Hydrocracking technology represents a crucial position in the conversion of heavy oil and the transformation development from oil refining to the chemical industry.The properties of catalysts are one of the key factor...Hydrocracking technology represents a crucial position in the conversion of heavy oil and the transformation development from oil refining to the chemical industry.The properties of catalysts are one of the key factors in the hydrocracking process.As the main acidic component of hydrocracking catalyst,the influence of zeolite properties on the reaction performance has been the focus of research.In this study,a series of NiMo/Al_(2)O_(3)-Y catalysts were prepared using different Y zeolites as acidic components,and their performances in the hydrocracking of n-C_(10)were also evaluated.The structure-activity relationship between Y zeolite and the cracking performance of n-C_(10)was investigated with machine learning.First,a database of the physical and chemical properties of Y zeolite and their performance was established,and the correlation analysis was also conducted.Parameters such as the cell constant,acid content,acid strength,B/L ratio,mesopore volume,micropore volume of Y zeolite,and the reaction temperature were selected as independent variables.The conversion of n-C_(10)and the ratios of products C_(3)/C_(7)and i-C_(4)/n-C_(4)were selected as dependent variables.A model was established by the random forest algorithm and a new zeolite was predicted based on it.The results of model prediction were in good agreement with the experimental results.The R^(2)of the n-C_(10)conversion,C_(3)/C_(7)ratio,and i-C_(4)/n-C_(4)ratio were 0.9866,0.9845,and 0.9922,and the minimum root mean square error values were 0.0163,0.101,and 0.0211,respectively.These results can provide reference for the development of high performance hydrocracking catalyst and technology.展开更多
The Reliability-Based Design Optimization(RBDO)of complex engineering structures considering uncertainties has problems of being high-dimensional,highly nonlinear,and timeconsuming,which requires a significant amount ...The Reliability-Based Design Optimization(RBDO)of complex engineering structures considering uncertainties has problems of being high-dimensional,highly nonlinear,and timeconsuming,which requires a significant amount of sampling simulation computation.In this paper,a basis-adaptive Polynomial Chaos(PC)-Kriging surrogate model is proposed,in order to relieve the computational burden and enhance the predictive accuracy of a metamodel.The active learning basis-adaptive PC-Kriging model is combined with a quantile-based RBDO framework.Finally,five engineering cases have been implemented,including a benchmark RBDO problem,three high-dimensional explicit problems,and a high-dimensional implicit problem.Compared with Support Vector Regression(SVR),Kriging,and polynomial chaos expansion models,results show that the proposed basis-adaptive PC-Kriging model is more accurate and efficient for RBDO problems of complex engineering structures.展开更多
High entropy alloys(HEAs)have recently become a popular category of alloys,composed of five or more elements.These alloys are of particular interest in the field of materials due to their unique structure and excellen...High entropy alloys(HEAs)have recently become a popular category of alloys,composed of five or more elements.These alloys are of particular interest in the field of materials due to their unique structure and excellent properties.However,the multi-component nature of these alloys poses challenges to traditional calculation methods,necessitating the development of alternative approaches for their analysis.Machine learning,a branch of artificial intelligence,has emerged as a promising solution to address the complexity inherent in the composition and structure of HEAs.The present review focuses on the fundamental definition and process of machine learning and its application in the research field of HEAs.The primary focus of this research field is the prediction of phase structure,hardness,strength,thermodynamic properties,and catalytic properties.In addition,future perspectives on the challenges in this research area are also presented.展开更多
Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ...Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials.展开更多
The structured low-rank model for parallel magnetic resonance(MR)imaging can efficiently reconstruct MR images with limited auto-calibration signals.To improve the reconstruction quality of MR images,we integrate the ...The structured low-rank model for parallel magnetic resonance(MR)imaging can efficiently reconstruct MR images with limited auto-calibration signals.To improve the reconstruction quality of MR images,we integrate the joint sparsity and sparsifying transform learning(JTL)into the simultaneous auto-calibrating and k-space estimation(SAKE)structured low-rank model,named JTLSAKE.The alternate direction method of multipliers is exploited to solve the resulting optimization problem,and the optimized gradient method is used to improve the convergence speed.In addition,a graphics processing unit is used to accelerate the proposed algorithm.The experimental results on four in vivo human datasets demonstrate that the reconstruction quality of the proposed algorithm is comparable to that of JTL-based low-rank modeling of local k-space neighborhoods with parallel imaging(JTL-PLORAKS),and the proposed algorithm is 46 times faster than the JTL-PLORAKS,requiring only 4 s to reconstruct a 200×200 pixels MR image with 8 channels.展开更多
