bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molformer: Large Scale Chemical Language Representations Capture Molecular Structure and Properties
Authors: Ross Jerret , Belgodere Brian , Chenthamarakshan Vijil , Padhi Inkit , Mroueh Youssef , Das Payel 
Published: May 2022

Abstract
Predicting the properties of a chemical molecule is of great importance in many applications, including drug discovery and material design. Machine learning-based models promise to enable more accurate and faster molecular property predictions than the current state-of-the-art techniques, such as Density Functional Theory calculations or wet-lab experiments.Various supervised machine learning models, including graph neural nets, have demonstrated promising performance in molecular property prediction tasks. However, the vast chemical space and the limited availability of property labels make supervised learning challenging, calling for learning a general-purpose molecular representation. Recently, unsupervised transformer-based language models pre-trained on large unlabeled corpus have produced state-of-the-art results in many downstream natural language processing tasks. Inspired by this development, we present molecular embeddings obtained by training an efficient transformer encoder model, MoLFormer, which uses rotary positional embeddings. This model employs a linear attention mechanism, coupled with highly distributed training, on SMILES sequences of 1.1 billion unlabeled molecules from the PubChem and ZINC datasets.Experiments show that utilizing the learned molecular representation outperforms existing baselines on downstream tasks, including supervised and self-supervised graph neural net baselines and language models, on several classification and regression tasks from ten benchmark datasets while performing competitively on two others. Further analyses, specifically through the lens of attention, demonstrate that MoLFormer trained on chemical SMILES indeed learns the spatial relationships between atoms within a molecule. These results provide encouraging evidence that the large-scale molecular language models can capture sufficient chemical and structural information to predict various distinct molecular properties, including quantum-chemical properties.
Assessment of Knowledge, Attitude and Practice of Primary Health Care Providers towards Deprescribing in Ethiopia
Authors: Gadisa Diriba Alemayehu , Hailemikael Saron Mulugeta , Gudeta Biruk Mosisa , Bacha Amente Jorise , Mohammed Mustefa Ahmed , Umeta Gurmu Tesfaye , Yabeyu Abdella Birhan , Beressa Tamirat Bekele 
Published: May 2022

Abstract
Background: Deprescribing is a new approach in which healthcare providers try to improve a patient's prescription regimen by removing unnecessary drugs. The study was aimed to assess the knowledge, attitude, and practice of primary health care providers towards deprescribing in Ambo university referral hospital (AURH) and AGH (Ambo general hospital) and identify the perceived barriers that prevent primary health care workers not to practicing deprescribing.Method: A facility-based cross sectional study was done using a structured questionnaire on primary health care professionals from July to September 2021. The data was cleaned, coded, and entered into the SPSS version 20 statistical software for analysis. Descriptive statistics were used to describe the dependent and independent variables.Result: 223 primary health care providers in Ambo, West Shewa zone of Oromia, took part in the study. Among the participants, 155(69.5%) heard about deprescribing; around half 109 (48.9%) of the respondents perceived that deprescribing does well than harm to patients. 147 (65.9%) of the respondents reported that they had consciously practiced deprescribing, and 76 (34.1%) had never consciously practiced yet. Regarding barriers, 85(38.1%) of the respondents said that lack of organizational support followed by lack of clear risk benefits information, lack of time and access make them not to practice. Conclusion: The study showed that the majority of the respondents heard about deprescribing and believed that it is important when drugs’ potential harms out weight their benefits. The majority of the participants said that the involvement of pharmacists in medication review makes them to practice deprescribing.
Intranasal delivery of tetramethylpyrazine alleviates kainic acid-induced hippocampal neuronal death
Authors: Xu Mei , Yi Tingting , Liu Bin , Li Guanghua , Pan Xiaofeng , Liu Jin , Wang Lihua 
Published: May 2022

