PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials Based on Crystal Graph Convolution Networks.

We report a fast and easy method (PACMAN) to assign partial atomic charges on metal-organic framework (MOF) and covalent-organic framework (COF) crystal structures based on graph convolution networks (GCNs) trained on >1.8 million high-fidelity partial atomic charge data obtained from the Quantum Metal-Organic Framework (QMOF) database. The developed model shows outstanding performance, achieving a mean absolute error (MAE) of 0.0055 e (test set performance) while maintaining consistency with DDEC6, Bader, and CM5 charges across diverse chemistry and topologies of MOFs and COFs. We find that the new method accurately assigns partial atomic charges for ion-containing nanoporous materials, which has not been possible in previous machine learning (ML) models. Grand canonical Monte Carlo (GCMC) simulation results for CO2 and N2 uptakes and the Widom particle insertion calculation for Henry's law constant of water results based on PACMAN and the original DDEC6 charges show excellent agreements compared to other ML models reported in the literature. The runtime analysis of the new method demonstrates that the partial atomic charges of MOF and COF structures with up to 500 atoms can be obtained in less than 10 s. An easy-to-use web interface has been developed to facilitate the adoption of the developed model.

Leveraging Machine Learning To Predict the Atmospheric Lifetime and the Global Warming Potential of SF6 Replacement Gases.

The global warming potential (GWP) is a relative measure of the capability of a molecule to trap the Earth's infrared radiation as heat. The measurement or prediction of the GWP of a molecule is based on two factors: the radiative efficiency and atmospheric lifetime of a molecule. While the calculation of the radiative efficiency of a molecule using the computational chemistry approach, such as density functional theory (DFT), is well-established and robust, the development of a computational approach to estimate the atmospheric lifetime remains challenging and limited to date. In this contribution, we developed a machine learning (ML) approach to estimate a molecule's atmospheric lifetime and GWP100 based on electronic and geometrical features. We benchmarked the state-of-the-art computational workflow with the developed ML model in estimating the atmospheric lifetime and GWP100. The developed ML model outperforms the existing approach with the mean absolute error values of 0.234 (ML-predicted atmospheric lifetime) and 0.249 (direct ML model for GWP100) compared with 0.535 (Atkinson's method) and 0.773 (Kazakov et al.) from previous works. The developed models were used to screen >7000 molecules in PubChem and bigQM7 data sets in a search for SF6 replacement gas for the electric industry and identified 84 potential candidates.

Intensive and Efficient Design of a Two-dimensional 8 × 8 Silicon-Based Optical Phased Array Transceiver.

In recent years, the silicon-based optical phased array has been widely used in the field of light detection and ranging (LIDAR) due to its great solid-state steering ability. At the same time, the optical phased array transceiver integration scheme provides a feasible solution for low-cost information exchange of small devices in the future. Based on this, this paper designs a two-dimensional optical phased array transceiver with high efficiency and a large field of view, which can realize a dense array with antenna spacing of 5.5 µm × 5.5 µm by using low crosstalk waveguide wiring. Additionally, it can realize the conversion between the receiving mode and the transmitting mode by using the optical switch. The simulation results show that the scanning range of 16.3° × 16.3° can be achieved in the transmitting mode, and the overall loss is lower than 10dB. In the receiving mode, we can achieve a collection efficiency of more than 27%, and the antenna array receiving loss is lower than 12.1 dB.

Ilizarov bone transport to treat infected nonunion of long bones: a multicenter retrospective cohort study.

OBJECTIVE: To examine the efficacy and safety of Ilizarov bone transport in the treatment of infected nonunion of long bones. METHODS: Patients who underwent Ilizarov bone transport for treatment of bone nonunion with chronic osteomyelitis in the three largest regional orthopedic trauma centers in China from July 2013 to July 2018 were retrospectively examined. Treatment results were evaluated with Paley's criteria for bone healing and functional assessment. RESULTS: In total, 189 patients were treated during the study period. The study population comprised 135 male and 54 female patients with an average age of 37.5 years (range, 11-61 years). The patients were followed up for at least 24 months. According to Paley's criteria for bone healing and functional assessment, the bone healing results were excellent in 115 (61%) patients, good in 31 (16%), fair in 21 (11%), and poor in 22 (12%). The functional evaluation results were excellent in 76 (40%) patients, good in 65 (34%), fair in 22 (11%), poor in 26 (14%). CONCLUSION: Infected nonunion of long bones can be effectively and safely treated with Ilizarov bone transport.

[The Optimal Surgical Margins of Nephron-sparing Surgery for Stage T 1b Renal Tumors].

OBJECTIVE: To analyze the pathological characteristics and explore the optimal surgical margins (SM) of nephron-sparing surgery (NSS) for stage T 1b renal carcinoma (4-7 cm) on preoperative imaging. METHODS: The clinical and pathological data of 245 cases of stage T 1b kidney cancer from September 2013 to December 2017 were collected and reviewed retrospectively. The radical nephrectomy (RN) was performed on 174 cases and other 71 cases accepted NSS. There were 158 males and 87 females, with a mean age of 59.6 years and mean tumor size of 5.3 cm. RESULTS: Through postoperative pathological examination, 209 (85.3%) cases were confirmed renal clear cell carcinoma and 219 (89.4%) cases were surrounded with visible peritumoralpseudocapsule (PC). 26 (10.6%) cases of cancerous cells invaded beyond peritumoral PC and into renal parenchyma. The infiltrative depth into renal parenchyma beyond PC was all limited in 3 mm and the cases of ≤1, 1-2 and 2-3 mm were 7 (26.9%), 16 (61.5%) and 3 (11.5%), respectively. Multifocal tumors were discovered in 24 (9.8%) cases. The average resection margin for partial nephrectomy was 5 mm (3-7 mm). CONCLUSION: For stage T 1b renal tumors, NSS is acceptable and a 3 mm of surgical margin is safe and suitable to avoid positive SM.

