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We present a formalism for accurate estimation of dipole moments using quantum mechanics for complex molecules having conformational degrees of freedom. Dipole moments of complex molecules are often needed for use in correlations for estimating viscosities and other thermophysical properties. However, experimentally measured dipole moments are not available for many molecules, especially those used in proprietary industrial processes and products. Many complex molecules have dipole moments that change significantly in response to the conformation of the molecules. We show that proper accounting of the conformation-dependent dipole moment may be required to achieve an acceptably accurate estimate of the experimental dipole moment and provide recommendations on efficient estimation techniques. We also demonstrate that for molecules with dipole moments above about 1.3 D reasonably accurate estimation of the dipole moment is required for reliable prediction of vapor phase viscosity, whereas estimation of ther...

The aim of this article is to establish molecular decomposition of homogeneous and inhomogeneous Triebel–Lizorkin–Morrey spaces associated to the Hermite operator $$\mathbb {H} \equiv -\Delta +|x|^2$$ on the Euclidean space $$\mathbb {R}^n$$. As applications of the molecular decomposition theory, we show the Triebel–Lizorkin–Morrey boundedness of Riesz potential, Bessel potential and spectral multipliers associated to the operator $${\mathbb {H}}$$. These results generalize the corresponding results in Bui and Duong (J Fourier Anal Appl 21:405–448, 2015).

This study measures the factors influencing the competitiveness of flower production enterprises in Da Lat city. For flower manufacturing enterprises in Da latcity, how to improve the competitive competence in competitive conditions becomes increasingly important. To answer this question, the first thing is to determine the factors affecting the competitive capability of flower manufacturing enterprises in Da Lat city, then measure the influence of these factors on the competitive competence of businesses. The study has identified factors affecting the competitiveness of flower production enterprises, including: technical and technological capacity; financial capacity; organizational capacity of enterprise management; marketing capabilities and brand strength. The official survey was conducted through the investigation of 196 flower producing enterprises in Da Lat city. The research uses the multiple linear regression analysis after assessing the reliability of scales and analyzing exploratory factors. The results show that these factors have a positive impact on competitiveness of the enterprises, in which the financial capacity factor; organizational capacity and brand power play an important role with having a statistically significant level. The study suggests some management implications for enterprises in enhancing their competitiveness in the near future to create a long-term competitive advantage for the flower production and trading enterprises.

The water balance in six selected crops (mung beans, tomatoes, maize, cassava, yam, and sweet potatoes) was determined at the field block scale in the Vietnamese Mekong Delta for two agricultural growing areas. A novel approach for the calculation of water balance was employed, which combined the reference crop evapotranspiration (ETo), derived from four methods, namely, Penman-Monteith, Blaney-Criddle, Thornthwaite, and Turc. The equation of Penman-Monteith is generally considered to be the most representative to calculate the ETo value. The reference crop evapotranspiration for some crops was calculated. The daily ETo ranges from 1.8 to 7.5 mm, while a monthly ETo ranges from 3.5 to 5.0 mm. The calculations of the water balances show that irrigation is necessary for crops grown on raised beds crops during the dry season. The results show a promising approach for evaluating the water regime to satisfy crop water requirements.

Bi2S3, 5 ml EG-Bi2S3, 10 ml EG-Bi2S3 was synthesized by employing solvothermal route. X-ray diffraction, UV-vis absorption, photoluminescence, Raman, scanning electron microscopic studies confirmed the structural, optical, morphological behaviors. The XRD pattern of Bi2S3, 5 ml EG-Bi2S3, 10 ml EG-Bi2S3 correlated well with JCPDS # 65-2435. The crystallite size was found to be 57, 49 and 40 nm. The photoluminescence spectra showed the semiconducting property of the prepared Bi2S3, 5 ml EG-Bi2S3, 10 ml EG-Bi2S3. The absorption spectra of the Bi2S3, 5 ml EG-Bi2S3, 10 ml EG-Bi2S3 nanorods were well matched with the spectra of the previous report. The band gap of the Bi2S3, 5 ml EG-Bi2S3, 10 ml EG-Bi2S3 was calculated to be 1.56, 1.45 and 1.3 eV in reducing order. The morphology of the Bi2S3, 5 ml EG-Bi2S3, 10 ml EG-Bi2S3 samples showed the development of nanorods. 10 ml EG-Bi2S3 sample showed better development of nanorods with the addition of ethylene glycol. The agglomeration was considerably reduced with the mixing of solvent. 10 ml EG- Bi2S3 sample investigated showed 86% of efficiency towards dye degradation. The narrow band gap, defined morphology of 10 ml EG- Bi2S3 made a positive result towards efficient photocatalytic activity.