Abstract
Objective: This study aims to investigate the therapeutic activity and mechanism of tetramethylpyrazine (TMP) in kainic acid (KA)-induced neuronal death.Methods: The epileptic mouse model was induced by kainic acid. Male BALB/c mice were randomized into three groups: control , KA and KA + TMP , 10 mice in each group. In the KA and KA + TMP groups, PBS or TMP was administered through the nasal cavity 15 minutes before KA injection. The time of seizure in each group was recorded and the survival of neurons in mouse hippocampus was observed by immunohistochemistry. The expression of proinflammatory markers (COX-2, TNF-α and IL-1β) in the hippocampus was detected by Real time-PCR. Finally, the induction of p65 NF-κB in CA1 and CA3 regions was analyzed by Western blot. Results: It was found that administration of 2.5 mg/kg TMP could reduce KA-induced neuronal death. TMP suppressed KA-induced gliosis and expression of proinflammatory markers. Meanwhile, the induction of p65 NF-κB was decreased by TMP in KA-treated mouse hippocampus. Conclusion: TMP promotes the survival of neurons in KA-treated mouse hippocampus by inhibiting inflammatory process.
Analysis of circulating tumor DNA to predict risk of recurrence in patients with esophageal and gastric cancers
Authors: Klempner Samuel , Huffman Brandon , Aushev Vasily , Budde Griffin , Chao Joseph , Dayyani Farshid , Hanna Diana , Botta Gregory , Catenacci Daniel , Maron Steven , Krinshpun Shifra , Sharma Shruti , George Giby , Malhotra Meenakshi , Jurdi Adham , Moshkevich Solomon , Aleshin Alexey , Kasi Pashtoon 
Published: May 2022

Abstract
Personalized and tumor-informed, circulating tumor DNA (ctDNA) analysis allows for postoperative risk stratification in patients with curatively treated esophagogastric cancers (EGC). In this retrospective analysis of real-world data, ctDNA levels were analyzed in 295 EGC patients using a personalized multiplex PCR-based next generation sequencing assay. Postoperative ctDNA was significantly associated with shorter recurrence-free survival. In multivariate analyses, ctDNA status was the most significant prognostic factor associated with disease recurrence.
A Retrospective Evaluation of Commodity Management of Sulphadoxine Pyrimethamine + Amodiaquine and Pharmacovigilance during Seasonal Malaria Chemoprevention Campaign in Nigeria
Authors: Rotimi Kunle , Aiden Jimmy , Dabes Chrysanthus , Maduka Kenneth , Oguche Daniel , Fagbemi Babatunde , Oresanya Olusola 
Published: May 2022

Abstract
Background: The seasonal malaria chemoprevention (SMC) campaign provides malaria preventive medicines to healthy eligible children aged 3-59 month in the Sahel region of Africa. The campaign has helped reduce malaria burden among this age group in sub-Sahara Africa, but inadequate data exist on its supply chain management and pharmacovigilance reporting. To better understand its challenges and uncover areas to direct existing resources for commodity security and reporting of medication safety, this research evaluates the commodity management of Sulphadoxine Pyrimethamine + Amodiaquine (SP+AQ), a drug of choice in SMC and pharmacovigilance reporting during the 2019 campaign in 5 Northern states in Nigeria.Methods: A descriptive cross-sectional study design was used, with a total of 1,189 health facilities (HFs) selected using a multi-stage cluster sampling in Jigawa, Katsina, Sokoto, Zamfara and Yobe States. The health facilities (HFs) were assessed using a structured questionnaire for distribution practices, compliance to good storage practices, staff training in pharmacovigilance (PV) and availability of pharmacovigilance reporting forms. Data were collected using the SurveyCTO data collection tool.Results: Overall, inventory tools were available in 92.2% of the HFs. HFs with non-updated inventory tools ranges from 3% in Jigawa to 23% in Sokoto. Delivery documents were not sighted in 22% and 19% of facilities in Katsina and Sokoto states respectively. Storage practices across the facilities were generally fair with the exception of a significant lack of risk mitigation tools like fire extinguishers, with its availability ranging from 9% in Yobe to 38.6% in Jigawa. An observation of sampled tools showed a significant number of entry errors and missing entries. PV forms were available in 84% of the HFs sampled and 91.6% had at least one personnel trained on PV which varied across the states from 95.6% to 67.7% for the reporting tools and 97.3% to 79.2% for health facility workers (HFWs) trained in Jigawa and Sokoto respectively.Conclusions: Commodity management of SP+AQ during SMC implementation in Nigeria is less than optimum and can negatively impact on commodity security during the campaign. A focused capacity building of HFWs responsible for commodity management, provision of fire extinguishers and PV reporting tools will help address the observed gaps in addition to improved supply of commodity management tools to health facilities.
The Biomechanical Evaluation of Plate Matching and Ideal Screw Trajectories on Internal Fixation of Tibial Plateau Fractures: A Finite Element Analysis
Authors: Xiang Chunling , Xie Pusheng , Zeng Canjun , Zhang Ping , Huang Huajun 
Published: May 2022

