This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators.Artificial neural networks are applied to predict the chemical performance of initiators,using s...This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators.Artificial neural networks are applied to predict the chemical performance of initiators,using simulated pyrolysis data as the training dataset.Various feature extraction methods are utilized,and five neural network architectures are developed to predict the co-cracking product distribution based on molecular structures.High-throughput screening of 12946 molecules outside the training dataset identifies the top 10 initiators for each target product—ethylene,propylene,and butadiene.The relative error between predicted and simulated values is less than 7%.Additionally,reaction pathway analysis elucidates the mechanisms by which initiators influence the distribution of cracking products.The proposed framework provides a practical and efficient approach for the rapid identification and evaluation of high-performance cracking initiators.展开更多
Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is...Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.展开更多
Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due ...Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations.Hence,dual inhibition strategies are recommended to increase potency and reduce cytotoxicity.In this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities.Diversity-based High-throughput Virtual Screening(D-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and HER2.The atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand complexes.EGFR/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro validations.The atomistic Molecular Dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and HER2.The predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,respectively.The GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,respectively.Based on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required.展开更多
The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carb...The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carbon dioxide(CO_2) and store methane(CH4), where the latter is a kind of clean energy source with abundant reserves and lower CO_2 emission. Hundreds of thousands of porous materials can be enrolled on the candidate list, but how to quickly identify the really promising ones, or even evolve materials(namely, rational design high-performing candidates) based on the large database of present porous materials? In this context, high-throughput computational techniques, which have emerged in the past few years as powerful tools, make the targets of fast evaluation of adsorbents and evolving materials for CO_2 capture and CH_4 storage feasible. This review provides an overview of the recent computational efforts on such related topics and discusses the further development in this field.展开更多
MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, Mat...MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.展开更多
Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancemen...Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications.展开更多
Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and catalysis.Due to the chemical flexibilities of perovskite structures,there are multiple elemental combina...Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and catalysis.Due to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous candidates.In this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational approach.By considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional theory.The screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been reported.Verification with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical absorptions.The newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and photocatalysis.This study provides a route for computational screening of novel perovskites for functional applications.展开更多
Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent dema...Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions.In this paper,we provided a high-throughput screening strategy to study porous metal-organic frameworks(MOFs)containing open metal sites(OMS)for C_2H_2/C_2H_4 separation,followed by a rational design of novel MOFs in-silico.A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards vip molecules.From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs,three materials were identified with excellent separation performance.The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5-10?and pore volume in-between 0.3-1.0 cm^3 g^(-1).Based on the systematic screening study result,three novel MOFs were further designed with the incorporation of fluorine functional group.The results showed that Cu-OMS and the-F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C_2H_2 over C_2H_4,leading to a remarkable improvement of C_2H_2 separation performance of the materials.The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C_2H_2/C_2H_4 separation.展开更多
For the advancement of fast-charging sodium-ion batteries(SIBs),the synthesis of cutting-edge cathode materials with superior structural stability and enhanced Na+diffusion kinetics is imperative.Multiphase layered tr...For the advancement of fast-charging sodium-ion batteries(SIBs),the synthesis of cutting-edge cathode materials with superior structural stability and enhanced Na+diffusion kinetics is imperative.Multiphase layered transition metal oxides(LTMOs),which leverage the synergistic properties of two distinct monophasic LTMOs,have garnered significant attention;however,their efficacy under fast-charging conditions remains underexplored.In this study,we developed a high-throughput computational screening framework to identify optimal dopants that maximize the electrochemical performance of LTMOs.Specifically,we evaluated the efficacy of 32 dopants based on P2/O3-type Mn/Fe-based Na_(x)Mn_(0.5)Fe_(0.5)O_(2)(NMFO)cathode material.Multiphase LTMOs satisfying criteria for thermodynamic and structural stability,minimized phase transitions,and enhanced Na^(+)diffusion were systematically screened for their suitability in fast-charging applications.The analysis identified two dopants,Ti and Zr,which met all predefined screening criteria.Furthermore,we ranked and scored dopants based on their alignment with these criteria,establishing a comprehensive dopant performance database.These findings provide a robust foundation for experimental exploration and offer detailed guidelines for tailoring dopants to optimize fast-charging SIBs.展开更多
