Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms.

Investigation of Lewis acid-base interactions has been conducted by ab initio calculations and machine learning (ML) models. This study aims to resolve two critical tasks that have not been quantitatively investigated. First, ML models developed from density functional theory (DFT) calculations predict experimental BF3 affinity with Pearson correlation coefficients around 0.9 and mean absolute errors around 10 kJ mol-1. The ML models are trained by DFT-calculated BF3 affinity of more than 3000 adducts, with input features readily obtained by rdkit. Second, the ML models have the capability of predicting the relative strength of Lewis base binding atoms in Lewis polybases, which is either an extremely challenging task to conduct experimentally or a computationally expensive task for ab initio methods. The study demonstrates and solidifies the potential of combining DFT calculations and ML models to predict experimental properties, especially those that are scarce and impractical to empirically acquire.

Liver Impairment and Elevated Aminotransferase Levels Predict Severe Dengue in Vietnamese Children.

BACKGROUND: The degree of liver impairment in children with dengue infection varies from mild to severe injury. Aminotransferase levels may be useful in predicting severe dengue. This study aimed to evaluate the degree of liver impairment and determine whether elevated aminotransferases could be used to discriminate between non-severe and severe dengue in Vietnamese children. METHODS: This was a prospective cohort study of pediatric patients with confirmed dengue infection who were admitted to Can Tho Children's Hospital, Vietnam. The receiver operating characteristic (ROC) curve was used to discriminate the power of Aspartate transaminase (AST) or Alanine transaminase (ALT) to predict severe dengue. RESULTS: Two hundred and thirty confirmed dengue patients were enrolled, including 70% (161) patients with non-severe dengue and 30% (69) with severe dengue. This study indicates that 73.9% of patients had abnormal AST (＞40 U/L), and 34.8% of patients had abnormal ALT (＞40 U/L). The incidence of dengue patients with hepatitis (AST or ALT ≥ 4×ULN) and severe hepatitis (AST or ALT ≥ 10×ULN) were 18.7% and 17.0%, respectively. At a cut-off point of 120 U/L, AST's AUROC, sensitivity, and specificity were 0.93 (95% CI: 0.90-0.96), 82.5%, and 87.3%, respectively. At a cut-off point of 80 U/L, ALT's AUROC, sensitivity, and specificity were 0.89 (95% CI: 0.84-0,93), 87.5%, and 85.2%, respectively, for predicting severe dengue. CONCLUSION: Elevated aminotransferase levels were associated with severe dengue, and AST/ALT were good markers for predicting severe dengue in Vietnamese children.

Quantum Chemistry-Machine Learning Approach for Predicting Properties of Lewis Acid-Lewis Base Adducts.

Synthetic design allowing predictive control of charge transfer and other optoelectronic properties of Lewis acid adducts remains elusive. This challenge must be addressed through complementary methods combining experimental with computational insights from first principles. Ab initio calculations for optoelectronic properties can be computationally expensive and less straightforward than those sufficient for simple ground-state properties, especially for adducts of large conjugated molecules and Lewis acids. In this contribution, we show that machine learning (ML) can accurately predict density functional theory (DFT)-calculated charge transfer and even properties associated with excited states of adducts from readily obtained molecular descriptors. Seven ML models, built from a dataset of over 1000 adducts, show exceptional performance in predicting charge transfer and other optoelectronic properties with a Pearson correlation coefficient of up to 0.99. More importantly, the influence of each molecular descriptor on predicted properties can be quantitatively evaluated from ML models. This contributes to the optimization of a priori design of Lewis adducts for future applications, especially in organic electronics.

Reduced Time to Surgery and Prophylactic Fasciotomy May Result in Improved Outcomes in Popliteal Artery Injuries.

BACKGROUND: Popliteal artery injuries are uncommon and often result in limb loss or long-term limb dysfunction. The aims of this study were (1) to evaluate the association between predictors and outcomes and (2) to validate the rational of systematic early fasciotomy. METHODS: This retrospective cohort study included 122 patients (80% men, n = 100) who underwent surgery for popliteal artery injuries from October 2018 to March 2021 in southern Vietnam. Primary outcomes included primary and secondary amputation. The associations between predictors and primary amputation were analyzed using logistic regression models. RESULTS: Among the 122 patients, 11 (9%) underwent primary amputation, while 2 (1.6%) had secondary amputation. Longer time to surgery was associated with increased odds of amputation (odds ratio = 1.65; 95% confidence interval, 1.2 to 2.2 for every 6 hr). Severe limb ischemia was also associated with a 50-fold increase in the risk of primary amputation (adjusted odds ratio = 49.9; 95% confidence interval, 6 to 418, P = 0.001). Furthermore, 11 patients (9%) without signs of severe limb ischemia and acute compartment syndrome on admission were found to have myonecrosis of at least one muscle compartment during fasciotomy. CONCLUSIONS: The data suggest that among patients with popliteal artery injuries, prolonged time before surgery and severe limb ischemia are associated with increased risk of primary amputation, whereas early fasciotomy may lead to improved outcomes.

