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Cocrystal engineering have been widely applied in pharmaceutical, chemistry and material fields. However, how to effectively choose coformer has been a challenging task on experiments. Here we develop a graph neural network (GNN) based deep learning framework to quickly predict formation of the cocrystal. In order to capture main driving force to crystallization from 6819 positive and 1052 negative samples reported by experiments, a feasible GNN framework is explored to integrate important prior knowledge into end-to-end learning on the molecular graph. The model is strongly validated against seven competitive models and three challenging independent test sets involving pharmaceutical cocrystals, π–π cocrystals and energetic cocrystals, exhibiting superior performance with accuracy higher than 96%, confirming its robustness and generalization. Furthermore, one new energetic cocrystal predicted is successfully synthesized, showcasing high potential of the model in practice. All the data and source codes are available at https://github.com/Saoge123/ccgnet for aiding cocrystal community. Experimental determination of new cocrystals remains challenging due to the need of a systematic screening with a large range of coformers. Here the authors develop a flexible deep learning framework based on graph neural network demonstrated to quickly predict the formation of co-crystals.

The nonradiative energy loss (∆ E nr ) is a critical factor to limit the efficiency of organic solar cells. Generally, strong electron-phonon coupling induced by molecular motion generates fast nonradiative decay and causes high ∆ E nr . How to restrict molecular motion and achieve a low ∆ E nr is a sticking point. Herein, the free volume ratio (FVR) is proposed as an indicator to evaluate molecular motion, providing new molecular design rationale to suppress nonradiative decay. Theoretical and experimental results indicate proper proliferation of alkyl side-chain can decrease FVR and restrict molecular motion, leading to reduced electron-phonon coupling while maintaining ideal nanomorphology. The reduced FVR and favorable morphology are simultaneously obtained in AQx-6 with pinpoint alkyl chain proliferation, achieving a high PCE of 18.6% with optimized V OC , J SC and FF. Our study discovered aggregation-state regulation is of great importance to the reduction of electron-phonon coupling, which paves the way to high-efficiency OSCs. Reducing non-radiative energy loss is critical to improving power conversion efficiency in organic solar cells. Jiang et al. show that alkyl side-chain engineering in acceptors reduces the free volume ratio, lowering non-radiative decay, to achieve 18.6% efficiency in bulk-heterojunction binary cells.

To resolve the problems associated with the small target presented by printed circuit board surface defects and the low detection accuracy of these defects, the printed circuit board surface-defect detection network DCR-YOLO is designed to meet the premise of real-time detection speed and effectively improve the detection accuracy. Firstly, the backbone feature extraction network DCR-backbone, which consists of two CR residual blocks and one common residual block, is used for small-target defect extraction on printed circuit boards. Secondly, the SDDT-FPN feature fusion module is responsible for the fusion of high-level features to low-level features while enhancing feature fusion for the feature fusion layer, where the small-target prediction head YOLO Head-P3 is located, to further enhance the low-level feature representation. The PCR module enhances the feature fusion mechanism between the backbone feature extraction network and the SDDT-FPN feature fusion module at different scales of feature layers. The C5ECA module is responsible for adaptive adjustment of feature weights and adaptive attention to the requirements of small-target defect information, further enhancing the adaptive feature extraction capability of the feature fusion module. Finally, three YOLO-Heads are responsible for predicting small-target defects for different scales. Experiments show that the DCR-YOLO network model detection map reaches 98.58%; the model size is 7.73 MB, which meets the lightweight requirement; and the detection speed reaches 103.15 fps, which meets the application requirements for real-time detection of small-target defects.

Wound healing, a highly complex pathophysiological response to injury, includes four overlapping phases of hemostasis, inflammation, proliferation, and remodeling. Initiation and resolution of the inflammatory response are the primary requirements for wound healing, and are also key events that determines wound quality and healing time. Currently, the number of patients with persistent chronic wounds has generally increased, which imposes health and economic burden on patients and society. Recent studies have found that microRNA(miRNA) plays an essential role in the inflammation involved in wound healing and may provide a new therapeutic direction for wound treatment. Therefore, this review focused on the role and significance of miRNA in the inflammation phase of wound healing.