The purpose of this review is to explore the intersection of computational engineering and biomedical science,highlighting the transformative potential this convergence holds for innovation in healthcare and medical r...The purpose of this review is to explore the intersection of computational engineering and biomedical science,highlighting the transformative potential this convergence holds for innovation in healthcare and medical research.The review covers key topics such as computational modelling,bioinformatics,machine learning in medical diagnostics,and the integration of wearable technology for real-time health monitoring.Major findings indicate that computational models have significantly enhanced the understanding of complex biological systems,while machine learning algorithms have improved the accuracy of disease prediction and diagnosis.The synergy between bioinformatics and computational techniques has led to breakthroughs in personalized medicine,enabling more precise treatment strategies.Additionally,the integration of wearable devices with advanced computational methods has opened new avenues for continuous health monitoring and early disease detection.The review emphasizes the need for interdisciplinary collaboration to further advance this field.Future research should focus on developing more robust and scalable computational models,enhancing data integration techniques,and addressing ethical considerations related to data privacy and security.By fostering innovation at the intersection of these disciplines,the potential to revolutionize healthcare delivery and outcomes becomes increasingly attainable.展开更多
The Literary Lab at Stanford University is one of the birthplaces of digital humanities and has maintained significant influence in this field over the years.Professor Hui Haifeng has been engaged in research on digit...The Literary Lab at Stanford University is one of the birthplaces of digital humanities and has maintained significant influence in this field over the years.Professor Hui Haifeng has been engaged in research on digital humanities and computational criticism in recent years.During his visiting scholarship at Stanford University,he participated in the activities of the Literary Lab.Taking this opportunity,he interviewed Professor Mark Algee-Hewitt,the director of the Literary Lab,discussing important topics such as the current state and reception of DH(digital humanities)in the English Department,the operations of the Literary Lab,and the landscape of computational criticism.Mark Algee-Hewitt's research focuses on the eighteenth and early nineteenth centuries in England and Germany and seeks to combine literary criticism with digital and quantitative analyses of literary texts.In particular,he is interested in the history of aesthetic theory and the development and transmission of aesthetic and philosophical concepts during the Enlightenment and Romantic periods.He is also interested in the relationship between aesthetic theory and the poetry of the long eighteenth century.Although his primary background is English literature,he also has a degree in computer science.He believes that the influence of digital humanities within the humanities disciplines is growing increasingly significant.This impact is evident in both the attraction and assistance it offers to students,as well as in the new interpretations it brings to traditional literary studies.He argues that the key to effectively integrating digital humanities into the English Department is to focus on literary research questions,exploring how digital tools can raise new questions or provide new insights into traditional research.展开更多
As an essential element of intelligent trans-port systems,Internet of vehicles(IoV)has brought an immersive user experience recently.Meanwhile,the emergence of mobile edge computing(MEC)has enhanced the computational ...As an essential element of intelligent trans-port systems,Internet of vehicles(IoV)has brought an immersive user experience recently.Meanwhile,the emergence of mobile edge computing(MEC)has enhanced the computational capability of the vehicle which reduces task processing latency and power con-sumption effectively and meets the quality of service requirements of vehicle users.However,there are still some problems in the MEC-assisted IoV system such as poor connectivity and high cost.Unmanned aerial vehicles(UAVs)equipped with MEC servers have become a promising approach for providing com-munication and computing services to mobile vehi-cles.Hence,in this article,an optimal framework for the UAV-assisted MEC system for IoV to minimize the average system cost is presented.Through joint consideration of computational offloading decisions and computational resource allocation,the optimiza-tion problem of our proposed architecture is presented to reduce system energy consumption and delay.For purpose of tackling this issue,the original non-convex issue is converted into a convex issue and the alternat-ing direction method of multipliers-based distributed optimal scheme is developed.The simulation results illustrate that the presented scheme can enhance the system performance dramatically with regard to other schemes,and the convergence of the proposed scheme is also significant.展开更多