Ventilator-Associated Pneumonia Caused by Multidrug-Resistant Gram-Negative Bacteria in Vietnam: Antibiotic Resistance, Treatment Outcomes, and Colistin-Associated Adverse Effects.

BACKGROUND: Ventilator-associated pneumonia (VAP) caused by multidrug-resistant (MDR) gram-negative bacteria (GNB) presents a serious clinical scenario, and there is disagreement regarding the role of colistin in treatment. This study aimed to characterize the antibiotic resistance of MDR GNB and evaluate the treatment outcomes and side effects of colistin in VAP patients caused by MDR GNB, particularly in Vietnam. METHODS: A prospective cohort research was undertaken. We enrolled 136 intubated patients diagnosed with VAP according to the Centers for Disease Control and Prevention (CDC) 2019. Sixty-six individuals with an isolated gram-negative bacterium (Acinetobacter baumannii, Klebsiella pneumoniae, or Pseudomonas aeruginosa) satisfied the European Centre for Disease Prevention and Control (ECDC)'s criteria for multi-antibiotic resistance. RESULTS: GNB resistance was categorized as 10.6% MDR, 63.6% XDR, and 25.8% PDR. GNB were resistant to ß-lactams 80-100%, aminoglycosides 50-86.7%, fluoroquinolones 100% and colistin 2.8-20%. The 28-day mortality rate was 54.5%, and acute kidney injury occurred at 12.1%. There was no statistically significant difference in mortality rate between groups receiving regimens with or without colistin (58.3% and 73.3%, respectively; OR = 1.964; 95%CI 0.483-7.989). Neither was there a statistically significant difference in acute renal damage rate between groups receiving regimens with or without colistin (14.3% and 9.7%, respectively; OR = 1.556; 95%CI 0.34-7.121). CONCLUSIONS: GNB had a high rate of antibiotic resistance to most antibiotics. The addition of colistin to the medication did not show significant differences in renal toxicity or mortality, while colistin resistance was relatively low; larger studies need to be conducted.

Experimental and computational investigation of a green Knoevenagel condensation catalyzed by zeolitic imidazolate framework-8.

ZIF-8 is a highly porous, stable, and abundant surface area material that can be used as an environmentally friendly catalyst for Knoevenagel condensations. The effects of the ratio of the reactants (benzaldehyde (BA):ethyl cyanoacetate (ECA)), reaction temperature, and catalyst concentration were systematically investigated using a ZIF-8 catalyst and water as the solvent. ZIF-8 (3-5 wt%) showed excellent catalytic performance with an almost complete conversion of BA in less than 6 h with a BA:ECA molar ratio of 1:2 at different temperatures. At 60 °C, the BA conversion rate and product selectivity of the reaction reached their highest values after 4 h with a BA:ECA molar ratio of 1:1. When employing 5.0 wt% ZIF-8, almost complete BA conversion was achieved after 3 h at room temperature. ZIF-8 also demonstrated good recyclability with almost no change in its catalytic activity over five cycles. The proposed reaction mechanism is based on the catalytic activity of the basic N sites on the surface of ZIF-8, and is supported by density functional theory calculations. The present approach provides a promising strategy for the construction of simple and environmentally friendly ZIF-8 catalysts.

TensorMoG: A Tensor-Driven Gaussian Mixture Model with Dynamic Scene Adaptation for Background Modelling.