Structural colors based on metasurfaces have very promising applications in areas such as optical image encryption and color printing.Herein,we propose a deep learning-enabled reverse design of polarization-selective ...Structural colors based on metasurfaces have very promising applications in areas such as optical image encryption and color printing.Herein,we propose a deep learning-enabled reverse design of polarization-selective structural color based on coding metasurface.In this study,the long short-term memory(LSTM)neural network is presented to enable the forward and inverse mapping between coding metasurface structure and corresponding color.The results show that the method can achieve 98%accuracy for the forward prediction of color and 93%accuracy for the inverse design of the structure.Moreover,a cascaded architecture is adopted to train the inverse neural network model,which can solve the nonuniqueness problem of the polarization-selective color reverse design.This study provides a new path for the application and development of structural colors.展开更多
Porosity is an important attribute for evaluating the petrophysical properties of reservoirs, and has guiding significance for the exploration and development of oil and gas. The seismic inversion is a key method for ...Porosity is an important attribute for evaluating the petrophysical properties of reservoirs, and has guiding significance for the exploration and development of oil and gas. The seismic inversion is a key method for comprehensively obtaining the porosity. Deep learning methods provide an intelligent approach to suppress the ambiguity of the conventional inversion method. However, under the trace-bytrace inversion strategy, there is a lack of constraints from geological structural information, resulting in poor lateral continuity of prediction results. In addition, the heterogeneity and the sedimentary variability of subsurface media also lead to uncertainty in intelligent prediction. To achieve fine prediction of porosity, we consider the lateral continuity and variability and propose an improved structural modeling deep learning porosity prediction method. First, we combine well data, waveform attributes, and structural information as constraints to model geophysical parameters, constructing a high-quality training dataset with sedimentary facies-controlled significance. Subsequently, we introduce a gated axial attention mechanism to enhance the features of dataset and design a bidirectional closed-loop network system constrained by inversion and forward processes. The constraint coefficient is adaptively adjusted by the petrophysical information contained between the porosity and impedance in the study area. We demonstrate the effectiveness of the adaptive coefficient through numerical experiments.Finally, we compare the performance differences between the proposed method and conventional deep learning methods using data from two study areas. The proposed method achieves better consistency with the logging porosity, demonstrating the superiority of the proposed method.展开更多
Seismic fragility analysis(SFA)is known as an effective probabilistic-based approach used to evaluate seismic fragility.There are various sources of uncertainties associated with this approach.A nuclear power plant(NP...Seismic fragility analysis(SFA)is known as an effective probabilistic-based approach used to evaluate seismic fragility.There are various sources of uncertainties associated with this approach.A nuclear power plant(NPP)system is an extremely important infrastructure and contains many structural uncertainties due to construction issues or structural deterioration during service.Simulation of structural uncertainties effects is a costly and time-consuming endeavor.A novel approach to SFA for the NPP considering structural uncertainties based on the damage state is proposed and examined.The results suggest that considering the structural uncertainties is essential in assessing the fragility of the NPP structure,and the impact of structural uncertainties tends to increase with the state of damage.Subsequently,machine learning(ML)is found to be superior in high-precision damage state identification of the NPP for reducing the time of nonlinear time-history analysis(NLTHA)and could be applied in the damage state-based SFA.Also,the impact of various sources of uncertainties is investigated through sensitivity analysis.The Sobol and Shapley additive explanations(SHAP)method can be complementary to each other and able to solve the problem of quantifying seismic and structural uncertainties simultaneously and the interaction effect of each parameter.展开更多
Finding out reasonable structures from bulky data is one of the difficulties in modeling of Bayesian network （BN）, which is also necessary in promoting the application of BN. This pa- per proposes an immune algorith...Finding out reasonable structures from bulky data is one of the difficulties in modeling of Bayesian network （BN）, which is also necessary in promoting the application of BN. This pa- per proposes an immune algorithm based method （BN-IA） for the learning of the BN structure with the idea of vaccination. Further- more, the methods on how to extract the effective vaccines from local optimal structure and root nodes are also described in details. Finally, the simulation studies are implemented with the helicopter convertor BN model and the car start BN model. The comparison results show that the proposed vaccines and the BN-IA can learn the BN structure effectively and efficiently.展开更多
