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| 1 | Heterogeneous relational message passing networks for molecular dynamics simulations显示文摘With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties,machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics,material science,chemistry,and biology.While existing machine learning models have yielded superior performances in many occasions,most of them model and process molecular systems in terms of homogeneous graph,which severely limits the expressive power for representing diverse interactions.In practice,graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems.Thus,we propose the heterogeneous relational message passing network(HermNet),an end-to-end heterogeneous graph neural networks,to efficiently express multiple interactions in a single model with ab initio accuracy.HermNet performs impressively against many top-performing models on both molecular and extended systems.Specifically,HermNet outperforms other tested models in nearly 75%,83%and 69%of tasks on revised Molecular Dynamics 17(rMD17),Quantum Machines 9(QM9)and extended systems datasets,respectively.In addition,molecular dynamics simulations and material property calculations are performed with HermNet to demonstrate its performance.Finally,we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory.Besides,HermNet is a universal framework,whose sub-networks could be replaced by other advanced models. | Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang Yu Hsieh Bing-Lin Gu Wenhui Duan | 2022 | npj Computational Materials2022，，1： | 1 |
| 2 | 2D-LPP: a two-dimensional extension of locality preserving projec- tions 显示文摘 | CHEN Sibo ZHAO Haifeng KONG Min | 2007 | Neurocomputing2007，70，456： | 1 |
| 3 | Improved methodology for efficient establishment of the myocardial ischemia-reperfusion model in pigs through the median thoracic incision显示文摘To investigate the feasibility and effectiveness of establishing porcine ischemia-reperfusion models by ligating the left anterior descending(LAD)coronary artery,we first randomly divided 16 male Bama pigs into a sham group and a model group.After anesthesia,we separated the arteries and veins.Subsequently,we rapidly located the LAD coronary artery at the beginning of its first diagonal branch through a mid-chest incision.Then,we loosened and released the ligation line after five minutes of pre-occlusion.Finally,we ligated the LAD coronary artery in situ two minutes later and loosened the ligature 60 min after ischemia.Compared with the sham group,electrocardiogram showed multiple continuous lead ST-segment elevations,and ultrasound cardiogram showed significantly lower ejection fraction and left ventricular fractional shortening at one hour and seven days post-operation in the model group.Twenty-four hours after the operation,cardiac troponin T and creatine kinase-MB isoenzyme levels significantly increased in the model group,compared with the sham group.Hematoxylin and eosin staining showed the presence of many inflammatory cells infiltrating the interstitium of the myocardium in the model group but not in the sham group.Masson staining revealed a significant increase in infarct size in the ischemia/reperfusion group.All eight pigs in the model group recovered with normal sinus heart rates,and the survival rate was 100%.In conclusion,the method can provide an accurate and stable large animal model for preclinical research on ischemia/reperfusion with a high success rate and homogeneity of the myocardial infarction area. | Liuhua Zhou Jiateng Sun Tongtong Yang Sibo Wang Tiankai Shan Lingfeng Gu Jiawen Chen Tianwen Wei Di Zhao Chong Du Yulin Bao Hao Wang Xiaohu Lu Haoliang Sun Meng Lv Di Yang Liansheng Wang | 2023 | The Journal of Biomedical Research2023，37，4： | 1 |
| 4 | Delayed stress memory by CaAl_(2)O_(4):Eu^(2+) mechanoluminescent phosphor with defect engineering regulation显示文摘Real-time stress sensing based on mechanoluminescence materials has been widely studied for structural health monitoring of bridges,buildings,high-pressure vessels,and other infrastructure surfaces.However,this approach is difficult to detect the stress information of closed mechanical structures.Here,we propose a delayed stress memory strategy to record the stress information of closed mechanical structure by the flexible film composed with CaAl_(2)O_(4):Eu^(2+),Sm^(3+)phosphor.After the force is applied,the optical information on the film can be read out by the near-infrared laser after a period of time without real-time monitoring,and the stress distribution information of bearings and gears in the engine can be obtained.Furthermore,the regulation of trap depth from 0.662 to 1.042 eV allows the captured carriers to remain in the traps for a long time without being released as long persistent luminescence,which is beneficial to the delayed stress memory.Therefore,this work promotes the application prospect of mechanoluminescence materials in stress sensing,and provides a new idea to record the stress information of closed mechanical structures. | Yiyu CAI Sibo LIU Lei ZHAO Chao WANG Hongyu LV Bitao LIU Jianbei QIU Xuhui XU Xue YU | 2022 | Journal of Advanced Ceramics2022，11，8： | 1 |
| 5 | Suicidal ideation and its correlates- testing the interpersonal theory of suicide in Chinese students显示文摘 | Zhang Jie David L Zhao Sibo | 2013 | Arch Med Res2013，17，3： | 1 |