This is the fourth and last report in the series that make up the comprehensive evaluation project of the implementation of Circles of Support and Accountability in Catalonia. The first chapter summarizes what the Circles Project is about, and its evolution from its beginning to the present, as well as the main results obtained in the previous reports, being mindful of the public that has not yet read them. The Circles model is very young in its application in Catalonia and has been gradually implemented so that it can be introduced as one more resource for the risk management of sexual offenders in our territory. This has been taken into account in the design of the evaluation, which has lasted almost 5 years. We have presented the partial results each year. In each of these partial reports, the priority has been to respond to some of the goals of the evaluation project of this public policy. The main objective pursued by the current report is to evaluate the efficiency and effectiveness of the Circles Project in promoting the social reintegration and the reduction of recidivism of high-risk sex offenders who have participated in the program versus those who have not. To contextualize the data: the population serving a sentence for sexual crimes in 2019 in Catalonia was 659 people, and 20% of them were at high risk of recidivism. Therefore, the population that can be included in programs such as Circles is 132 people, 1.6% of the Catalan prison population in 2019. The study sample is composed of 121 people, of whom 107 have been followed up after release for periods ranging from 2 to 7 years. The study collects data on the rates of prison recidivism (return to prison for a new offence, either accused or sentenced) and penal execution recidivism (being involved in any penal procedure for a new offence). Moreover, recidivism is analyzed for different types of crime (general, violent and sexual).

© 2020 American Chemical Society. As a critical issue in drug development and postmarketing safety surveillance, drug-induced liver injury (DILI) leads to failures in clinical trials as well as retractions of on-market approved drugs. Therefore, it is important to identify DILI compounds in the early-stages through in silico and in vivo studies. It is difficult using conventional safety testing methods, since the predictive power of most of the existing frameworks is insufficiently effective to address this pharmacological issue. In our study, we employ a natural language processing (NLP) inspired computational framework using convolutional neural networks and molecular fingerprint-embedded features. Our development set and independent test set have 1597 and 322 compounds, respectively. These samples were collected from previous studies and matched with established chemical databases for structural validity. Our study comes up with an average accuracy of 0.89, Matthews's correlation coefficient (MCC) of 0.80, and an AUC of 0.96. Our results show a significant improvement in the AUC values compared to the recent best model with a boost of 6.67%, from 0.90 to 0.96. Also, based on our findings, molecular fingerprint-embedded featurizer is an effective molecular representation for future biological and biochemical studies besides the application of classic molecular fingerprints.

© 2019 The Author(s). Background: Since protein-DNA interactions are highly essential to diverse biological events, accurately positioning the location of the DNA-binding residues is necessary. This biological issue, however, is currently a challenging task in the age of post-genomic where data on protein sequences have expanded very fast. In this study, we propose iProDNA-CapsNet - a new prediction model identifying protein-DNA binding residues using an ensemble of capsule neural networks (CapsNets) on position specific scoring matrix (PSMM) profiles. The use of CapsNets promises an innovative approach to determine the location of DNA-binding residues. In this study, the benchmark datasets introduced by Hu et al. (2017), i.e., PDNA-543 and PDNA-TEST, were used to train and evaluate the model, respectively. To fairly assess the model performance, comparative analysis between iProDNA-CapsNet and existing state-of-the-art methods was done. Results: Under the decision threshold corresponding to false positive rate (FPR) ≈ 5%, the accuracy, sensitivity, precision, and Matthews's correlation coefficient (MCC) of our model is increased by about 2.0%, 2.0%, 14.0%, and 5.0% with respect to TargetDNA (Hu et al., 2017) and 1.0%, 75.0%, 45.0%, and 77.0% with respect to BindN+ (Wang et al., 2010), respectively. With regards to other methods not reporting their threshold settings, iProDNA-CapsNet also shows a significant improvement in performance based on most of the evaluation metrics. Even with different patterns of change among the models, iProDNA-CapsNets remains to be the best model having top performance in most of the metrics, especially MCC which is boosted from about 8.0% to 220.0%. Conclusions: According to all evaluation metrics under various decision thresholds, iProDNA-CapsNet shows better performance compared to the two current best models (BindN and TargetDNA). Our proposed approach also shows that CapsNet can potentially be used and adopted in other biological applications.