Abstract
This study was aimed to compare the biomechanical characteristics between the personalized plate system and the existing plate system in the internal fixation of tibial plateau fractures, and to explore the biomechanical advantages of the personalized plate system with matching plate and optimized screw trajectories in the internal fixation of tibial plateau fractures. Schatzker classification I tibial plateau fractures were reconstructed using Unigraphics NX 8.5 software. Four groups of finite element models of Schatzker classification I tibial plateau fractures were simulated. Four kinds of implants were instrumented into the models, including the locking plate with mismatched anatomical shape and non-optimized screw trajectories (group A), the locking plate with mismatched anatomical shape but optimized screw trajectories (group B), the locking plate with matched anatomical shape but non-optimized screw trajectories (group C), and the locking plate with matched anatomical shape and optimized screw trajectories (group D). Loads of compression, rotation and varus-valgus were applied to a reference point coupled of the articular surface of tibial plateau. The biomechanical properties of different fixation methods contain deformation and stress index were compared to explore the influence of matching plate and optimized screw trajectories. As shown in the results, the three improved internal fixation groups (Group B, C and D) can effectively reduce the displacement of internal fixation and fracture end. Compared with group A, the reduction rates of deformation comprehensive index in group B, group C and group D were 0.94%, 0.22%, and 3.23%, respectively, the effect of reducing displacement in group D was the most obvious. On the contrary, the change rates of stress comprehensive index in the improved groups(Group B, C and D) were higher than group A, but the stresses increase were within the safe range. Compared with group A, the increase rates of stress comprehensive index in group B, group C and group D were 115.27%%, 32.77%, and 58.89%, respectively. The stress increase rate of group C was the lowest, followed by Group D. Base on the above results, we believe that matched plate and optimized screw trajectories group can obtain better fixation effect. Combined with the comprehensive stress and deformation index, it can be seen that the fixation effect is the best when plate matching and screw trajectories optimization for the Schatzker classification I tibial plateau fractures. And the influence of screw factor is more important than anatomical matching plate.
Epidemiological Linkages of Diarrheagenic Vibrio Species from Sea water, Seafood and Patients and their Antimicrobial Susceptibility Patterns in Zanzibar, Tanzania
Authors: Kheir Kheir , Mbwele Bernard , Omar Khadija , Damas Modester , Namkinga Lucy A. 
Published: May 2022

Abstract
Background
Vibrio species are reported to cause diarrhea in developing countries, particularly in Africa. The typical species of Vibrio have an association with seawater, seafood and patient stool which have been rarely studied in Zanzibar.
Methods
A cross-sectional study was conducted from October, 2019 to February, 2020. Randomly samples were collected to investigate Vibrio species from seawater, seafood to human and vice versa. The samples were cultured using Thiosulphate - citrate - bile salts-sucrose agar and AMS was done by Kirby – Bauer disc diffusion method.
Results
A total of 303 sample participated in the study (60) 60.0% V. cholerae were identified from seawater, (57) 57.0% from seafood and (20)19.4% from stool. Similarly, 22.0% of V. parahaemolyticus were identified from seawater, 21.0% from seafood and 14.5% from stool. About 12.0% of V. vulnificus were identified from seawater,10.0% from seafood and 4.8% from stool while 6.0% of similar V. alginolyticus from seawater, 5.0% from seafood and 2.9% from stool. All Vibrio spp presented sufficient susceptibility to Chloramphenicol, Ciprofloxacin and Doxycycline with a varying pattern to trimethoprim-sulfamethoxazole.
Conclusion
Vibrio cholerae and V. parahaemolyticus isolates are common causative agents of diarrhea in Zanzibar with reservoir in seawater and seafood. Both species presents sufficient susceptibility response to chloramphenicol, ciprofloxacin and doxycycline.
Effectiveness of a Life Skills Enhancement Program (LSEP-V) for Vocational Students in Thailand: A quasi-experimental study from a middle-income country
Authors: Auapisithwong Suthra , Jungsiragulwit Dutsadee , Mekwilai Wee , Benjaponpitak Amporn 
Published: May 2022