Decades of ongoing research have shown that background modelling is a very powerful technique, which is used in intelligent surveillance systems, in order to extract features of interest, known as foregrounds. In order to work with the dynamic nature of different scenes, many techniques of background modelling adopted the unsupervised approach of Gaussian Mixture Model with an iterative paradigm. Although the technique has had much success, a problem occurs in cases of sudden scene changes with high variation (e.g., illumination changes, camera jittering) that the model unknowingly and unnecessarily takes into account those effects and distorts the results. Therefore, this paper proposes an unsupervised, parallelized, and tensor-based approach that algorithmically works with entropy estimations. These entropy estimations are used in order to assess the uncertainty level of a constructed background, which predicts both the present and future variations from the inputs, thereby opting to use either the incoming frames to update the background or simply discard them. Our experiments suggest that this method is highly integrable into a surveillance system that consists of other functions and can be competitive with state-of-the-art methods in terms of processing speed.

Transmission and serotype features of hand foot mouth disease in household contacts in Dong Thap, Vietnam.

BACKGROUND: Hand, foot and mouth disease (HFMD) has emerged as a major public health issue in Vietnam since 2003. We aimed to investigate the household transmission of HFMD and its causative viruses from 150 households in a high incidence province in Vietnam. METHODS: A longitudinal study was conducted in patients presenting to the provincial hospital with a HFMD-like syndrome, along with their household members between April and August 2014 in Dong Thap Province. Each participant was followed up for 2 weeks. We enrolled 150 patients aged under 15 who were clinically diagnosed with HFMD in Dong Thap Hospital, 600 household members, and 581/600 household members completed the study. All participants were interviewed using a standard questionnaire. Throat swabs and blood samples were taken for molecular detection of viruses and assessment of neutralizing antibodies, respectively. Index cases were defined using a clinical case definition, household contact cases were defined using a similar definition applied to the 2 weeks before admission and 2 weeks after discharge of the index case. Characteristics of index cases, household contacts, the attack rate, serotype features and related factors of HFMD were reported. RESULT: Among 150 index cases, 113 were laboratory confirmed: 90/150 were RT-PCR-positive, 101/142 had a ≥ 4-fold increase of neutralizing antibody against Enterovirus A71 (EV-A71), Coxsackievirus (CV) A6 or CV-A16 across the two samples collected. 80/150 (53%) were males, and 45/150 (30%) were under the age of 1. The predominant serotype was CV-A6, identified in 57/87 (65.5%) of the specimens. No deaths were reported. Among 581 household contacts, 148 were laboratory confirmed: 12/581 were RT-PCR-positive, 142/545 had a ≥ 4-fold increase of neutralizing antibodies against EV-A71, CV-A6 or CV-A16; 4 cases experienced HFMD in the past 4 weeks. Attack rate among household contacts was 148/581 (25.5%). In 7/12 (58%) instances, the index and secondary cases were infected with the same serotype. Having a relationship to index case was significantly associated with EV infection. CONCLUSION: The attack rate among household contacts was relatively high (25.5%) in this study and it seems justified to also consider the household setting as an additional target for intervention programs.

Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling.

Understanding and controlling the optoelectronic properties of organic semiconductors at the molecular level remains a challenge due to the complexity of chemical structures and intermolecular interactions. A common strategy to address this challenge is to utilize both experimental and computational approaches. In this contribution, we show that density functional theory (DFT) calculation is a useful tool to provide insights into the bonding, electron population distribution, and optical transitions of adducts between conjugated molecules and Lewis acids (CM-LA). Adduct formation leads to relevant modifications of key properties, including a red shift in optical transitions and an increase in charge carrier density and charge mobility, compared to the parent conjugated molecules. We show that electron density transfer from the CM to the LA, which was hypothesized to cause the experimental red shift in absorption spectra upon LA binding, can be quantified and interpreted by population analysis. Experimental red shifts in optical transitions for all molecular families can also be predicted by time-dependent DFT calculations with different density functionals. These detailed insights help to optimize a priori design guidelines for future applications.

n-Type Ionic-Organic Electronic Ratchets for Energy Harvesting.

Ionic-organic ratchets are three-terminal electronic devices with asymmetric conductivity of the active layer.  These devices  are capable of generating useful direct current electrical power by converting electromagnetic noise signals available in any environment. In this work, we demonstrate for the first time an n-type ionic-organic ratchet which can generate a current of up to 7.29 µA and power up to 12.5 µW that exceed the values reported for many of the presently state-of-the-art, p-type organic electronic ratchets. We show that n-type ratchets require elimination of electron traps at the SiO2 surface, which is not required in p-type devices. This can be achieved by using a trap-free passivation layer such as benzocyclobutene, where the traditional silane treatment is insufficient. Chemical doping is employed to further fill electron traps in the channel and increase carrier concentration and mobilities. Scanning Kelvin probe force microscopy studies provide evidence of a pn-like rectifying junction in the n-type ratchets fabricated in this work, which inherently differs from the rectification mechanism of previous ionic-organic p-type ratchets.

