The Synergistic Effect between Metal and Sulfur Vacancy to Boost CO2 Reduction Efficiency: A Study on Descriptor Transferability and Activity Prediction.

Both metal center active sites and vacancies can influence the catalytic activity of a catalyst. A quantitative model to describe the synergistic effect between the metal centers and vacancies is highly desired. Herein, we proposed a machine learning model to evaluate the synergistic index, PSyn, which is learned from the possible pathways for CH4 production from CO2 reduction reaction (CO2RR) on 26 metal-anchored MoS2 with and without sulfur vacancy. The data set consists of 1556 intermediate structures on metal-anchored MoS2, which are used for training. The 2028 structures from the literature, comprising both single active site and dual active sites, are used for external test. The XGBoost model with 3 features, including electronegativity, d-shell valence electrons of metal, and the distance between metal and vacancy, exhibited satisfactory prediction accuracy on limiting potential. Fe@Sv-MoS2 and Os@MoS2 are predicted to be promising CO2RR catalysts with high stability, low limiting potential, and high selectivity against hydrogen evolution reactions (HER). Based on some easily accessible descriptors, transferability can be achieved for both porous materials and 2D materials in predicting the energy change in the CO2RR and nitrogen reduction reaction (NRR). Such a predictive model can also be applied to predict the synergistic effect of the CO2RR in other oxygen and tungsten vacancy systems.

Fraxetin suppresses the proliferation, migration, and invasion of ovarian cancer cells by inhibiting the TLR4/STAT3 signaling pathway.

BACKGROUND: Little therapeutic effect can be exerted on malignant ovarian cancer at the terminal period. Traditional Chinese medicine (TCM) has been a potential way for the treatment of various diseases. In this research, we probed into the potential curative effect of Fraxetin (FXT), a TCM monomer, on ovarian cancer. METHODS: Ovarian cancer cells were treated with FXT at different concentrations for 12 h, or pretreated by 0.5 µM of colivelin, a STAT3 activator, for 1 h and then treated with 80 µM of FXT for 12 h. The viability of ovarian cancer cells was measured by MTT assay, and the cell colony number was counted after colony formation assay. Transwell assay was conducted for investigating the relationship between the FXT at different concentrations and the invasion as well as migration rates of ovarian cancer cells. The expressions of epithelial-to-mesenchymal transition (EMT)-associated markers and TLR4/STAT3 signaling pathway-related proteins in ovarian cancer cells after the treatment of FXT were measured by western blot. RESULTS: FXT inhibited the viability, invasion, migration, and proliferation of SKOV3 and SW626 cells and suppressed EMT, but colivelin reversed the impacts of FXT. FXT also suppressed the expressions of N-cadherin, snail, vimentin, TLR4, phosphorylated (P)-STAT3, cyclin D1, and C-myc, whilst promoting that of E-cadherin by inhibiting the activation of TLR4/STAT3 signaling pathway. CONCLUSION: FXT exerts a therapeutic effect on ovarian cancer by repressing the TLR4/STAT3 signaling pathway. With the accumulating concentrations of FXT, the therapeutic effect becomes more and more obvious.

Autistic spectrum traits detection and early screening: A machine learning based eye movement study.

PROBLEM: Autism spectrum disorders (ASD) are pervasive neurodevelopmental disorders and generally accompanied by social disorders, verbal or nonverbal communication defects, inability to concentrate and other negative symptoms that affect the autistic person's normal life. However, traditional screening methods are time-consuming and public health resources are limited. METHODS: This study proposed a novel technique that combined eye-movement data and machine learning algorithms for predicting autistic traits. We converted raw eye movement data into features, trained and tested a model for early screening. FINDINGS: In the preliminary experiment, 107 participants (average age = 24.84 ± 5.24 years) wore HTC Vive to watch a VR scene for 15-20 s. We explored eight classification models, among which the ensemble model performed best, with 0.73 accuracy, 0.68 precision, 0.81 recall, 0.74 F1-score, and an area under the curve of 0.90. And in the test experiment, 22 participants (average age = 12.68 ± 7.61 years) diagnosed as ASD took the experiment and the ensemble model showed a recall of 0.77. Eye movement data is an effectively distinguishable tool and we find that the proportion of time to observe figure and animal region continuously can distinguish participants with obvious and unobvious autistic traits effectively in the model. CONCLUSION: This study focuses on the detection of autistic traits, and proposes a more objective and faster method for undertaking early screening, which provides possibilities to save precious time to intervene and alleviate its symptoms before making a definite diagnosis.

Internal iliac artery preservation outcomes of endovascular aortic repair for common iliac aneurysm: iliac branch device versus crossover chimney technique.

OBJECTIVES: To compare the outcomes of using iliac branch devices (IBD) and the crossover chimney (COCh) technique for preserving the internal iliac artery (IIA) during endovascular aortic repair in patients with common iliac aneurysm (CIA). METHODS: From February 2010 to July 2016, we recruited 61 consecutive and elective patients. Thirty of them received the IBD, and the remaining 31 received the COCh. Their medical chart was reviewed retrospectively, and computed tomographic angiography was performed at 3, 6, and 12 months postoperatively and then yearly as a follow-up. RESULTS: The median follow-up time was 19.72 ± 5.45 months. The technical success rate reached 100% in both groups. The 12-month and 24-month primary IIA patency rates between IBD and COCh group were 90.00% versus 93.54% (p = 0.67) and 83.33% versus 93.54% (p = 0.25). The numbers of stents were 1.00 ± 0.00 and 1.93 ± 0.24 in the IBD and COCh group (p < 0.001). No significant difference was observed for the incidence of type 1a (IBD/COCh = 3.33%/6.45%, p > 0.99) and type 2 endoleak (IBD/COCh = 13.33%/12.90%, p > 0.99) between two groups. Neither type 1b or type 3 endoleak nor delayed aortic rupture appeared in our series. The postoperative complication rates did not exhibit significant differences either. Free from reintervention was also similar in both groups (IBD/COCh = 22.50 ± 4.62/23.00 ± 3.87 months, p = 0.64). CONCLUSIONS: The IBD and COCh techniques exhibited similar success rates and IIA patency rates at the 24-month follow-up. Both these techniques are feasible for the preservation of IIA in patients with CIA.