Abstract
Background
Adolescence is a complex maturational and developmental process with diverse variation across individuals and cultures, especially among vocational students. However, implanting life skills can help pass through this portal to adulthood, thus resulting in emotional maturity and the mental capacity to deal with the onslaught of life’s challenges. The purpose of this study was to verify the effectiveness of a Life Skills Enhancement Program for Vocational students (LSEP-V) with the aim to increase the level of well-being and strengths, which in turn would reduce behavioral issues for vocational students aged 15–25 years in Thailand.
Methods
Intervention groups from 22 colleges of both lower and higher level students (n = 1,283) received 10 x 45-60-minute ‘LSEP-V’ sessions. The control group was another 13 colleges of vocational students (n = 499) from nearby areas. All participants completed the Five Well-being Index (WHO-5) and Strength and Difficulties Questionnaire (SDQ) at the pre, post, and three-month follow-up periods. Analysis using one-way ANOVA and t-tests was conducted to examine within the group time effect from the pretreatment to the post-treatment and from the post-treatment to the follow-up.
Results
The mean well-being score on the WHO-5 for the intervention group demonstrated a significant difference across the time (p < 0.001). There were increases from the baseline at both the post intervention (95% CI − 0.811 to − 0.283; p < 0.001) and three-month follow-up (95% CI − 0.763 to − 0.257; p < 0.001). The mean weakness score on the SDQ for the intervention group was significantly decreased at the three-month follow-up (95% CI 0.271 to 1.143; p = 0.002).
Conclusions
The effectiveness of the LSEP-V was verified through this study using a quasi-experimental design on a large sample. It showed a medium-term increase in the well-being among the intervention group compared to the control group.
Apoptin causes apoptosis in HepG-2 cells via Ca2+ imbalance- triggered mitochondrial apoptotic pathway
Authors: Yu Xiaoyang , Wang Tongxing , Li Yue , Li Yiquan , Bai Bing , Fang Jinbo , Han Jicheng , Li Shanzhi , Xiu Zhiru , Liu Zirui , Yang Xia , Li Yaru , Zhu Guangze , Jin Ningyi , Shang Chao , Li Xiao , Zhu Yilong 
Published: May 2022

Abstract
Apoptin is derived from the chicken anemia virus and exhibits specific cytotoxic effects against tumor cells. Herein, we found that Apoptin induced a strong and lasting endoplasmic reticulum (ER) stress response and Ca2+ imbalance, and triggered the mitochondrial apoptotic pathway. The aim of this study was to explore the mechanisms by which Apoptin exhibited anti-tumor effects on the HepG-2 cells. The intracellular level of calcium (Ca2+) was induced by ER stress and determined by electron microscopy, flow cytometry and fluorescence staining. Mitochondrial injury was determined by mitochondrial membrane potential, electron microscopy. Western blotting was used to investigate the levels of key proteins in the ER stress and the apoptotic pathway in the mitochondria. The relationship between Ca2+ level and apoptosis on Apoptin-treating cells was analyzed using Ca2+ chelator (BAPTA-AM), flow cytometry and fluorescence staining. We also investigated the in vivo effects of Ca2+ imbalance on the mitochondrial apoptotic pathway using the tumor tissues xenografted on nude mice. In vitro and in vivo experiments showed that Apoptin caused an imbalance in Ca2+, and increased the expression levels of Smac/Diablo and Cyto-C. In summary, Apoptin induced apoptosis in HepG-2 cells via Ca2+ imbalance-triggered mitochondrial apoptotic pathway. This study provided a new direction for antitumor research in Apoptin.
Deep learning prediction model of drought and flood in summer based on random forest and attention mechanism
Authors: Jie Li , Yuexing Cai , Hong Lu , Long Jin 
Published: May 2022