Factors Influencing Community Event-based Surveillance: Lessons Learned from Pilot Implementation in Vietnam.

Community event-based surveillance aims to enhance the early detection of emerging public health threats and thus build health security. The Ministry of Health of Vietnam launched a community event-based surveillance pilot program in 6 provinces to improve the early warning functions of the existing surveillance system. An evaluation of the pilot program took place in 2017 and 2018. Data from this evaluation were analyzed to determine which factors were associated with increased detection and reporting. Results show that a number of small, local events were detected and reported through community event-based surveillance, supporting the notion that it would also facilitate the rapid detection and reporting of potentially larger events or outbreaks. The study showed the value of supportive supervision and monitoring to sustain community health worker reporting and the importance of conducting evaluations for community event-based surveillance programs to identify barriers to effective implementation.

Solution-Processed Ion-Free Organic Ratchets with Asymmetric Contacts.

Ion-free organic ratchets with asymmetric injecting contacts (AICs) are fabricated using solution-processable organic semiconductors. Scanning Kelvin probe microscopy analysis reveals that the rectifying function is achieved via the "charge pump" mechanism. Electrical characterizations show that the device can readily operate under industrial standard radio frequency and its high-frequency performance may be enhanced through further material/device engineering. The built-in asymmetric feature exempts the devices from the complicated material design, device processing, and performance decay associated with the use of ion/semiconductor blends in ionic-organic ratchets. Thus, the AIC ratchets can deliver a persisting ratchet effect and have excellent material compatibility toward organic semiconductors.

Mesomorphic Behavior in Silver(I) N-(4-Pyridyl) Benzamide with Aromatic π⁻π Stacking Counterions.

Organic semiconductor materials composed of π⁻π stacking aromatic compounds have been under intense investigation for their potential uses in flexible electronics and other advanced technologies. Herein we report a new family of seven π⁻π stacking compounds of silver(I) bis-N-(4-pyridyl) benzamide with varying counterions, namely [Ag(NPBA)2]X, where NPBA is N-(4-pyridyl) benzamine, X = NO3- (1), ClO4- (2), CF3SO3- (3), PF6- (4), BF4- (5), CH3PhSO3- (6), and PhSO3- (7), which form extended π-π stacking networks in one-dimensional (1D), 2D and 3D directions in the crystalline solid-state via the phenyl moiety, with average inter-ring distances of 3.823 Å. Interestingly, the counterions that contain π⁻π stacking-capable groups, such as in 6 and 7, can induce the formation of mesomorphic phases at 130 °C in dimethylformamide (DMF), and can generate highly branched networks at the mesoscale. Atomic force microscopy studies showed that 2D interconnected fibers form right after nucleation, and they extend from ~30 nm in diameter grow to reach the micron scale, which suggests that it may be possible to stop the process in order to obtain nanofibers. Differential scanning calorimetry studies showed no remarkable thermal behavior in the complexes in the solid state, which suggests that the mesomorphic phases originate from the mechanisms that occur in the DMF solution at high temperatures. An all-electron level simulation of the band gaps using NRLMOL (Naval Research Laboratory Molecular Research Library) on the crystals gave 3.25 eV for (1), 3.68 eV for (2), 1.48 eV for (3), 5.08 eV for (4), 1.53 eV for (5), and 3.55 eV for (6). Mesomorphic behavior in materials containing π⁻π stacking aromatic interactions that also exhibit low-band gap properties may pave the way to a new generation of highly branched organic semiconductors.

Event-Based Surveillance at Community and Healthcare Facilities, Vietnam, 2016-2017.

Surveillance and outbreak reporting systems in Vietnam required improvements to function effectively as early warning and response systems. Accordingly, the Ministry of Health of Vietnam, in collaboration with the US Centers for Disease Control and Prevention, launched a pilot project in 2016 focusing on community and hospital event-based surveillance. The pilot was implemented in 4 of Vietnam's 63 provinces. The pilot demonstrated that event-based surveillance resulted in early detection and reporting of outbreaks, improved collaboration between the healthcare facilities and preventive sectors of the ministry, and increased community participation in surveillance and reporting.

