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Abstract Dry reforming of methane (DRM) is a highly endothermic process, with its development hindered by the harsh thermocatalytic conditions required. We propose an innovative DRM approach utilizing a 16 W pulsed laser in combination with a cost-effective Mo2C catalyst, enabling DRM under milder conditions. The pulsed laser serves a dual function by inducing localized high temperatures and generating *CH plasma on the Mo2C surface. This activates CH4 and CO2, significantly accelerating the DRM reaction. Notably, the laser directly generates *CH plasma from CH4 through thermionic emission and cascade ionization, bypassing the traditional step-by-step dehydrogenation process and eliminating the rate-limiting step of methane cracking. This method maintains a carbon-oxygen balanced environment, thus preventing the deactivation of the Mo2C catalyst due to CO2 oxidation. The laser-catalytic DRM achieves high yields of H2 (14300.8 mmol h−1 g−1) and CO (14949.9 mmol h−1 g−1) with satisfactory energy efficiency (0.98 mmol kJ−1), providing a promising alternative for high-energy-consuming catalytic systems.

Abstract Background The specific microbiota and associated metabolites linked to non-alcoholic fatty liver disease (NAFLD) are still controversial. Thus, we aimed to understand how the core gut microbiota and metabolites impact NAFLD. Methods The data for the discovery cohort were collected from the Guangzhou Nutrition and Health Study (GNHS) follow-up conducted between 2014 and 2018. We collected 272 metadata points from 1546 individuals. The metadata were input into four interpretable machine learning models to identify important gut microbiota associated with NAFLD. These models were subsequently applied to two validation cohorts [the internal validation cohort (n = 377), and the prospective validation cohort (n = 749)] to assess generalizability. We constructed an individual microbiome risk score (MRS) based on the identified gut microbiota and conducted animal faecal microbiome transplantation experiment using faecal samples from individuals with different levels of MRS to determine the relationship between MRS and NAFLD. Additionally, we conducted targeted metabolomic sequencing of faecal samples to analyse potential metabolites. Results Among the four machine learning models used, the lightGBM algorithm achieved the best performance. A total of 12 taxa-related features of the microbiota were selected by the lightGBM algorithm and further used to calculate the MRS. Increased MRS was positively associated with the presence of NAFLD, with odds ratio (OR) of 1.86 (1.72, 2.02) per 1-unit increase in MRS. An elevated abundance of the faecal microbiota (f__veillonellaceae) was associated with increased NAFLD risk, whereas f__rikenellaceae, f__barnesiellaceae, and s__adolescentis were associated with a decreased presence of NAFLD. Higher levels of specific gut microbiota-derived metabolites of bile acids (taurocholic acid) might be positively associated with both a higher MRS and NAFLD risk. FMT in mice further confirmed a causal association between a higher MRS and the development of NAFLD. Conclusions We confirmed that an alteration in the composition of the core gut microbiota might be biologically relevant to NAFLD development. Our work demonstrated the role of the microbiota in the development of NAFLD.

The introduction of connected autonomous vehicles (CAVs) gives rise to mixed traffic flow on the roadway, and the coexistence of human-driven vehicles (HVs) and CAVs may last for several decades. CAVs are expected to improve the efficiency of mixed traffic flow. In this paper, the car-following behavior of HVs is modeled by the intelligent driver model (IDM) based on actual trajectory data. The cooperative adaptive cruise control (CACC) model from the PATH laboratory is adopted for the car-following model of CAVs. The string stability of mixed traffic flow is analyzed for different market penetration rates of CAVs, showing that CAVs can effectively prevent stop-and-go waves from forming and propagating. In addition, the fundamental diagram is obtained from the equilibrium state, and the flow-density chart indicates that CAVs can improve the capacity of mixed traffic flow. Furthermore, the periodic boundary condition is designed for numerical simulation according to the infinite length platoon assumption in the analytical approach. The simulation results are consistent with the analytical solutions, suggesting the validity of the string stability and fundamental diagram analysis of mixed traffic flow.

Abstract Transparent afterglow crystals are keenly desired for three‐dimensional information storage. Herein, CsCdCl3 perovskite crystals were grown by a programmable cooling procedure in a hydrothermal reactor. The pristine crystal showed an abnormal optical behavior where the absorption increased by 2.3 folds at high temperature, leading to a fourfold boost of photoluminescence (PL) intensity. After Mn2+ doping, the PL quantum yield was improved to nearly unity. Importantly, the doped crystals exhibited an ultralong afterglow up to 12 h after ceasing UV excitation and a high transmittance up to 75% in the visible region. This work brought a new member to the library of transparent afterglow crystal, opening up many possibilities to advanced applications such as volumetric display and three‐dimensional information encryption.

Summary: Accurate prediction of protein–ligand binding affinity is crucial in structure-based drug design but remains some challenges even with recent advances in deep learning: (1) Existing methods neglect the edge information in protein and ligand structure data; (2) current attention mechanisms struggle to capture true binding interactions in the small dataset. Herein, we proposed SEGSA_DTA, a SuperEdge Graph convolution-based and Supervised Attention-based Drug–Target Affinity prediction method, where the super edge graph convolution can comprehensively utilize node and edge information and the multi-supervised attention module can efficiently learn the attention distribution consistent with real protein-ligand interactions. Results on the multiple datasets show that SEGSA_DTA outperforms current state-of-the-art methods. We also applied SEGSA_DTA in repurposing FDA-approved drugs to identify potential coronavirus disease 2019 (COVID-19) treatments. Besides, by using SHapley Additive exPlanations (SHAP), we found that SEGSA_DTA is interpretable and further provides a new quantitative analytical solution for structure-based lead optimization.