Low earth orbit(LEO)satellites with wide coverage can carry the mobile edge computing(MEC)servers with powerful computing capabilities to form the LEO satellite edge computing system,providing computing services for t...Low earth orbit(LEO)satellites with wide coverage can carry the mobile edge computing(MEC)servers with powerful computing capabilities to form the LEO satellite edge computing system,providing computing services for the global ground users.In this paper,the computation offloading problem and resource allocation problem are formulated as a mixed integer nonlinear program(MINLP)problem.This paper proposes a computation offloading algorithm based on deep deterministic policy gradient(DDPG)to obtain the user offloading decisions and user uplink transmission power.This paper uses the convex optimization algorithm based on Lagrange multiplier method to obtain the optimal MEC server resource allocation scheme.In addition,the expression of suboptimal user local CPU cycles is derived by relaxation method.Simulation results show that the proposed algorithm can achieve excellent convergence effect,and the proposed algorithm significantly reduces the system utility values at considerable time cost compared with other algorithms.展开更多
This study first demonstrates the potential of organic photoabsorbing blends in overcoming a critical limitation of metal oxide photoanodes in tandem modules:insufficient photogenerated current.Various organic blends,...This study first demonstrates the potential of organic photoabsorbing blends in overcoming a critical limitation of metal oxide photoanodes in tandem modules:insufficient photogenerated current.Various organic blends,including PTB7-Th:FOIC,PTB7-Th:O6T-4F,PM6:Y6,and PM6:FM,were systematically tested.When coupled with electron transport layer(ETL)contacts,these blends exhibit exceptional charge separation and extraction,with PM6:Y6 achieving saturation photocurrents up to 16.8 mA cm^(-2) at 1.23 VRHE(oxygen evolution thermodynamic potential).For the first time,a tandem structure utilizing organic photoanodes has been computationally designed and fabricated and the implementation of a double PM6:Y6 photoanode/photovoltaic structure resulted in photogenerated currents exceeding 7mA cm^(-2) at 0 VRHE(hydrogen evolution thermodynamic potential)and anodic current onset potentials as low as-0.5 VRHE.The herein-presented organic-based approach paves the way for further exploration of different blend combinations to target specific oxidative reactions by selecting precise donor/acceptor candidates among the multiple existing ones.展开更多
1 Summary Mathematical modeling has become a cornerstone in understanding the complex dynamics of infectious diseases and chronic health conditions.With the advent of more refined computational techniques,researchers ...1 Summary Mathematical modeling has become a cornerstone in understanding the complex dynamics of infectious diseases and chronic health conditions.With the advent of more refined computational techniques,researchers are now able to incorporate intricate features such as delays,stochastic effects,fractional dynamics,variable-order systems,and uncertainty into epidemic models.These advancements not only improve predictive accuracy but also enable deeper insights into disease transmission,control,and policy-making.Tashfeen et al.展开更多
Adolescent idiopathic scoliosis(AIS)is a dynamic progression during growth,which requires long-term collaborations and efforts from clinicians,patients and their families.It would be beneficial to have a precise inter...Adolescent idiopathic scoliosis(AIS)is a dynamic progression during growth,which requires long-term collaborations and efforts from clinicians,patients and their families.It would be beneficial to have a precise intervention based on cross-scale understandings of the etiology,real-time sensing and actuating to enable early detection,screening and personalized treatment.We argue that merging computational intelligence and wearable technologies can bridge the gap between the current trajectory of the techniques applied to AIS and this vision.Wearable technologies such as inertial measurement units(IMUs)and surface electromyography(sEMG)have shown great potential in monitoring spinal curvature and muscle activity in real-time.For instance,IMUs can track the kinematics of the spine during daily activities,while sEMG can detect asymmetric muscle activation patterns that may contribute to scoliosis progression.Computational intelligence,particularly deep learning algorithms,can process these multi-modal data streams to identify early signs of scoliosis and adapt treatment strategies dynamically.By using their combination,we can find potential solutions for a better understanding of the disease,a more effective and intelligent way for treatment and rehabilitation.展开更多
Low Earth orbit(LEO)satellite networks have the advantages of low transmission delay and low deployment cost,playing an important role in providing reliable services to ground users.This paper studies an efficient int...Low Earth orbit(LEO)satellite networks have the advantages of low transmission delay and low deployment cost,playing an important role in providing reliable services to ground users.This paper studies an efficient inter-satellite cooperative computation offloading(ICCO)algorithm for LEO satellite networks.Specifically,an ICCO system model is constructed,which considers using neighboring satellites in the LEO satellite networks to collaboratively process tasks generated by ground user terminals,effectively improving resource utilization efficiency.Additionally,the optimization objective of minimizing the system task computation offloading delay and energy consumption is established,which is decoupled into two sub-problems.In terms of computational resource allocation,the convexity of the problem is proved through theoretical derivation,and the Lagrange multiplier method is used to obtain the optimal solution of computational resources.To deal with the task offloading decision,a dynamic sticky binary particle swarm optimization algorithm is designed to obtain the offloading decision by iteration.Simulation results show that the ICCO algorithm can effectively reduce the delay and energy consumption.展开更多
