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Single-step retrosynthesis in organic chemistry increasingly benefits from deep learning (DL) techniques in computer-aided synthesis design. While template-free DL models are flexible and promising for retrosynthesis prediction, they often ignore vital 2D molecular information and struggle with atom alignment for node generation, resulting in lower performance compared to the template-based and semi-template-based methods. To address these issues, we introduce node-aligned graph-to-graph (NAG2G), a transformer-based template-free DL model. NAG2G combines 2D molecular graphs and 3D conformations to retain comprehensive molecular details and incorporates product-reactant atom mapping through node alignment, which determines the order of the node-by-node graph outputs process in an autoregressive manner. Through rigorous benchmarking and detailed case studies, we have demonstrated that NAG2G stands out with its remarkable predictive accuracy on the expansive data sets of USPTO-50k and USPTO-FULL. Moreover, the models practical utility is underscored by its successful prediction of synthesis pathways for multiple drug candidate molecules. This proves not only NAG2Gs robustness but also its potential to revolutionize the prediction of complex chemical synthesis processes for future synthetic route design tasks.

Abstract Metal–organic frameworks (MOFs) are promising candidates for room‐temperature hydrogen storage materials after modification, thanks to their ability to chemisorb hydrogen. However, the hydrogen adsorption strength of these modified MOFs remains insufficient to meet the capacity and safety requirements of hydrogen storage systems. To address this challenge, a highly defective framework material known as de‐MgMOF is prepared by gently annealing Mg‐MOF‐74. This material retains some of the crystal properties of the original Mg‐MOF‐74 and exhibits exceptional hydrogen storage capacity at above‐ambient temperatures. The MgO5 knots around linker vacancies in de‐MgMOF can adsorb a significant amount of dissociated and nondissociated hydrogen, with adsorption enthalpies ranging from −22.7 to −43.6 kJ mol−1, indicating a strong chemisorption interaction. By leveraging a spillover catalyst of Pt, the material achieves a reversible hydrogen storage capacity of 2.55 wt.% at 160 °C and 81 bar. Additionally, this material offers rapid hydrogen uptake/release, stable cycling, and convenient storage capabilities. A comprehensive techno‐economic analysis demonstrates that this material outperforms many other hydrogen storage materials at the system level for on‐board applications.

ObjectiveTo determine the optimum biofilm formation ratio of Gardnerella vaginalis (G. vaginalis) in a mixed culture with Escherichia coli (E. coli).MethodsG. vaginalis ATCC14018, E. coli ATCC25922, as well as five strains of G. vaginalis were selected from the vaginal sources of patients whose biofilm forming capacity was determined by the Crystal Violet method. The biofilm forming capacity of E. coli in anaerobic and non-anaerobic environments were compared using the identical assay. The Crystal Violet method was also used to determine the biofilm forming capacity of a co-culture of G. vaginalis and E. coli in different ratios. After Live/Dead staining, biofilm thickness was measured using confocal laser scanning microscopy, and biofilm morphology was observed by scanning electron microscopy.ResultsThe biofilm forming capacity of E. coli under anaerobic environment was similar to that in a 5% CO2 environment. The biofilm forming capacity of G. vaginalis and E. coli was stronger at 106:105 CFU/mL than at other ratios (P

Abstract Background Emergency laparotomy (EL) has a high mortality rate. Clinically, frail patients have a poor tolerance for EL. In recent years, sarcopenia has been used as an important indicator of frailty and has received much attention. There have been five different calculation methods of psoas for computed tomography (CT) to measure sarcopenia, but lack of assessment of these calculation methods in Eastern Asian EL patients. Methods We conducted a 2-year retrospective cohort study of patients over 18 years of age who underwent EL in our institution. Five CT measurement values (PMI: psoas muscle index, PML3: psoas muscle to L3 vertebral body ratio, PMD: psoas muscle density, TPG: total psoas gauge, PBSA: psoas muscle to body face area ratio) were calculated to define sarcopenia. Patients with sarcopenia defined by the sex-specific lowest quartile of each measurement were compared with the rest of the cohort. The primary outcome was "ideal outcome", defined as: (1) No postoperative complications of Clavien-Dindo Grade ≥ 4; (2) No mortality within 30 days; (3) When discharged, no need for fluid resuscitation and assisted ventilation, semi-liquid diet tolerated, and able to mobilize independently. The second outcome was mortality at 30-days. Multivariate logistic regression and receiver operating characteristic (ROC) analysis were used. Results Two hundred and twenty-eight patients underwent EL met the inclusion criteria, 192 (84.2%) patients had an ideal outcome after surgery; 32 (14%) patients died within 30 days. Multivariate analysis showed that, except PMD, each calculation method of psoas was independently related to clinical outcome (ideal outcome: PML3, P