Fibrosis, an excessive self-repair response, is an age-related pathological process that universally affects various major organs such as the heart, liver, kidney, and lungs. Continuous accumulation of pathological tissue fibrosis destroys structural integrity and causes loss of function, with consequent organ failure and increased mortality. Although some differences exist in the triggering mechanisms and pathophysiologic manifestations of organ-specific fibrosis, they usually share similar cascading responses and features, including chronic inflammatory stimulation, parenchymal cell injury, and macrophage recruitment. Macrophages, due to their high plasticity, can polarize into different phenotypes in response to varied microenvironments and play a crucial role in the development of organ fibrosis. This review examined the relationship between macrophages and the pathogenesis of organ fibrosis. Moreover, it analyzed how fibrosis can be modulated by targeting macrophages, which may become a novel and promising therapeutic strategy for fibrosis.

ABA has been widely acknowledged to regulate ethylene biosynthesis and signaling during fruit ripening, but the molecular mechanism underlying the interaction between these two hormones are largely unexplored. In the present study, exogenous ABA treatment obviously promoted fruit ripening as well as ethylene emission, whereas NDGA (Nordihydroguaiaretic acid, an inhibitor of ABA biosynthesis) application showed the opposite biological effects. Combined RNA-seq with time-course RT-PCR analysis, our study not only helped to illustrate how ABA regulated itself at the transcription level, but also revealed that ABA can facilitate ethylene production and response probably by regulating some crucial genes such as LeACS4, LeACO1, GR and LeETR6. In addition, investigation on the fruits treated with 1-MCP immediately after ABA exposure revealed that ethylene might be essential for the induction of ABA biosynthesis and signaling at the onset of fruit ripening. Furthermore, some specific transcription factors (TFs) known as regulators of ethylene synthesis and sensibility (e.g. MADS-RIN, TAGL1, CNR and NOR) were also observed to be ABA responsive, which implied that ABA influenced ethylene action possibly through the regulation of these TFs expression. Our comprehensive physiological and molecular-level analysis shed light on the mechanism of cross-talk between ABA and ethylene during the process of tomato fruit ripening.

In this paper, the interannual relationship between the extreme high temperature (EHT) frequency over the Yangtze River basin (YRB) and sea surface temperature anomalies (SSTAs) over the North Atlantic is discussed during summer over the period of 1961–2020. The first mode of the interannual variation of EHT frequency over the YRB obtained by empirical orthogonal function (EOF) analysis shows a uniform pattern. A strong connection is found between the EHT frequency over the YRB and the North Atlantic Dipole (NAD) mode, which exhibits opposite SSTAs variation over the subtropical and midlatitude North Atlantic. Concurrently, this NAD mode can stimulate the Davis Strait-Ural Mountains-Lake Baikal-Yangtze River basin (DUBY) atmospheric teleconnection. During positive NAD years, the DUBY pattern displays negative-positive–negative–positive geopotential height anomalies around the Davis Strait-Ural Mountains-Lake Baikal-YRB, and vice versa. The results of statistical analyses and numerical experiments suggest that the positive (negative) NAD mode can affect the EHT frequency over the YRB by generating anomalous anticyclonic (cyclonic) circulation through the DUBY pattern. The findings of our study offer a new perspective on understanding EHT events over the YRB.