Adiabatic holonomic gates possess the geometric robustness of adiabatic geometric phases,i.e.,dependence only on the evolution path of the parameter space but not on the evolution details of the quantum system,which,w...Adiabatic holonomic gates possess the geometric robustness of adiabatic geometric phases,i.e.,dependence only on the evolution path of the parameter space but not on the evolution details of the quantum system,which,when coordinated with decoherence-free subspaces,permits additional resilience to the collective dephasing environment.However,the previous scheme[Phys.Rev.Lett.95130501(2005)]of adiabatic holonomic quantum computation in decoherence-free subspaces requires four-body interaction that is challenging in practical implementation.In this work,we put forward a scheme to realize universal adiabatic holonomic quantum computation in decoherence-free subspaces using only realistically available two-body interaction,thereby avoiding the difficulty of implementing four-body interaction.Furthermore,an arbitrary one-qubit gate in our scheme can be realized by a single-shot implementation,which eliminates the need to combine multiple gates for realizing such a gate.展开更多
Recently,the Fog-Radio Access Network(F-RAN)has gained considerable attention,because of its flexible architecture that allows rapid response to user requirements.In this paper,computational offloading in F-RAN is con...Recently,the Fog-Radio Access Network(F-RAN)has gained considerable attention,because of its flexible architecture that allows rapid response to user requirements.In this paper,computational offloading in F-RAN is considered,where multiple User Equipments(UEs)offload their computational tasks to the F-RAN through fog nodes.Each UE can select one of the fog nodes to offload its task,and each fog node may serve multiple UEs.The tasks are computed by the fog nodes or further offloaded to the cloud via a capacity-limited fronhaul link.In order to compute all UEs'tasks quickly,joint optimization of UE-Fog association,radio and computation resources of F-RAN is proposed to minimize the maximum latency of all UEs.This min-max problem is formulated as a Mixed Integer Nonlinear Program(MINP).To tackle it,first,MINP is reformulated as a continuous optimization problem,and then the Majorization Minimization(MM)method is used to find a solution.The MM approach that we develop is unconventional in that each MM subproblem is solved inexactly with the same provable convergence guarantee as the exact MM,thereby reducing the complexity of MM iteration.In addition,a cooperative offloading model is considered,where the fog nodes compress-and-forward their received signals to the cloud.Under this model,a similar min-max latency optimization problem is formulated and tackled by the inexact MM.Simulation results show that the proposed algorithms outperform some offloading strategies,and that the cooperative offloading can exploit transmission diversity better than noncooperative offloading to achieve better latency performance.展开更多
Over-the-air computation(AirComp)enables federated learning(FL)to rapidly aggregate local models at the central server using waveform superposition property of wireless channel.In this paper,a robust transmission sche...Over-the-air computation(AirComp)enables federated learning(FL)to rapidly aggregate local models at the central server using waveform superposition property of wireless channel.In this paper,a robust transmission scheme for an AirCompbased FL system with imperfect channel state information(CSI)is proposed.To model CSI uncertainty,an expectation-based error model is utilized.The main objective is to maximize the number of selected devices that meet mean-squared error(MSE)requirements for model broadcast and model aggregation.The problem is formulated as a combinatorial optimization problem and is solved in two steps.First,the priority order of devices is determined by a sparsity-inducing procedure.Then,a feasibility detection scheme is used to select the maximum number of devices to guarantee that the MSE requirements are met.An alternating optimization(AO)scheme is used to transform the resulting nonconvex problem into two convex subproblems.Numerical results illustrate the effectiveness and robustness of the proposed scheme.展开更多
基金The financial support provided by the Project of the National Natural Science Foundation of China (22308314,U22A20415)the Natural Science Foundation of Zhejiang Province (LQ24B060001)+1 种基金the "Pioneer" and "Leading Goose" Research & Development Program of Zhejiang (2022C01SA442617)the SINOPEC Technology Development Project (224244)
文摘This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators.Artificial neural networks are applied to predict the chemical performance of initiators,using simulated pyrolysis data as the training dataset.Various feature extraction methods are utilized,and five neural network architectures are developed to predict the co-cracking product distribution based on molecular structures.High-throughput screening of 12946 molecules outside the training dataset identifies the top 10 initiators for each target product—ethylene,propylene,and butadiene.The relative error between predicted and simulated values is less than 7%.Additionally,reaction pathway analysis elucidates the mechanisms by which initiators influence the distribution of cracking products.The proposed framework provides a practical and efficient approach for the rapid identification and evaluation of high-performance cracking initiators.
基金The authors are grateful for financial support from the National Key Projects for Fundamental Research and Development of China(2021YFA1500803)the National Natural Science Foundation of China(51825205,52120105002,22102202,22088102,U22A20391)+1 种基金the DNL Cooperation Fund,CAS(DNL202016)the CAS Project for Young Scientists in Basic Research(YSBR-004).
文摘Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.