© 2019 Nguyen-Vo et al. Background: Pseudouridine modification is most commonly found among various kinds of RNA modification occurred in both prokaryotes and eukaryotes. This biochemical event has been proved to occur in multiple types of RNAs, including rRNA, mRNA, tRNA, and nuclear/nucleolar RNA. Hence, gaining a holistic understanding of pseudouridine modification can contribute to the development of drug discovery and gene therapies. Although some laboratory techniques have come up with moderately good outcomes in pseudouridine identification, they are costly and required skilled work experience. We propose iPseU-NCP - an efficient computational framework to predict pseudouridine sites using the Random Forest (RF) algorithm combined with nucleotide chemical properties (NCP) generated from RNA sequences. The benchmark dataset collected from Chen et al. (2016) was used to develop iPseU-NCP and fairly compare its performances with other methods. Results: Under the same experimental settings, comparing with three state-of-the-art methods including iPseU-CNN, PseUI, and iRNA-PseU, the Matthew's correlation coefficient (MCC) of our model increased by about 20.0%, 55.0%, and 109.0% when tested on the H. sapiens (H_200) dataset and by about 6.5%, 35.0%, and 150.0% when tested on the S. cerevisiae (S_200) dataset, respectively. This significant growth in MCC is very important since it ensures the stability and performance of our model. With those two independent test datasets, our model also presented higher accuracy with a success rate boosted by 7.0%, 13.0%, and 20.0% and 2.0%, 9.5%, and 25.0% when compared to iPseU-CNN, PseUI, and iRNA-PseU, respectively. For majority of other evaluation metrics, iPseU-NCP demonstrated superior performance as well. Conclusions: iPseU-NCP combining the RF and NPC-encoded features showed better performances than other existing state-of-the-art methods in the identification of pseudouridine sites. This also shows an optimistic view in addressing biological issues related to human diseases.

© 2019 The Author(s). Background: Enhancers are non-coding DNA fragments which are crucial in gene regulation (e.g. transcription and translation). Having high locational variation and free scattering in 98% of non-encoding genomes, enhancer identification is, therefore, more complicated than other genetic factors. To address this biological issue, several in silico studies have been done to identify and classify enhancer sequences among a myriad of DNA sequences using computational advances. Although recent studies have come up with improved performance, shortfalls in these learning models still remain. To overcome limitations of existing learning models, we introduce iEnhancer-ECNN, an efficient prediction framework using one-hot encoding and k-mers for data transformation and ensembles of convolutional neural networks for model construction, to identify enhancers and classify their strength. The benchmark dataset from Liu et al.'s study was used to develop and evaluate the ensemble models. A comparative analysis between iEnhancer-ECNN and existing state-of-the-art methods was done to fairly assess the model performance. Results: Our experimental results demonstrates that iEnhancer-ECNN has better performance compared to other state-of-the-art methods using the same dataset. The accuracy of the ensemble model for enhancer identification (layer 1) and enhancer classification (layer 2) are 0.769 and 0.678, respectively. Compared to other related studies, improvements in the Area Under the Receiver Operating Characteristic Curve (AUC), sensitivity, and Matthews's correlation coefficient (MCC) of our models are remarkable, especially for the model of layer 2 with about 11.0%, 46.5%, and 65.0%, respectively. Conclusions: iEnhancer-ECNN outperforms other previously proposed methods with significant improvement in most of the evaluation metrics. Strong growths in the MCC of both layers are highly meaningful in assuring the stability of our models.