Machine learning(ML)has emerged as a powerful tool for predicting polymer properties,including glass transition temperature(Tg),which is a critical factor influencing polymer applications.In this study,a dataset of po...Machine learning(ML)has emerged as a powerful tool for predicting polymer properties,including glass transition temperature(Tg),which is a critical factor influencing polymer applications.In this study,a dataset of polymer structures and their Tg values were created and represented as adjacency matrices based on molecular graph theory.Four key structural descriptors,flexibility,side chain occupancy length,polarity,and hydrogen bonding capacity,were extracted and used as inputs for ML models:Extra Trees(ET),Random Forest(RF),Gaussian Process Regression(GPR),and Gradient Boosting(GB).Among these,ET and GPR achieved the highest predictive performance,with R2 values of 0.97,and mean absolute errors(MAE)of approximately 7–7.5 K.The use of these extracted features significantly improved the prediction accuracy compared to previous studies.Feature importance analysis revealed that flexibility had the strongest influence on Tg,followed by side-chain occupancy length,hydrogen bonding,and polarity.This work demonstrates the potential of data-driven approaches in polymer science,providing a fast and reliable method for Tg prediction that does not require experimental inputs.展开更多
Ordering based search methods have advantages over graph based search methods for structure learning of Bayesian networks in terms on the efficiency. With the aim of further increasing the accuracy of ordering based s...Ordering based search methods have advantages over graph based search methods for structure learning of Bayesian networks in terms on the efficiency. With the aim of further increasing the accuracy of ordering based search methods, we first propose to increase the search space, which can facilitate escaping from the local optima. We present our search operators with majorizations, which are easy to implement. Experiments show that the proposed algorithm can obtain significantly more accurate results. With regard to the problem of the decrease on efficiency due to the increase of the search space, we then propose to add path priors as constraints into the swap process. We analyze the coefficient which may influence the performance of the proposed algorithm, the experiments show that the constraints can enhance the efficiency greatly, while has little effect on the accuracy. The final experiments show that, compared to other competitive methods, the proposed algorithm can find better solutions while holding high efficiency at the same time on both synthetic and real data sets.展开更多
The prediction of fundus fluorescein angiography(FFA)images from fundus structural images is a cutting-edge research topic in ophthalmological image processing.Prediction comprises estimating FFA from fundus camera im...The prediction of fundus fluorescein angiography(FFA)images from fundus structural images is a cutting-edge research topic in ophthalmological image processing.Prediction comprises estimating FFA from fundus camera imaging,single-phase FFA from scanning laser ophthalmoscopy(SLO),and three-phase FFA also from SLO.Although many deep learning models are available,a single model can only perform one or two of these prediction tasks.To accomplish three prediction tasks using a unified method,we propose a unified deep learning model for predicting FFA images from fundus structure images using a supervised generative adversarial network.The three prediction tasks are processed as follows:data preparation,network training under FFA supervision,and FFA image prediction from fundus structure images on a test set.By comparing the FFA images predicted by our model,pix2pix,and CycleGAN,we demonstrate the remarkable progress achieved by our proposal.The high performance of our model is validated in terms of the peak signal-to-noise ratio,structural similarity index,and mean squared error.展开更多
In view of the shortcomings of traditional Bayesian network(BN)structure learning algorithm,such as low efficiency,premature algorithm and poor learning effect,the intelligent algorithm of cuckoo search(CS)and particl...In view of the shortcomings of traditional Bayesian network(BN)structure learning algorithm,such as low efficiency,premature algorithm and poor learning effect,the intelligent algorithm of cuckoo search(CS)and particle swarm optimization(PSO)is selected.Combined with the characteristics of BN structure,a BN structure learning algorithm of CS-PSO is proposed.Firstly,the CS algorithm is improved from the following three aspects:the maximum spanning tree is used to guide the initialization direction of the CS algorithm,the fitness of the solution is used to adjust the optimization and abandoning process of the solution,and PSO algorithm is used to update the position of the CS algorithm.Secondly,according to the structure characteristics of BN,the CS-PSO algorithm is applied to the structure learning of BN.Finally,chest clinic,credit and car diagnosis classic network are utilized as the simulation model,and the modeling and simulation comparison of greedy algorithm,K2 algorithm,CS algorithm and CS-PSO algorithm are carried out.The results show that the CS-PSO algorithm has fast convergence speed,high convergence accuracy and good stability in the structure learning of BN,and it can get the accurate BN structure model faster and better.展开更多
