matrix associated to the vibrating geometry. Subsequent introduction of a propagation matrix allows one to discretize the radiation problem into a matrix equation that relates the sound pressure and surface velocity vectors. Then, SVD can be applied to the propagation matrix to represent the far-field propagating process by considering only a few dominant modes. This can result in a more time-efficient prediction technique to estimate the directivity pattern of a vibrating piston in the low-frequency range. This article discusses how the prediction technique can be used to estimate the sound radiation field from a baffled vibrating elliptical piston as a particular example.