Abstract
The traditional linear statistical forecast method is often used to address the large inter-annual variation and nonlinear characteristics of summer drought and flood trends in Guangxi, but the forecast accuracy is low. In this study, the inter-annual increment of the average precipitation in August was used to forecast drought and flood trends. By calculating the correlation factor between the forecast and the previous 500 hPa monthly average height field, 81 preliminary forecast factors of the early monthly average circulation field were obtained. First, the random forest algorithm was employed to calculate and rank the importance of the 81 prediction factors and predictors, and the six most important characteristic variable factors were selected as the input of the prediction model of a deep learning long short-term memory (LSTM) network. Second, an attention mechanism was used to provide different attention values to the input variables of the model. Third, a prediction model for the inter-annual increment of average summer precipitation in Guangxi based on random forest and attention mechanism LSTM network (RF-LSTM-Attention) was established. When this prediction model was adopted to predict the average summer precipitation of the eight-year return sample in Guangxi (June–August) from 2013 to 2020, the average absolute percentage error of the model was 9.49%. The relative error percentage in eight years was greater than 30% (30.74%) in only one year (2014) and greater than 15% (19.65%) in another year (2013). The relative error of prediction in the six other years, especially in the years with maximum and minimum precipitation in the eight-year return sample, did not exceed 15%. The study further compared the prediction results of the same eight-year return sample of the prediction model with the LSTM model without the attention mechanism (the introduction factors of the model were the same). Results showed that the average absolute percentage prediction error was 10.88%, the relative error percentage in the same eight-year sample exceeded 30% (43.18%) only in 2014, and the prediction error was greater than that of the RF-LSTM-Attention model. Furthermore, the eight-year return sample forecast error of the forecast model was compared with the forecast results of the linear stepwise regression forecast model (5, 6, and 7 predictor variables were selected). The RF-LSTM-Attention model was approximately doubled and showed better forecast accuracy in qualitative and quantitative forecasting of the average summer precipitation in Guangxi.
Field-resolved spectroscopy approaching ultimate detection sensitivity
Authors: Pupeza Ioachim , Hofer Christina , Gerz Daniel , Fürst Lukas , Högner Maximilian , Butler Thomas , Gebhardt Martin , Heuermann Tobias , Gaida Christian , Maiti Kiran , Huber Marinus , Fill Ernst , Limpert Jens , Krausz Ferenc 
Published: May 2022

Abstract
Electric-field oscillations are now experimentally accessible in the THz-to-PHz frequency range1–11. Their measurement delivers the most comprehensive information content attainable by optical spectroscopy – if performed with high sensitivity. Yet, the trade-off between bandwidth and efficiency associated with the nonlinear mixing necessary for field sampling has so far strongly restricted sensitivity in applications such as field-resolved spectroscopy of molecular vibrations12,13. Here, we demonstrate electric-field sampling of octave-spanning mid-infrared waves in the 18-to-39 THz (600-to-1300 cm-1) spectral region,
with amplitudes ranging from the MV/cm level down to a few mV/cm. Employing powerful short-wave mid-infrared gate pulses14,15, the field-measurement sensitivity approaches within a factor of 4 the ultimate detection limit of capturing all photons in the temporal gate. This combination of detection sensitivity and dynamic range enables optimum use of newly-emerging high-power waveform-controlled infrared sources12,14,16–22 for molecular spectroscopy. In a proof-of concept experiment, we performed broadband quantitative linear spectroscopy of multiple gases over more than 8 orders of magnitude in concentration, at an interaction length of only 45 cm. Our technique brings fast, label-free, quantitative multivariate detection of volatile organic compounds over the entire known physiologically-relevant molecular landscape23,24 within reach.