Three-dimensional(3D)reconstruction using structured light projection has the characteristics of non-contact,high precision,easy operation,and strong real-time performance.However,for actual measurement,projection mod...Three-dimensional(3D)reconstruction using structured light projection has the characteristics of non-contact,high precision,easy operation,and strong real-time performance.However,for actual measurement,projection modulated images are disturbed by electronic noise or other interference,which reduces the precision of the measurement system.To solve this problem,a 3D measurement algorithm of structured light based on deep learning is proposed.The end-to-end multi-convolution neural network model is designed to separately extract the coarse-and fine-layer features of a 3D image.The point-cloud model is obtained by nonlinear regression.The weighting coefficient loss function is introduced to the multi-convolution neural network,and the point-cloud data are continuously optimized to obtain the 3D reconstruction model.To verify the effectiveness of the method,image datasets of different 3D gypsum models were collected,trained,and tested using the above method.Experimental results show that the algorithm effectively eliminates external light environmental interference,avoids the influence of object shape,and achieves higher stability and precision.The proposed method is proved to be effective for regular objects.展开更多
How to improve the efficiency of exact learning of the Bayesian network structure is a challenging issue.In this paper,four different causal constraints algorithms are added into score calculations to prune possible p...How to improve the efficiency of exact learning of the Bayesian network structure is a challenging issue.In this paper,four different causal constraints algorithms are added into score calculations to prune possible parent sets,improving state-ofthe-art learning algorithms’efficiency.Experimental results indicate that exact learning algorithms can significantly improve the efficiency with only a slight loss of accuracy.Under causal constraints,these exact learning algorithms can prune about 70%possible parent sets and reduce about 60%running time while only losing no more than 2%accuracy on average.Additionally,with sufficient samples,exact learning algorithms with causal constraints can also obtain the optimal network.In general,adding max-min parents and children constraints has better results in terms of efficiency and accuracy among these four causal constraints algorithms.展开更多
Accurately estimating the ocean subsurface salinity structure(OSSS)is crucial for understanding ocean dynamics and predicting climate variations.We present a convolutional neural network(CNN)model to estimate the OSSS...Accurately estimating the ocean subsurface salinity structure(OSSS)is crucial for understanding ocean dynamics and predicting climate variations.We present a convolutional neural network(CNN)model to estimate the OSSS in the Indian Ocean using satellite data and Argo observations.We evaluated the performance of the CNN model in terms of its vertical and spatial distribution,as well as seasonal variation of OSSS estimation.Results demonstrate that the CNN model accurately estimates the most significant salinity features in the Indian Ocean using sea surface data with no significant differences from Argo-derived OSSS.However,the estimation accuracy of the CNN model varies with depth,with the most challenging depth being approximately 70 m,corresponding to the halocline layer.Validations of the CNN model’s accuracy in estimating OSSS in the Indian Ocean are also conducted by comparing Argo observations and CNN model estimations along two selected sections and four selected boxes.The results show that the CNN model effectively captures the seasonal variability of salinity,demonstrating its high performance in salinity estimation using sea surface data.Our analysis reveals that sea surface salinity has the strongest correlation with OSSS in shallow layers,while sea surface height anomaly plays a more significant role in deeper layers.These preliminary results provide valuable insights into the feasibility of estimating OSSS using satellite observations and have implications for studying upper ocean dynamics using machine learning techniques.展开更多
RNAs play crucial and versatile roles in biological processes.Computational prediction approaches can help to understand RNA structures and their stabilizing factors,thus providing information on their functions,and f...RNAs play crucial and versatile roles in biological processes.Computational prediction approaches can help to understand RNA structures and their stabilizing factors,thus providing information on their functions,and facilitating the design of new RNAs.Machine learning(ML)techniques have made tremendous progress in many fields in the past few years.Although their usage in protein-related fields has a long history,the use of ML methods in predicting RNA tertiary structures is new and rare.Here,we review the recent advances of using ML methods on RNA structure predictions and discuss the advantages and limitation,the difficulties and potentials of these approaches when applied in the field.展开更多