文摘Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations.Hence,dual inhibition strategies are recommended to increase potency and reduce cytotoxicity.In this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities.Diversity-based High-throughput Virtual Screening(D-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and HER2.The atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand complexes.EGFR/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro validations.The atomistic Molecular Dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and HER2.The predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,respectively.The GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,respectively.Based on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required.
基金supported by the Natural Science Foundation of China (Nos.21706106,21536001 and 21322603)the National Key Basic Research Program of China ("973") (No.2013CB733503)+1 种基金the Natural Science Foundation of Jiangsu Normal University(16XLR011)Priority Academic Program Development of Jiangsu Higher Education Institutions
文摘The globally increasing concentrations of greenhouse gases in atmosphere after combustion of coal-or petroleum-based fuels give rise to tremendous interest in searching for porous materials to efficiently capture carbon dioxide(CO_2) and store methane(CH4), where the latter is a kind of clean energy source with abundant reserves and lower CO_2 emission. Hundreds of thousands of porous materials can be enrolled on the candidate list, but how to quickly identify the really promising ones, or even evolve materials(namely, rational design high-performing candidates) based on the large database of present porous materials? In this context, high-throughput computational techniques, which have emerged in the past few years as powerful tools, make the targets of fast evaluation of adsorbents and evolving materials for CO_2 capture and CH_4 storage feasible. This review provides an overview of the recent computational efforts on such related topics and discusses the further development in this field.
基金Project supported by the National Key Research and Development Program of China(Grant Nos.2017YFB0701702 and 2016YFB0700501)the National Natural Science Foundation of China(Grant Nos.61472394 and 11534012)Science and Technology Department of Sichuan Province,China(Grant No.2017JZ0001)
文摘MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.
文摘Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications.
基金the funding support from the National Key Research and Development Program of China(Grant 2016YFB0700700)National Natural Science Foundation of China(Grants 11674237,11974257)+1 种基金Priority Academic program Development of Jiangsu Higher Education Institutions(PAPD)Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies,China。
文摘Oxide double perovskites A2 B’B"O6 are a class of emerging materials in the fields of optoelectronics and catalysis.Due to the chemical flexibilities of perovskite structures,there are multiple elemental combinations of cations A,B’,and B",which leading to tremendous candidates.In this study,we comprehensively screened stable oxide double perovskite A2 B’B"O6 from a pool of 2,018 perovskite candidates using a high-throughput computational approach.By considering a tolerance factor(t)-octahedral factor(μ) phase diagram,138 candidates with Fm 3 m, P21/c,and R3 c phases were selected and systematically studied via first-principles calculations based on density functional theory.The screening procedure finally predicted the existence of 21 stable perovskites,and 14 among them have never been reported.Verification with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%.The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference,balanced electron and hole effective masses,and strong optical absorptions.The newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and photocatalysis.This study provides a route for computational screening of novel perovskites for functional applications.
基金Financial support by the Fundamental Research Funds for the Central Universities(No.buctrc201727)the Natural Science Foundation of China(No.21536001,21722602,and 21322603)。
文摘Cost effective separation of acetylene(C_2H_2)and ethylene(C_2H_4)is of key importance to obtain essential chemical raw materials for polymer industry.Due to the low compression limit of C_2H_2,there is an urgent demand to develop suitable materials for efficiently separating the two gases under ambient conditions.In this paper,we provided a high-throughput screening strategy to study porous metal-organic frameworks(MOFs)containing open metal sites(OMS)for C_2H_2/C_2H_4 separation,followed by a rational design of novel MOFs in-silico.A set of accurate force fields was established from ab initio calculations to describe the critical role of OMS towards vip molecules.From a large-scale computational screening of 916 experimental Cu-paddlewheel-based MOFs,three materials were identified with excellent separation performance.The structure-performance relationships revealed that the optimal materials should have the largest cavity diameter around 5-10?and pore volume in-between 0.3-1.0 cm^3 g^(-1).Based on the systematic screening study result,three novel MOFs were further designed with the incorporation of fluorine functional group.The results showed that Cu-OMS and the-F group on the aromatic rings close to Cu sites could generate a synergistic effect on the preferential adsorption of C_2H_2 over C_2H_4,leading to a remarkable improvement of C_2H_2 separation performance of the materials.The findings could provide insight for future experimental design and synthesis of high-performance nanostructured materials for C_2H_2/C_2H_4 separation.