Given that digital finance is critical for achieving sustainability, this study seeks to probe the mechanisms for using digital finance to solve the triple-bottom-line dilemma of sustainability. This paper examines the inner influence mechanisms of digital finance on ESG (environmental, social, and governance) and financial performance. The results show digital finance is conducive to ESG performance while indirectly enhancing firms' short- and long-term financial performance via ESG. Further, digital finance usage depth is the primary enabler for ESG and short-term financial performance. The mechanism analysis reveals that the positive relationship between digital finance and ESG will be enhanced by upgrading green innovation and boosting digital transformation. Moreover, heterogeneous analysis states that digital finance usage depth has a more pronounced positive role on ESG and financial performance in large firms and SOEs (state-owned enterprises) while coverage breadth positively affects ESG and is more pronounced in small firms and non-SOEs. This paper expands knowledge about digital finance via sustainability practice pathways. [ABSTRACT FROM AUTHOR]

Abstract Background This study explored the relationships between the low−/high-density lipoprotein cholesterol ratio (LDL-C/HDL-C) and other clinical indicators and ischaemic stroke (IS) in patients with non-valvular atrial fibrillation (NVAF) in Xinjiang. The findings could provide a theoretical and therapeutic basis for NVAF patients. Methods NVAF patients who were admitted to 10 medical centres across Xinjiang were divided into stroke (798 patients) and control (2671 patients) groups according to the occurrence of first acute IS. Univariate and multivariate logistic regression analysis were used to examine the independent risk factors for IS in NVAF patients. Factor analysis and principal component regression analysis were used to analyse the main factors influencing IS. Receiver operating characteristic (ROC) curve analysis was used to evaluate the discriminatory ability of LDL-C/HDL-C for predicting the occurrence of IS. Results The stroke group had an average age of 71.64 ± 9.96 years and included 305 females (38.22%). The control group had a mean age of 67.30 ± 12.01 years and included 825 females (30.89%). Multivariate logistic regression showed that the risk of IS in the highest LDL-C/HDL-C quartile (≥2.73) was 16.23-fold that of the lowest quartile ( 1.22, smoking, BMI ≥24 kg/m2 and CHA2DS2-VASc score were independent risk factors for IS in NVAF patients; LDL-C/HDL-C was the main risk factor.

Objective: To analyze the correlation between placenta related disease of pregnant women with antecedent hysteroscopic adhesiolysis due to intrauterine adhesions (IUA). Materials and methods: This is a single center, non-randomized, open-label, retrospective cohort Study. 74 patients who had adhesiolysis and hormone therapy for IUA and progressed into the third trimester were group A and 296 without IUA were group B. The main outcome measure is the incidence of placenta related disease including placenta accreta spectrum, placenta previa, placental abruption, intrauterine growth restriction (IUGR), and pregnancy-induced hypertension (PIH). The second outcome is the perinatal, and intrapartum complications. Results: Patients in group A had a higher frequency of prior pregnancy times (2.51 ± 1.56 vs.1.84 ± 1.06, p = 0.001) and lower frequency of prior delivery times (0.20 ± 0.41 vs. 1.30 ± 0.51, p

Dust aerosols can participate in the heterogeneous nucleation process as effective ice nucleation particles, thus changing the physical properties of clouds. In this paper, we used an eye-safe 1550 nm micropulse polarization single photon lidar combined with meteorological stations, HYSPLIT backward trajectory analysis, ERA5 reanalysis data, CALIPSO, Himawari-8 and Terra-MODIS satellite data to compare the difference in cloud characteristics between dust and clean cirrus cases in Jinan from 26–29 March 2022. The study found that the aerosol affected the cloud effective radius, and the cloud top temperature impacted the properties of depolarization of dust ice clouds. According to the statistical results of the upper and lower quartiles, the depolarization ratio (DPR) range of dust cirrus on 26 March was 0.46–0.49, a similar range to the clean cirrus, while that of dust cirrus on 27 March was 0.54–0.59, which seemed much larger. Different height and temperature conditions lead to differences in the habits of ice crystals in clouds, thus changing the DPR. However, the range of the DPR between clean cirrus and dust cirrus showed no obvious difference, as the former was 0.43–0.53 and the latter was 0.46–0.59. Under the condition of higher aerosol loading, the lidar range-corrected signal (RCS) of cirrus clouds was stronger, and the cloud effective radius was 48 μm, larger than that of clean cirrus (32 μm). This may be the effect of dust on the microphysical properties of clouds. This study discusses the indirect effects of dust aerosols on cirrus clouds and the underlying mechanisms from the perspectives of microphysics and optics, which can provide more references for urban air pollution processes and aerosol-cloud interactions.