In soft sensor field, just-in-time learning(JITL) is an effective approach to model nonlinear and time varying processes. However, most similarity criterions in JITL are computed in the input space only while ignoring...In soft sensor field, just-in-time learning(JITL) is an effective approach to model nonlinear and time varying processes. However, most similarity criterions in JITL are computed in the input space only while ignoring important output information, which may lead to inaccurate construction of relevant sample set. To solve this problem, we propose a novel supervised feature extraction method suitable for the regression problem called supervised local and non-local structure preserving projections(SLNSPP), in which both input and output information can be easily and effectively incorporated through a newly defined similarity index. The SLNSPP can not only retain the virtue of locality preserving projections but also prevent faraway points from nearing after projection,which endues SLNSPP with powerful discriminating ability. Such two good properties of SLNSPP are desirable for JITL as they are expected to enhance the accuracy of similar sample selection. Consequently, we present a SLNSPP-JITL framework for developing adaptive soft sensor, including a sparse learning strategy to limit the scale and update the frequency of database. Finally, two case studies are conducted with benchmark datasets to evaluate the performance of the proposed schemes. The results demonstrate the effectiveness of LNSPP and SLNSPP.展开更多
Structured illumination microscopy(SIM)has been widely used in live-cell superresolution(SR)imaging.However,conventional physical model-based SIM SR reconstruction algorithms are prone to artifacts in handling raw ima...Structured illumination microscopy(SIM)has been widely used in live-cell superresolution(SR)imaging.However,conventional physical model-based SIM SR reconstruction algorithms are prone to artifacts in handling raw images with low signal-to-noise ratios(SNRs).Deep-learning(DL)-based methods can address this challenge but may lead to degradation and hallucinations.By combining the physical inversion model with a total deep variation(TDV)regularization,we propose a hybrid restoration method(TDV-SIM)that outperforms conventional or DL methods in suppressing artifacts and hallucinations while maintaining resolutions.We demonstrate the performance superiority of TDV-SIM in restoring actin filaments,endoplasmic reticulum,and mitochondrial cristae from extremely low SNR raw images.Thus TDV-SIM represents the ideal method for prolonged live-cell SR imaging with minimal exposure and photodamage.Overall,TDV-SIM proves the power of integrating model-based reconstruction methods with DL ones,possibly leading to the rapid exploration of similar strategies in high-fidelity reconstructions of other microscopy methods.展开更多
The lack of the long-range order in the atomic structure challenges the identification of the structural defects,akin to dislocations in crystals,which are responsible for predicting plastic events and mechanical fail...The lack of the long-range order in the atomic structure challenges the identification of the structural defects,akin to dislocations in crystals,which are responsible for predicting plastic events and mechanical failure in metallic glasses(MGs).Although vast structural indicators have been proposed to identify the structural defects,quantitatively gauging the correlations between these proposed indicators based on the undeformed configuration and the plasticity of MGs upon external loads is still lacking.Here,we systematically analyze the ability of these indicators to predict plastic events in a representative MG model using machine learning method.Moreover,we evaluate the influences of coarse graining method and medium-range order on the predictive power.We demonstrate that indicators relevant to the low-frequency vibrational modes reveal the intrinsic structural characteristics of plastic rearrangements.Our work makes an important step towards quantitative assessments of given indicators,and thereby an effective identification of the structural defects in MGs.展开更多
文摘Hydrocracking technology represents a crucial position in the conversion of heavy oil and the transformation development from oil refining to the chemical industry.The properties of catalysts are one of the key factors in the hydrocracking process.As the main acidic component of hydrocracking catalyst,the influence of zeolite properties on the reaction performance has been the focus of research.In this study,a series of NiMo/Al_(2)O_(3)-Y catalysts were prepared using different Y zeolites as acidic components,and their performances in the hydrocracking of n-C_(10)were also evaluated.The structure-activity relationship between Y zeolite and the cracking performance of n-C_(10)was investigated with machine learning.First,a database of the physical and chemical properties of Y zeolite and their performance was established,and the correlation analysis was also conducted.Parameters such as the cell constant,acid content,acid strength,B/L ratio,mesopore volume,micropore volume of Y zeolite,and the reaction temperature were selected as independent variables.The conversion of n-C_(10)and the ratios of products C_(3)/C_(7)and i-C_(4)/n-C_(4)were selected as dependent variables.A model was established by the random forest algorithm and a new zeolite was predicted based on it.The results of model prediction were in good agreement with the experimental results.The R^(2)of the n-C_(10)conversion,C_(3)/C_(7)ratio,and i-C_(4)/n-C_(4)ratio were 0.9866,0.9845,and 0.9922,and the minimum root mean square error values were 0.0163,0.101,and 0.0211,respectively.These results can provide reference for the development of high performance hydrocracking catalyst and technology.