The psychological health (PH) of doctors affects the quality of medical service and is related to the safety of patients. The serious problems with the doctor-patient relationship in China can lead to long-term imbalances in doctor PH, and the poor PH status of doctors has raised scholars' concern. Current research mainly focuses on how factors such as social support and the impact of the residential environment correlate with individual PH. We continue this direction of research to see how the mechanism of social support impacts physician PH, also investigating the moderating effect of demographic indicators on physician PH. Based on a survey of 399 physicians, a descriptive analysis of measured data was done using SPSS 19.0. Pearson correlation coefficient analysis was used to examine the correlations between PH and the social support rating scale (SSRS) and the demographic variables. KMO and Bartlett methods were used to examine the correlations between PH and SDS (a scale to measure depression) and between PH and SAS (a scale to measure anxiety). The method of factor analysis was used for multicollinearity tests, and multiple stepwise regression analysis was used to explore the demographic factors correlated with PH and SSRS. Two-way interactions in moderated multiple regression were used to test the moderating effect of education level and title on SSRS, SDS, and SAS. Our results indicate that the level of PH is influenced by the age, education, and title of a doctor. A physician's title is significantly and positively correlated with PH, but age and education are significantly negatively related. Age, education, and title also affect the level of SSRS in physicians. SSRS is positively correlated with age, education, and title, and SSRS positively influences PH. Education and title had significant effects on the moderating influences of SSRS, SDS, SAS, and PH. The factors directly affecting PH include SSRS, age, and title, while education was found to be an indirect influencing factor. To meet goals expressed in Chinese government policy related to these issues, we suggest strengthening the guidance of the media, introducing laws and regulations on doctor-patient risk management and control, reforming the review mechanism of hospital job titles, improving the education level of doctors, building a comprehensive evaluation system of \"practice performance + doctor-patient satisfaction\", and strengthening doctor-patient empathy. Through such measures, the level of PH in physicians will improve.

In this paper, the surface texture parameters and distribution patterns are studied by numerical simulation and experiment. First, a three-dimensional micro-textured CFD fluid lubrication model with cavitation effect is established, and different texture arrays are designed to study the influence of different distribution modes on bearing capacity, friction coefficient and pressure distribution of the oil film. Then, the simulation results are further analyzed and verified by the visualized plane slider experimental platform, and the formation rules of cavitation bubbles in the micro-textured array, as well as the influences of the surface shape and different distribution modes of the micro-textured array on the cavitation bubbles are discussed. The results show that the existence of cavitation is one of the main reasons for the microtexture to increase the bearing capacity of the oil film, which cannot be ignored in the simulation study. The texture array with single symmetric orientation is the best to improve the oil film bearing capacity, and the bearing performance is the best when the texture inclination angle is 26.6°.The friction coefficient of the asymmetrically oriented textured array is 29.4% lower than that of the non-textured sample.The results in the experiment are consistent with the simulation.

Background The association between living alone and frailty has not been systematically investigated in previous studies, among which inconsistent results were yielded. This study aimed to understand the association and its gender disparity in Chinese older adults undergoing hospitalisation. Methods This multicenter cross-sectional study included 1037 older adults aged 65 years or older. Comprehensive geriatric assessment was performed to collect information. Frailty was assessed using the FRAIL scale and the Fried Frailty Phenotype (FFP) criteria. Sociodemographic features were obtained through questionnaires. Depression was evaluated with the 2-item Patient Health Questionnaire (PHQ-2), and anxiety was evaluated with the 2-item Generalized Anxiety Disorder Questionnaire (GAD-2). Activities of daily living, chronic diseases and multimorbidity were systematically assessed by healthcare professionals. The association between living alone and frailty was investigated using logistic regression models, with potential confounders adjusted for. Results 171 (16.5%) older adults were living alone. The overall prevalence of frailty was 19.4% and 17.4% according to the FRAIL scale and the FFP criteria, respectively. Older adults who were living alone had a higher prevalence of frailty (28.7% by FRAIL and 24.4% by FFP) than those who were living with others (17.6% by FRAIL and 16.0% by FFP) ( P  < 0.01 for both criteria). Living alone was significantly associated with frailty in logistic regressions (FRAIL, OR = 1.89, 95% CI = 1.30–2.75; FFP, OR = 1.70, 95% CI = 1.13–2.53). The association was significant only in males (FRAIL: male, OR = 2.55, 95% CI = 1.55–4.21; female, OR = 1.30, 95% CI = 0.73–2.32). Similar results were observed in fully adjusted models that controlled for age, marital status, and morbidity status. Conclusions For Chinese older patients, living alone is a marker of risk for frailty, especially for men. Assessing living arrangements as an indicator to identify older inpatients at elevated risk of frailty could help guide targeted screening and supportive care.