Glandular differentiation in pT1 urothelial carcinoma of bladder predicts poor prognosis.

To evaluate the effect of glandular differentiation (GD) on tumor recurrence and progression of pT1 bladder urothelial carcinoma (UC). We performed a retrospective analysis of 82 bladder urothelial carcinoma with glandular differentiation (UCGD) patients which was pathologically diagnosed as pT1, 166 patients of pT1 UC of bladder without histologic variants served as controls. Patients of UCGD were more likely to have higher recurrence (P = 0.002) rate and higher progression rate (P < 0.001). Moreover, UCGD and a poor 5 -year overall survival (OS) (P = 0.02) while there was no difference in cancer-specific survival (CSS) (P = 0.062) between two groups. According to univariate analysis, largest tumor size (HR 1.502, CI 1.158-1.861, P = 0.029), UCGD (HR 1.787, CI 1.298-2.552, P = 0.001), lymphovascular invasion (LVI) (HR 1.226, CI 1.013-1.945, P = 0.039). UCGD (HR 1.367, CI 1.115-1.853, P = 0.038) and LVI (HR 1.416, CI 1.120-2.254, P = 0.013) were prognostic factors associated with disease recurrence and progression, respectively. Additionally, Additionally, UCGD significantly influence disease recurrence (HR 1.871, CI 1.338-2.589, P < 0.001) and progression (HR 1.462, CI 1.138-2.393, p = 0.007). Similarly, LVI significantly influence disease recurrence (HR 1.356, CI 1.053-2.174, P = 0.042) and progression (HR 1.348, CI 1.052-1.944, p = 0.022) in multivariate analysis. UCGD is significantly associated with higher recurrence and progression rate in patients with newly diagnosed pT1. Recurrent cases should be performed radical cystectomy (RC) earlier.

Comparative analysis of human mesenchymal stem cells from bone marrow and adipose tissue under xeno-free conditions for cell therapy.

INTRODUCTION: Mesenchymal stem cells (MSCs) are promising candidates for cell-based therapies. Human platelet lysate represents an efficient alternative to fetal bovine serum for clinical-scale expansion of MSCs. Different media used in culture processes should maintain the biological characteristics of MSCs during multiple passages. However, bone marrow-derived MSCs and adipose tissue-derived MSCs have not yet been directly compared with each other under human platelet lysate conditions. This study aims to conduct a direct head-to-head comparison of the biological characteristics of the two types of MSCs under human platelet lysate-supplemented culture conditions for their ability to be used in regenerative medicine applications. METHODS: The bone marrow- and adipose tissue-derived MSCs were cultured under human platelet lysate conditions and their biological characteristics evaluated for cell therapy (morphology, immunophenotype, colony-forming unit-fibroblast efficiency, proliferation capacity, potential for mesodermal differentiation, secreted proteins, and immunomodulatory effects). RESULTS: Under human platelet lysate-supplemented culture conditions, bone marrow- and adipose tissue-derived MSCs exhibited similar fibroblast-like morphology and expression patterns of surface markers. Adipose tissue-derived MSCs had greater proliferative potential than bone marrow-derived MSCs, while no significantly difference in colony efficiency were observed between the two types of cells. However, bone marrow-derived MSCs possessed higher capacity toward osteogenic and chondrogenic differentiation compared with adipose tissue-derived MSCs, while similar adipogenic differentiation potential wase observed between the two types of cells. There were some differences between bone marrow- and adipose tissue-derived MSCs for several secreted proteins, such as cytokine (interferon-γ), growth factors (basic fibroblast growth factor, hepatocyte growth factor, and insulin-like growth factor-1), and chemokine (stem cell-derived factor-1). Adipose tissue-derived MSCs had more potent immunomodulatory effects than bone marrow-derived MSCs. CONCLUSIONS: Adipose tissue-derived MSCs have biological advantages in the proliferative capacity, secreted proteins (basic fibroblast growth factor, interferon-γ, and insulin-like growth factor-1), and immunomodulatory effects, but bone marrow-derived MSCs have advantages in osteogenic and chondrogenic differentiation potential and secreted proteins (stem cell-derived factor-1 and hepatocyte growth factor); these biological advantages should be considered systematically when choosing the MSC source for specific clinical application.

Pioglitazone prescription increases risk of bladder cancer in patients with type 2 diabetes: an updated meta-analysis.

Pioglitazone is widely used for glycemic control in patients with type 2 diabetes mellitus, but evidence regarding the association between pioglitazone and bladder cancer risk is confusing. A systematic search of databases was carried out, and other relevant papers were also identified. Then, the analyses were conducted according to the PRISMA and MOOSE guidelines. After quality assessment, nine datasets from 10 available studies were included on the basis of inclusion criteria. The incidence of bladder cancer among pioglitazone ever users and never users, pooled from four cohort and one randomized studies, were 84.51 and 66.68 per 100,000 person-years, respectively. Nine studies representing 2,596,856 diabetic patients were recognized as eligible for overall study; the result suggested an increased risk of bladder cancer in patients exposed to pioglitazone. A persistent significance was detected after being adjusted by age, gender, and use of other diabetes medications. Subgroup analyses indicated that the significantly increased incidence of bladder cancer was found in men, but not in women. Additionally, the analyses addressing increasing exposure to pioglitazone observed a dose-response relation between exclusive ever use of pioglitazone and bladder cancer in terms of cumulative duration of use and cumulative dosage. With some limitations, our results suggest an increased risk of bladder cancer in diabetic patients using pioglitazone, especially for men with long-term and high-dose exposure. Additional studies are needed to provide more precise evidences to support our results.