基金supported by the National Key R&D Program of China(No.2021YFB1715000)the National Natural Science Foundation of China(No.52375073)。
文摘The Reliability-Based Design Optimization(RBDO)of complex engineering structures considering uncertainties has problems of being high-dimensional,highly nonlinear,and timeconsuming,which requires a significant amount of sampling simulation computation.In this paper,a basis-adaptive Polynomial Chaos(PC)-Kriging surrogate model is proposed,in order to relieve the computational burden and enhance the predictive accuracy of a metamodel.The active learning basis-adaptive PC-Kriging model is combined with a quantile-based RBDO framework.Finally,five engineering cases have been implemented,including a benchmark RBDO problem,three high-dimensional explicit problems,and a high-dimensional implicit problem.Compared with Support Vector Regression(SVR),Kriging,and polynomial chaos expansion models,results show that the proposed basis-adaptive PC-Kriging model is more accurate and efficient for RBDO problems of complex engineering structures.
基金financially supported by the National Natural Science Foundation of China(Project No.52473236,62304109)Natural Science Foundation of Xinjiang Uygur Autonomous Region of China(Project No.2024D01C62).
文摘High entropy alloys(HEAs)have recently become a popular category of alloys,composed of five or more elements.These alloys are of particular interest in the field of materials due to their unique structure and excellent properties.However,the multi-component nature of these alloys poses challenges to traditional calculation methods,necessitating the development of alternative approaches for their analysis.Machine learning,a branch of artificial intelligence,has emerged as a promising solution to address the complexity inherent in the composition and structure of HEAs.The present review focuses on the fundamental definition and process of machine learning and its application in the research field of HEAs.The primary focus of this research field is the prediction of phase structure,hardness,strength,thermodynamic properties,and catalytic properties.In addition,future perspectives on the challenges in this research area are also presented.
基金supported by the Nature Science Foundation of China(Nos.61671362 and 62071366)。
文摘Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials.
基金the Yunnan Fundamental Research Projects(No.202301AT070452)the National Natural Science Foundation of China(No.61861023)。
文摘The structured low-rank model for parallel magnetic resonance(MR)imaging can efficiently reconstruct MR images with limited auto-calibration signals.To improve the reconstruction quality of MR images,we integrate the joint sparsity and sparsifying transform learning(JTL)into the simultaneous auto-calibrating and k-space estimation(SAKE)structured low-rank model,named JTLSAKE.The alternate direction method of multipliers is exploited to solve the resulting optimization problem,and the optimized gradient method is used to improve the convergence speed.In addition,a graphics processing unit is used to accelerate the proposed algorithm.The experimental results on four in vivo human datasets demonstrate that the reconstruction quality of the proposed algorithm is comparable to that of JTL-based low-rank modeling of local k-space neighborhoods with parallel imaging(JTL-PLORAKS),and the proposed algorithm is 46 times faster than the JTL-PLORAKS,requiring only 4 s to reconstruct a 200×200 pixels MR image with 8 channels.
基金supported by the National Natural Science Foundation of China(Grant Nos.62375137 and 62175114).