BackgroundClinical prediction models suffer from performance drift as the patient population shifts over time. There is a great need for model updating approaches or modeling frameworks that can effectively use the old and new data. ObjectiveBased on the paradigm of transfer learning, we aimed to develop a novel modeling framework that transfers old knowledge to the new environment for prediction tasks, and contributes to performance drift correction. MethodsThe proposed predictive modeling framework maintains a logistic regression–based stacking ensemble of 2 gradient boosting machine (GBM) models representing old and new knowledge learned from old and new data, respectively (referred to as transfer learning gradient boosting machine [TransferGBM]). The ensemble learning procedure can dynamically balance the old and new knowledge. Using 2010-2017 electronic health record data on a retrospective cohort of 141,696 patients, we validated TransferGBM for hospital-acquired acute kidney injury prediction. ResultsThe baseline models (ie, transported models) that were trained on 2010 and 2011 data showed significant performance drift in the temporal validation with 2012-2017 data. Refitting these models using updated samples resulted in performance gains in nearly all cases. The proposed TransferGBM model succeeded in achieving uniformly better performance than the refitted models. ConclusionsUnder the scenario of population shift, incorporating new knowledge while preserving old knowledge is essential for maintaining stable performance. Transfer learning combined with stacking ensemble learning can help achieve a balance of old and new knowledge in a flexible and adaptive way, even in the case of insufficient new data.

Abstract Background Drug-drug interaction (DDI) is a serious public health issue. The L1000 database of the LINCS project has collected millions of genome-wide expressions induced by 20,000 small molecular compounds on 72 cell lines. Whether this unified and comprehensive transcriptome data resource can be used to build a better DDI prediction model is still unclear. Therefore, we developed and validated a novel deep learning model for predicting DDI using 89,970 known DDIs extracted from the DrugBank database (version 5.1.4). Results The proposed model consists of a graph convolutional autoencoder network (GCAN) for embedding drug-induced transcriptome data from the L1000 database of the LINCS project; and a long short-term memory (LSTM) for DDI prediction. Comparative evaluation of various machine learning methods demonstrated the superior performance of our proposed model for DDI prediction. Many of our predicted DDIs were revealed in the latest DrugBank database (version 5.1.7). In the case study, we predicted drugs interacting with sulfonylureas to cause hypoglycemia and drugs interacting with metformin to cause lactic acidosis, and showed both to induce effects on the proteins involved in the metabolic mechanism in vivo. Conclusions The proposed deep learning model can accelerate the discovery of new DDIs. It can support future clinical research for safer and more effective drug co-prescription.

Abstract Background Likelihood of developing acute kidney injury (AKI) increases with age. We aimed to explore whether the predictability of AKI varies between age groups and assess the volatility of risk factors using electronic medical records (EMR). Methods We constructed a retrospective cohort of adult patients from all inpatient units of a tertiary care academic hospital and stratified it into four age groups: 18–35, 36–55, 56–65, and > 65. Potential risk factors collected from EMR for the study cohort included demographics, vital signs, medications, laboratory values, past medical diagnoses, and admission diagnoses. AKI was defined based on the Kidney Disease Improving Global Outcomes (KDIGO) serum creatinine criteria. We analyzed relative importance of the risk factors in predicting AKI using Gradient Boosting Machine algorithm and explored the predictability of AKI across age groups using multiple machine learning models. Results In our cohort, older patients showed a significantly higher incidence of AKI than younger adults: 18–35 (7.29%), 36–55 (8.82%), 56–65 (10.53%), and > 65 (10.55%) (p 65 were 0.784 (95% CI, 0.769–0.800), 0.766 (95% CI, 0.754–0.777), 0.754 (95% CI, 0.741–0.768), and 0.725 (95% CI, 0.709–0.737), respectively. We also observed that the relative risk of AKI predictors fluctuated between age groups. Conclusions As complexity of the cases increases with age, it is more difficult to quantify AKI risk for older adults in inpatient population.

Abstract Background Acute kidney injury (AKI), characterized by abrupt deterioration of renal function, is a common clinical event among hospitalized patients and it is associated with high morbidity and mortality. AKI is defined in three stages with stage-3 being the most severe phase which is irreversible. It is important to effectively discover the true risk factors in order to identify high-risk AKI patients and allow better targeting of tailored interventions. However, Stage-3 AKI patients are very rare (only 0.2% of AKI patients) with a large scale of features available in EHR (1917 potential risk features), yielding a scenario unfeasible for any correlation-based feature selection or modeling method. This study aims to discover the key factors and improve the detection of Stage-3 AKI. Methods A causal discovery method (McDSL) is adopted for causal discovery to infer true causal relationship between information buried in EHR (such as medication, diagnosis, laboratory tests, comorbidities and etc.) and Stage-3 AKI risk. The research approach comprised two major phases: data collection, and causal discovery. The first phase is propose to collect the data from HER (includes 358 encounters and 891 risk factors). Finally, McDSL is employed to discover the causal risk factors of Stage-3 AKI, and five well-known machine learning models are built for predicting Stage-3 AKI with 10-fold cross-validation (predictive accuracy were measured by AUC, precision, recall and F-score). Results McDSL is useful for further research of EHR. It is able to discover four causal features, all selected features are medications that are modifiable. The latest research of machine learning is employed to compare the performance of prediction, and the experimental result has verified the selected features are pivotal. Conclusions The features selected by McDSL, which enable us to achieve significant dimension reduction without sacrificing prediction accuracy, suggesting potential clinical use such as helping physicians develop better prevention and treatment strategies.