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In this study, electroless plating of nickel, copper, and silver is applied to stainless steel 316 (SUS316) plate heat exchanger (PHE) to enhance thermal-hydraulic efficiency. The electroless plating experiment was first performed on small samples (30 × 30 × 1 mm) to determine optimum control parameters, i.e. solution concentration, current density, etching time prior to commercial PHE. The characteristics of the coating surfaces were indicated by static contact angle, thermal shock, roughness profile, Vickers hardness, SEM images, and EDS analysis. In order to research the effect of each electroless coating on PHE performance, a single-phase water flow heat transfer experiment was performed. The thermal-hydraulic efficiency was evaluated using the Overall Heat Transfer Coefficient (OHTC), Friction Factor, Number of Transfer Units (NTU), effectiveness and Performance of Evaluation Criterion (PEC). As a consequence, aqua regia solution with a volumetric ratio of 1HNO3: 2HCl: 75H2O, a current density of 0.1 A/cm2 and a 12-min etching were determined to be the optimum process parameters for optimizing surface area and minimizing mass loss. After electroless coating, the surface was completely changed from smooth to rough, resulting in a change from hydrophobicity to hydrophobicity, as well as a change in surface morphology. More significantly, all coated PHEs displayed a substantial increase in their performance, as shown by PEC ranging from 1.21 to 1.30 in the case of Silver-coated PHE, followed by 1.20–1.24 and 1.11–1.15 in the case of Copper and Nickel respectively.

In this study, graphene oxide (GO) sheets were successfully synthesized using two routes: conventional Hummers' (HGO) and modified Hummers' (or Marcano's) (MGO) methods. GO sheets were then assembled with TiO₂ nanoparticles to form nanocomposites (i.e., HGO-TO and MGO-TO). The properties of HGO and MGO and their nanocomposites with TiO₂ were evaluated by Fouriertransform infrared (FTIR), Raman, ultraviolet-visible (UV-Vis) adsorption, and diffuse reflectance (DRS) spectroscopies, X-ray diffraction (XRD), and thermal gravimetric analysis (TGA). The specific surface area, pore volume, and pore size of MGO, determined by Brunauer-Emmett-Teller (BET) equation, were 565 m²g

Este es el cuarto y último informe de la serie que componen el proyecto completo de evaluación de la implementación del Proyecto CerclesCat en Cataluña. El primer capítulo resume en qué consiste el Proyecto CerclesCat y su evolución desde su inicio hasta la actualidad, así como los principales resultados obtenidos en los informes previos, pensando en el público que no los ha leído todavía. El modelo CerclesCat es muy joven en su aplicación y se ha implementado gradualmente para que se introduzca como un recurso más para la gestión del riesgo de delincuentes sexuales en nuestro territorio. Esto se ha tenido en cuenta en el diseño del proyecto de evaluación, que ha durado casi 5 años, y de los que se han ido presentando resultados parciales cada año. En cada uno de estos informes parciales se ha querido dar respuesta prioritariamente a algunos de los objetivos del proyecto de evaluación de esta política pública. El principal objetivo que persigue el actual informe es evaluar la eficiencia y eficacia del Proyecto para la reinserción social y la reducción de la reincidencia de los delincuentes sexuales de alto riesgo que han participado en el programa frente a los que no lo han hecho. Para contextualizar los datos: la población condenada por delitos contra la libertad sexual en el año 2019 en Cataluña eran 659 personas, y de ellas un 20% eran de alto riesgo de reincidencia. Por lo tanto, la población susceptible de incluirse en programas como CerclesCat son 132 personas, el 1,6% de la población penitenciaria catalana del año 2019. La muestra del estudio la componen 121 personas, de las cuales a 107 se les ha podido hacer el seguimiento en libertad en periodos que van de los 2 a los 7 años. El estudio recoge datos sobre las tasas de reincidencia penitenciaria y en ejecución penal y en las diferentes tipologías delictivas (general, violenta y sexual).

With the advancement of science and technology, the use of rooftop space or roof to create a “rooftop garden”/“rooftop garden” or “green roof” has been trendy and is being encouraged in recent years in modern cities. Currently, the use of roof/terrace garden solutions is considered the optimal solution to adapt to the climate change in HCMC. Although there have been many studies on the topic of rooftop gardens, there has not been a single study giving actual survey data on the benefits that rooftop gardening solutions bring to Ho Chi Minh City. In this study, the author goes into depth analysis of the benefits and technical solutions of building roof gardens in Ho Chi Minh City today to adapt to climate change, through the survey and actual measurement. They are the premise for making recommendations and proposing the proper use of the roof. Research methods are implemented: Field survey method, opinion interview method, document analysis to get all important and valuable information with high reliability, as well as collecting the most accurate documents for the research. Research results show the application of the “roof garden” model in architectural works is necessary because it brings many practical benefits to individuals and communities. With the wish of having a green city in the future for Vietnam, it requires the attention of the government and people in the city.