Zika preparedness and response in Viet Nam.

The findings and conclusions in this article are those of the authors and do not necessarily represent the official positions of the United States Centers for Disease Control and Prevention.

Cholera returns to southern Vietnam in an outbreak associated with consuming unsafe water through iced tea: A matched case-control study.

BACKGROUND: After more than a decade of steadily declining notifications, the number of reported cholera cases has recently increased in Vietnam. We conducted a matched case-control study to investigate transmission of cholera during an outbreak in Ben Tre, southern Vietnam, and to explore the associated risk factors. METHODOLOGY/PRINCIPAL FINDINGS: Sixty of 71 diarrheal patients confirmed to be infected with cholera by culture and diagnosed between May 9 and August 3, 2010 in Ben Tre were consecutively recruited as case-patients. Case-patients were matched 1:4 to controls by commune, sex, and 5-year age group. Risk factors for cholera were examined by multivariable conditional logistic regression. In addition, environmental samples from villages containing case-patients were taken to identify contamination of food and water sources. The regression indicated that drinking iced tea (adjusted odds ratio (aOR) = 8.40, 95% confidence interval (CI): 1.84-39.25), not always boiling drinking water (aOR = 2.62, 95% CI: 1.03-6.67), having the main source of water for use being close to a toilet (aOR = 4.36, 95% CI: 1.37-13.88), living with people who had acute diarrhea (aOR = 13.72, 95% CI: 2.77-67.97), and little or no education (aOR = 4.89, 95% CI: 1.18-20.19) were significantly associated with increased risk of cholera. In contrast, drinking stored rainwater (aOR = 0.17, 95% CI: 0.04-0.63), eating cooked seafood (aOR = 0.27, 95% CI: 0.10-0.73), and eating steamed vegetables (aOR = 0.22, 95% CI: 0.07-0.70) were protective against cholera. Vibrio cholerae O1 Ogawa carrying ctxA was found in two of twenty-five river water samples and one of six wastewater samples. CONCLUSIONS/SIGNIFICANCE: The magnitude of the cholera outbreak in Ben Tre was lower than in other similar settings. This investigation identified several risk factors and underscored the importance of continued responses targeting cholera prevention in southern Vietnam. The association between drinking iced tea and cholera and the spread of V. cholerae O1, altered El Tor strains warrant further research. These findings might be affected by a number of limitations due to the inability to capture asymptomatic or mildly symptomatic infections, the possible underreporting of personal unhygienic behaviors, and the purposive selection of environmental samples.

Understanding the Device Physics in Polymer-Based Ionic-Organic Ratchets.

High-performance solution-processed ionic-organic ratchets are fabricated using polymer semiconductors. The devices can provide both high short-circuit current and open-circuit voltage at room temperature, and be driven by AC signals with frequencies up to 13.56 MHz. The effects of trap density, mobility, and rectification ratio in the device on short-circuit current are investigated and clarified.

Hole Mobility and Electron Injection Properties of D-A Conjugated Copolymers with Fluorinated Phenylene Acceptor Units.

A novel wide-gap conjugated polymer PhF2,5 (Eg = 1.9 eV) is designed to contain alternating cyclopentadithiophene and difluorophenylene unit with the goal of favoring unipolar organic field effect transistor characteristics. The higher lowest unoccupied molecular orbital energy of PhF2,5 increases the barrier to electron injection, leading to unipolar transport and higher on/off ratios, without sacrificing desirable high hole mobilities.

Biofilm as a redox conductor: a systematic study of the moisture and temperature dependence of its electrical properties.

Some microbial biofilms are electrically conductive. However, the mechanism of electron transport remains unclear. Here, we show that µm-scale long-distance electron transport through electrode-grown Geobacter sulfurreducens biofilms occurs via redox conduction, as determined by electrical measurements performed under varied hydration states and temperatures.

Fluorine substitution influence on benzo[2,1,3]thiadiazole based polymers for field-effect transistor applications.

Four conjugated copolymers with a donor/acceptor architecture comprising 4,4-dihexadecyl-4H-cyclopenta[1,2-b:5,4-b']dithiophene as the donor structural unit and benzo[2,1,3]thiadiazole fragments with varying degrees of fluorination as the acceptor structural units have been synthesized and characterized. It has been shown that the energy levels were decreased after the fluorine substitution. The field-effect charge carrier mobility was similar for all polymers with less than an order of magnitude difference between different acceptor units.