基金supported by the National Research Foundation of Korea(NRF)grant funded by the Korean government(MSIT)(No.2022R1F1A1074339)。
文摘For the advancement of fast-charging sodium-ion batteries(SIBs),the synthesis of cutting-edge cathode materials with superior structural stability and enhanced Na+diffusion kinetics is imperative.Multiphase layered transition metal oxides(LTMOs),which leverage the synergistic properties of two distinct monophasic LTMOs,have garnered significant attention;however,their efficacy under fast-charging conditions remains underexplored.In this study,we developed a high-throughput computational screening framework to identify optimal dopants that maximize the electrochemical performance of LTMOs.Specifically,we evaluated the efficacy of 32 dopants based on P2/O3-type Mn/Fe-based Na_(x)Mn_(0.5)Fe_(0.5)O_(2)(NMFO)cathode material.Multiphase LTMOs satisfying criteria for thermodynamic and structural stability,minimized phase transitions,and enhanced Na^(+)diffusion were systematically screened for their suitability in fast-charging applications.The analysis identified two dopants,Ti and Zr,which met all predefined screening criteria.Furthermore,we ranked and scored dopants based on their alignment with these criteria,establishing a comprehensive dopant performance database.These findings provide a robust foundation for experimental exploration and offer detailed guidelines for tailoring dopants to optimize fast-charging SIBs.
文摘The purpose of this review is to explore the intersection of computational engineering and biomedical science,highlighting the transformative potential this convergence holds for innovation in healthcare and medical research.The review covers key topics such as computational modelling,bioinformatics,machine learning in medical diagnostics,and the integration of wearable technology for real-time health monitoring.Major findings indicate that computational models have significantly enhanced the understanding of complex biological systems,while machine learning algorithms have improved the accuracy of disease prediction and diagnosis.The synergy between bioinformatics and computational techniques has led to breakthroughs in personalized medicine,enabling more precise treatment strategies.Additionally,the integration of wearable devices with advanced computational methods has opened new avenues for continuous health monitoring and early disease detection.The review emphasizes the need for interdisciplinary collaboration to further advance this field.Future research should focus on developing more robust and scalable computational models,enhancing data integration techniques,and addressing ethical considerations related to data privacy and security.By fostering innovation at the intersection of these disciplines,the potential to revolutionize healthcare delivery and outcomes becomes increasingly attainable.
文摘The Literary Lab at Stanford University is one of the birthplaces of digital humanities and has maintained significant influence in this field over the years.Professor Hui Haifeng has been engaged in research on digital humanities and computational criticism in recent years.During his visiting scholarship at Stanford University,he participated in the activities of the Literary Lab.Taking this opportunity,he interviewed Professor Mark Algee-Hewitt,the director of the Literary Lab,discussing important topics such as the current state and reception of DH(digital humanities)in the English Department,the operations of the Literary Lab,and the landscape of computational criticism.Mark Algee-Hewitt's research focuses on the eighteenth and early nineteenth centuries in England and Germany and seeks to combine literary criticism with digital and quantitative analyses of literary texts.In particular,he is interested in the history of aesthetic theory and the development and transmission of aesthetic and philosophical concepts during the Enlightenment and Romantic periods.He is also interested in the relationship between aesthetic theory and the poetry of the long eighteenth century.Although his primary background is English literature,he also has a degree in computer science.He believes that the influence of digital humanities within the humanities disciplines is growing increasingly significant.This impact is evident in both the attraction and assistance it offers to students,as well as in the new interpretations it brings to traditional literary studies.He argues that the key to effectively integrating digital humanities into the English Department is to focus on literary research questions,exploring how digital tools can raise new questions or provide new insights into traditional research.
基金in part by the National Natural Science Foundation of China(NSFC)under Grant 62371012in part by the Beijing Natural Science Foundation under Grant 4252001.
文摘As an essential element of intelligent trans-port systems,Internet of vehicles(IoV)has brought an immersive user experience recently.Meanwhile,the emergence of mobile edge computing(MEC)has enhanced the computational capability of the vehicle which reduces task processing latency and power con-sumption effectively and meets the quality of service requirements of vehicle users.However,there are still some problems in the MEC-assisted IoV system such as poor connectivity and high cost.Unmanned aerial vehicles(UAVs)equipped with MEC servers have become a promising approach for providing com-munication and computing services to mobile vehi-cles.Hence,in this article,an optimal framework for the UAV-assisted MEC system for IoV to minimize the average system cost is presented.Through joint consideration of computational offloading decisions and computational resource allocation,the optimiza-tion problem of our proposed architecture is presented to reduce system energy consumption and delay.For purpose of tackling this issue,the original non-convex issue is converted into a convex issue and the alternat-ing direction method of multipliers-based distributed optimal scheme is developed.The simulation results illustrate that the presented scheme can enhance the system performance dramatically with regard to other schemes,and the convergence of the proposed scheme is also significant.