| 6 | A hybrid bacterium with tumor-associated macrophage polarization for enhanced photothermal-immunotherapy显示文摘Remodeling the tumor microenvironment through reprogramming tumor-associated macrophages(TAMs) and increasing the immunogenicity of tumors via immunogenic cell death(ICD) have been emerging as promising anticancer immunotherapy strategies.However,the heterogeneous distribution of TAMs in tumor tissues and the heterogeneity of the tumor cells make the immune activation challenging.To overcome these dilemmas,a hybrid bacterium with tumor targeting and penetration,TAM polarization,and photo thermal conversion capabilities is developed for improving antitumor immunotherapy in vivo.The hybrid bacteria(B.b@QDs) are prepared by loading Ag;S quantum dots(QDs) on the Bifidobacterium bifidum(B.b) through electrostatic interactions.The hybrid bacteria with hypoxia targeting ability can effectively accumulate and penetrate the tumor tissues,enabling the B.b to fully contact with the TAMs and mediate their polarization toward M1 phenotype to reverse the immunosuppressive tumor microenvironment.It also enables to overcome the intratumoral heterogeneity and obtain abundant tumor-associated antigens by coupling tumor penetration of the B.b with photo thermal effect of the QDs,resulting in an enhanced immune effect.This strategy that combines B.b-triggered TAM polarization and QD-induced ICD achieved a remarkable inhibition of tumor growth in orthotopic breast cancer. | Jingya Zhao Huabei Huang Jinyan Zhao Xiang Xiong Sibo Zheng Xiaoqing Wei Shaobing Zhou | 2022 | Acta Pharmaceutica Sinica B2022，12，6： | 1 |
| 7 | Symmetry-adapted graph neural networks for constructing molecular dynamics force fields显示文摘Molecular dynamics is a powerful simulation tool to explore material properties.Most realistic material systems are too large to be simulated using first-principles molecular dynamics.Classical molecular dynamics has a lower computational cost but requires accurate force fields to achieve chemical accuracy.In this work,we develop a symmetry-adapted graph neural network framework called the molecular dynamics graph neural network(MDGNN)to construct force fields automatically for molecular dynamics simulations for both molecules and crystals.This architecture consistently preserves translation,rotation,and permutation invariance in the simulations.We also propose a new feature engineering method that includes high-order terms of interatomic distances and demonstrate that the MDGNN accurately reproduces the results of both classical and first-principles molecular dynamics.In addition,we demonstrate that force fields constructed by the proposed model have good transferability.The MDGNN is thus an efficient and promising option for performing molecular dynamics simulations of large-scale systems with high accuracy. | Zun Wang Chong Wang SiBo Zhao ShiQiao Du Yong Xu Bing-Lin Gu WenHui Duan | 2021 | Science China(Physics,Mechanics & Astronomy)2021，64，11： | 0 |
| 8 | Effects of prebiotics on the fermentation of traditional suancai of Northeast China显示文摘Suancai is a traditional fermented vegetable widely consumed in Northeast China.In this study,different prebiotics were used to improve the quality of suancai.Four prebiotics(inulin(INU),xylooligosaccharide(XO S),galactooligosaccharide(GOS),and stachyose(STA))were shown to reduce the pH value and increase the content of total titratable acidity(TTA)in suancai,while the contents of most organic acids were also increased.The addition of prebiotics had significant effects on the bacterial microbiota during the suancai fermentation process.All prebiotics were shown to contribute to the growth of Lactobacillus.The suancai sample with fructooligosaccharides(FOS)had the highest relative abundance of Lactobacillus.Besides,INU and XOS could increase the abundance of Weissella.To evaluate the quality of suancai fermented with prebiotics,profiles of volatile flavor compounds(VOCs)and free amino acids(FAA)were analyzed.The prebiotics affected the VOCs and FAA profiles via transforming the bacterial microbiota.In addition,the addition of prebiotics also changed the taste profiles of the suancai samples.This study is among the first attempts to reveal the effects of different prebiotics on suancai fermentation,and the findings provide a foundation to develop new ways for improving the quality of suancai. | Mingwei Zhao Xinying Cao Yuzheng Wu Sibo Zou Zhigao Li Xinping Lin Chaofan Ji Liang Dong Sufang Zhang Chenxu Yu Huipeng Liang | 2024 | Food Science and Human Wellness2024，13，3： | 0 |
| 9 | 数字媒体与中国青少年抑郁症状的横断面研究显示文摘文章简介本研究的目的是在一个具有代表性的中国青少年样本中调查新数字媒体与抑郁症状之间的关系。研究使用了现有的国家数据源,在2013~2014年间调查了16205名中国青少年。研究结果表明,在屏幕活动上花费更多时间或在非屏幕活动上花费更少时间的青少年明显更有可能出现抑郁症状;与男孩相比,新数字媒体对女孩抑郁的影响更大。 | 张杰 Hang Hu Dwight Hennessy Sibo Zhao Yiwen Zhang | 2020 | 科学新闻2020，，2： | 0 |
| 10 | Multi-constrained intelligent gliding guidance via optimal control and DQN显示文摘In order to improve the adaptability and robustness of gliding guidance under complex environments and multiple constraints,this study proposes an intelligent gliding guidance strategy based on the optimal guidance,predictor-corrector technique,and deep reinforcement learning(DRL).Longitudinal optimal guidance was introduced to satisfy the altitude and velocity inclination constraints,and lateral maneuvering was used to control the terminal velocity magnitude and position.The maneuvering amplitude was calculated by the analytical prediction of the terminal velocity,and the direction was learned and determined by the deep Q-learning network(DQN).In the direction decision model construction,the state and action spaces were designed based on the flight status and maneuvering direction,and a reward function was proposed using the terminal predicted state and terminal constraints.For DQN training,initial data samples were generated based on the heading-error corridor,and the experience replay pool was managed according to the terminal guidance error.The simulation results show that the intelligent gliding guidance strategy can satisfy various terminal constraints with high precision and ensure adaptability and robustness under large deviations. | Jianwen ZHU Hao ZHANG Sibo ZHAO Weimin BAO | 2023 | Science China(Information Sciences)2023，66，3： | 0 |
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