Neural machine translation (NMT) is a popular paradigm used in the task of automatically translating text from a language to another. One of the challenges of NMT is to handle out-of-vocabulary (OOV) and low frequency words. Recent work shows that splitting words into subword units outperforms the classic word-level practice. However, many subword units have been proposed and it is difficult to find the one that is best suited for a language pair. In this paper, we conduct experiments using different subword segmentation methods including Byte Pair Encoding, Character Embedding, and so on in English-Vietnamese translation tasks. Experimental results on our dataset show that subword encoding yields better performance to regular encoding. We also give analyses on the results to suggest which subword method is best suited for English-Vietnamese NMT tasks.

The widespread of fake news and misinformation in various domains ranging from politics, economics to public health has posed an urgent need to automatically fact-check information. A recent trend in fake news detection is to utilize evidence from external sources. However, existing evidence-aware fake news detection methods focused on either only word-level attention or evidence-level attention, which may result in suboptimal performance. In this paper, we propose a Hierarchical Multi-head Attentive Network to fact-check textual claims. Our model jointly combines multi-head word-level attention and multi-head document-level attention, which aid explanation in both word-level and evidence-level. Experiments on two real-word datasets show that our model outperforms seven state-of-the-art baselines. Improvements over baselines are from 6\% to 18\%. Our source code and datasets are released at \texttt{\url{https://github.com/nguyenvo09/EACL2021}}., EACL2021

Aquest és el quart i últim informe de la sèrie que composen el projecte complet d’avaluació de la implementació del Projecte CerclesCat a Catalunya. El primer capítol resumeix en què consisteix el Projecte CerclesCat i la seva evolució des del seu inici fins l’actualitat, així com els principals resultats obtinguts als informes previs, pensant en el públic que no els ha llegit encara. El model CerclesCat és molt jove en la seva aplicació i s’ha implementat gradualment per tal que s’introdueixi com un recurs més per a la gestió del risc de delinqüents sexuals al nostre territori. Això s’ha tingut en compte en el disseny del projecte d’avaluació, que ha durat quasi 5 anys, i dels que s’han anat presentant resultats parcials cada any. En cadascun d’aquests informes parcials s’ha volgut donar resposta prioritàriament a alguns dels objectius del projecte d’avaluació d’aquesta política pública. El principal objectiu que persegueix l’actual informe és avaluar l’eficiència i eficàcia del Projecte per a la reinserció social i la reducció de la reincidència dels delinqüents sexuals d’alt risc que han participat en el programa front els que no ho han fet. Per contextualitzar les dades: la població condemnada per delictes contra la llibertat sexual l’any 2019 a Catalunya eren 659 persones, i d’elles un 20% eren d’alt risc de reincidència. Per tant, la població susceptible d’incloure’s en programes com CerclesCat són 132 persones, l’1,6% de la població penitenciària catalana de l’any 2019. La mostra de l’estudi la composen 121 persones, de les quals a 107 se’ls ha pogut fer el seguiment en llibertat en períodes que van dels 2 als 7 anys. L’estudi recull dades sobre les taxes de reincidència penitenciària i en execució penal i en les diferents tipologies delictives (general, violenta i sexual).

Background: Breast cancer is the leading cause of all cancer deaths in women. Breast self-examination is a simple screening method to detect signs of abnormalities in the breast. It is important for students - the future generation of the country, to be aware of breast self-examination. This paper describes knowledge, attitude and practice about breast self-examination and research factors related to knowledge, attitude and practice about breast self-examination in high school female students. Materials and method: A cross-sectional study was carried out with 415 female students in high schools by multi-stage sampling method, using pre-designed questionnaires. Results: 16.6% of female students meet the requirements of knowledge about breast self-examination, 46.3% of female students meet the requirements of attitude about breast self-examination, and 11.3% of female students have ever done breast self-examination including 59.6% of female students practiced accurately. Factors related to knowledge are living environments, grades, personal or family anamnesis of breast disease; factors related to attitude are grades, personal or family anamnesis of breast disease, knowledge about breast self-examination; factors related to practices are grades, personal or family anamnesis of breast disease, knowledge and attitude about breast self-examination. Conclusion: Given the fact that knowledge, attitude and practice about breast self-examination are low, so it is necessary to improve those for female students on breast self-examination.