基金supported by National Natural Science Foundation of China No.62231012Natural Science Foundation for Outstanding Young Scholars of Heilongjiang Province under Grant YQ2020F001Heilongjiang Province Postdoctoral General Foundation under Grant AUGA4110004923.
文摘Low earth orbit(LEO)satellites with wide coverage can carry the mobile edge computing(MEC)servers with powerful computing capabilities to form the LEO satellite edge computing system,providing computing services for the global ground users.In this paper,the computation offloading problem and resource allocation problem are formulated as a mixed integer nonlinear program(MINLP)problem.This paper proposes a computation offloading algorithm based on deep deterministic policy gradient(DDPG)to obtain the user offloading decisions and user uplink transmission power.This paper uses the convex optimization algorithm based on Lagrange multiplier method to obtain the optimal MEC server resource allocation scheme.In addition,the expression of suboptimal user local CPU cycles is derived by relaxation method.Simulation results show that the proposed algorithm can achieve excellent convergence effect,and the proposed algorithm significantly reduces the system utility values at considerable time cost compared with other algorithms.
基金partly funded by a BIST Ignite Programme grant from the Barcelona Institute of Science and Technology(Code:MOLOPEC)financial support from LICROX and SOREC2 EUFunded projects(Codes:951843 and 101084326)+7 种基金the BIST Program,and Severo Ochoa Programpartially funded by CEX2019-000910-S(MCIN/AEI/10.13039/501100011033 and PID2020-112650RBI00),Fundació Cellex,Fundació Mir-PuigGeneralitat de Catalunya through CERCAfunding from the European Union’s Horizon Europe research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101081441financial support by the Agencia Estatal de Investigación(grant PRE2018-084881)the financial support by from the European Union’s Horizon Europe research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101081441support from the MCIN/AEI JdC-F Fellowship(FJC2020-043223-I)the Severo Ochoa Excellence Postdoctoral Fellowship(CEX2019-000910-S).
文摘This study first demonstrates the potential of organic photoabsorbing blends in overcoming a critical limitation of metal oxide photoanodes in tandem modules:insufficient photogenerated current.Various organic blends,including PTB7-Th:FOIC,PTB7-Th:O6T-4F,PM6:Y6,and PM6:FM,were systematically tested.When coupled with electron transport layer(ETL)contacts,these blends exhibit exceptional charge separation and extraction,with PM6:Y6 achieving saturation photocurrents up to 16.8 mA cm^(-2) at 1.23 VRHE(oxygen evolution thermodynamic potential).For the first time,a tandem structure utilizing organic photoanodes has been computationally designed and fabricated and the implementation of a double PM6:Y6 photoanode/photovoltaic structure resulted in photogenerated currents exceeding 7mA cm^(-2) at 0 VRHE(hydrogen evolution thermodynamic potential)and anodic current onset potentials as low as-0.5 VRHE.The herein-presented organic-based approach paves the way for further exploration of different blend combinations to target specific oxidative reactions by selecting precise donor/acceptor candidates among the multiple existing ones.
文摘1 Summary Mathematical modeling has become a cornerstone in understanding the complex dynamics of infectious diseases and chronic health conditions.With the advent of more refined computational techniques,researchers are now able to incorporate intricate features such as delays,stochastic effects,fractional dynamics,variable-order systems,and uncertainty into epidemic models.These advancements not only improve predictive accuracy but also enable deeper insights into disease transmission,control,and policy-making.Tashfeen et al.
基金by National Natural Science Foundation of China(No.62306083)the Postdoctoral Science Foundation of Heilongjiang Province of China(LBH-Z22175)the Ministry of Industry and Information Technology。
文摘Adolescent idiopathic scoliosis(AIS)is a dynamic progression during growth,which requires long-term collaborations and efforts from clinicians,patients and their families.It would be beneficial to have a precise intervention based on cross-scale understandings of the etiology,real-time sensing and actuating to enable early detection,screening and personalized treatment.We argue that merging computational intelligence and wearable technologies can bridge the gap between the current trajectory of the techniques applied to AIS and this vision.Wearable technologies such as inertial measurement units(IMUs)and surface electromyography(sEMG)have shown great potential in monitoring spinal curvature and muscle activity in real-time.For instance,IMUs can track the kinematics of the spine during daily activities,while sEMG can detect asymmetric muscle activation patterns that may contribute to scoliosis progression.Computational intelligence,particularly deep learning algorithms,can process these multi-modal data streams to identify early signs of scoliosis and adapt treatment strategies dynamically.By using their combination,we can find potential solutions for a better understanding of the disease,a more effective and intelligent way for treatment and rehabilitation.
基金supported in part by Sub Project of National Key Research and Development plan in 2020 NO.2020YFC1511704Beijing Information Science and Technology University NO.2020KYNH212,NO.2021CGZH302+1 种基金Beijing Science and Technology Project(Grant No.Z211100004421009)in part by the National Natural Science Foundation of China(Grant No.62301058).
文摘Low Earth orbit(LEO)satellite networks have the advantages of low transmission delay and low deployment cost,playing an important role in providing reliable services to ground users.This paper studies an efficient inter-satellite cooperative computation offloading(ICCO)algorithm for LEO satellite networks.Specifically,an ICCO system model is constructed,which considers using neighboring satellites in the LEO satellite networks to collaboratively process tasks generated by ground user terminals,effectively improving resource utilization efficiency.Additionally,the optimization objective of minimizing the system task computation offloading delay and energy consumption is established,which is decoupled into two sub-problems.In terms of computational resource allocation,the convexity of the problem is proved through theoretical derivation,and the Lagrange multiplier method is used to obtain the optimal solution of computational resources.To deal with the task offloading decision,a dynamic sticky binary particle swarm optimization algorithm is designed to obtain the offloading decision by iteration.Simulation results show that the ICCO algorithm can effectively reduce the delay and energy consumption.
基金Project supported by the National Natural Science Foundation of China(Grant No.12305021)。
文摘Adiabatic holonomic gates possess the geometric robustness of adiabatic geometric phases,i.e.,dependence only on the evolution path of the parameter space but not on the evolution details of the quantum system,which,when coordinated with decoherence-free subspaces,permits additional resilience to the collective dephasing environment.However,the previous scheme[Phys.Rev.Lett.95130501(2005)]of adiabatic holonomic quantum computation in decoherence-free subspaces requires four-body interaction that is challenging in practical implementation.In this work,we put forward a scheme to realize universal adiabatic holonomic quantum computation in decoherence-free subspaces using only realistically available two-body interaction,thereby avoiding the difficulty of implementing four-body interaction.Furthermore,an arbitrary one-qubit gate in our scheme can be realized by a single-shot implementation,which eliminates the need to combine multiple gates for realizing such a gate.
基金supported in part by the Natural Science Foundation of China (62171110,U19B2028 and U20B2070)。
文摘Recently,the Fog-Radio Access Network(F-RAN)has gained considerable attention,because of its flexible architecture that allows rapid response to user requirements.In this paper,computational offloading in F-RAN is considered,where multiple User Equipments(UEs)offload their computational tasks to the F-RAN through fog nodes.Each UE can select one of the fog nodes to offload its task,and each fog node may serve multiple UEs.The tasks are computed by the fog nodes or further offloaded to the cloud via a capacity-limited fronhaul link.In order to compute all UEs'tasks quickly,joint optimization of UE-Fog association,radio and computation resources of F-RAN is proposed to minimize the maximum latency of all UEs.This min-max problem is formulated as a Mixed Integer Nonlinear Program(MINP).To tackle it,first,MINP is reformulated as a continuous optimization problem,and then the Majorization Minimization(MM)method is used to find a solution.The MM approach that we develop is unconventional in that each MM subproblem is solved inexactly with the same provable convergence guarantee as the exact MM,thereby reducing the complexity of MM iteration.In addition,a cooperative offloading model is considered,where the fog nodes compress-and-forward their received signals to the cloud.Under this model,a similar min-max latency optimization problem is formulated and tackled by the inexact MM.Simulation results show that the proposed algorithms outperform some offloading strategies,and that the cooperative offloading can exploit transmission diversity better than noncooperative offloading to achieve better latency performance.
文摘Over-the-air computation(AirComp)enables federated learning(FL)to rapidly aggregate local models at the central server using waveform superposition property of wireless channel.In this paper,a robust transmission scheme for an AirCompbased FL system with imperfect channel state information(CSI)is proposed.To model CSI uncertainty,an expectation-based error model is utilized.The main objective is to maximize the number of selected devices that meet mean-squared error(MSE)requirements for model broadcast and model aggregation.The problem is formulated as a combinatorial optimization problem and is solved in two steps.First,the priority order of devices is determined by a sparsity-inducing procedure.Then,a feasibility detection scheme is used to select the maximum number of devices to guarantee that the MSE requirements are met.An alternating optimization(AO)scheme is used to transform the resulting nonconvex problem into two convex subproblems.Numerical results illustrate the effectiveness and robustness of the proposed scheme.