文摘Structural colors based on metasurfaces have very promising applications in areas such as optical image encryption and color printing.Herein,we propose a deep learning-enabled reverse design of polarization-selective structural color based on coding metasurface.In this study,the long short-term memory(LSTM)neural network is presented to enable the forward and inverse mapping between coding metasurface structure and corresponding color.The results show that the method can achieve 98%accuracy for the forward prediction of color and 93%accuracy for the inverse design of the structure.Moreover,a cascaded architecture is adopted to train the inverse neural network model,which can solve the nonuniqueness problem of the polarization-selective color reverse design.This study provides a new path for the application and development of structural colors.
基金the support of Research Program of Fine Exploration and Surrounding Rock Classification Technology for Deep Buried Long Tunnels Driven by Horizontal Directional Drilling and Magnetotelluric Methods Based on Deep Learning under Grant E202408010the Sichuan Science and Technology Program under Grant 2024NSFSC1984 and Grant 2024NSFSC1990。
文摘Porosity is an important attribute for evaluating the petrophysical properties of reservoirs, and has guiding significance for the exploration and development of oil and gas. The seismic inversion is a key method for comprehensively obtaining the porosity. Deep learning methods provide an intelligent approach to suppress the ambiguity of the conventional inversion method. However, under the trace-bytrace inversion strategy, there is a lack of constraints from geological structural information, resulting in poor lateral continuity of prediction results. In addition, the heterogeneity and the sedimentary variability of subsurface media also lead to uncertainty in intelligent prediction. To achieve fine prediction of porosity, we consider the lateral continuity and variability and propose an improved structural modeling deep learning porosity prediction method. First, we combine well data, waveform attributes, and structural information as constraints to model geophysical parameters, constructing a high-quality training dataset with sedimentary facies-controlled significance. Subsequently, we introduce a gated axial attention mechanism to enhance the features of dataset and design a bidirectional closed-loop network system constrained by inversion and forward processes. The constraint coefficient is adaptively adjusted by the petrophysical information contained between the porosity and impedance in the study area. We demonstrate the effectiveness of the adaptive coefficient through numerical experiments.Finally, we compare the performance differences between the proposed method and conventional deep learning methods using data from two study areas. The proposed method achieves better consistency with the logging porosity, demonstrating the superiority of the proposed method.
基金National Natural Science Foundation of China under Grant Nos.52208191 and 51908397Shanxi Province Science Foundation for Youths under Grant No.201901D211025China Postdoctoral Science Foundation under Grant No.2020M670695。
文摘Seismic fragility analysis(SFA)is known as an effective probabilistic-based approach used to evaluate seismic fragility.There are various sources of uncertainties associated with this approach.A nuclear power plant(NPP)system is an extremely important infrastructure and contains many structural uncertainties due to construction issues or structural deterioration during service.Simulation of structural uncertainties effects is a costly and time-consuming endeavor.A novel approach to SFA for the NPP considering structural uncertainties based on the damage state is proposed and examined.The results suggest that considering the structural uncertainties is essential in assessing the fragility of the NPP structure,and the impact of structural uncertainties tends to increase with the state of damage.Subsequently,machine learning(ML)is found to be superior in high-precision damage state identification of the NPP for reducing the time of nonlinear time-history analysis(NLTHA)and could be applied in the damage state-based SFA.Also,the impact of various sources of uncertainties is investigated through sensitivity analysis.The Sobol and Shapley additive explanations(SHAP)method can be complementary to each other and able to solve the problem of quantifying seismic and structural uncertainties simultaneously and the interaction effect of each parameter.
基金supported by the National Natural Science Foundation of China(7110111671271170)+1 种基金the Program for New Century Excellent Talents in University(NCET-13-0475)the Basic Research Foundation of NPU(JC20120228)
文摘Finding out reasonable structures from bulky data is one of the difficulties in modeling of Bayesian network （BN）, which is also necessary in promoting the application of BN. This pa- per proposes an immune algorithm based method （BN-IA） for the learning of the BN structure with the idea of vaccination. Further- more, the methods on how to extract the effective vaccines from local optimal structure and root nodes are also described in details. Finally, the simulation studies are implemented with the helicopter convertor BN model and the car start BN model. The comparison results show that the proposed vaccines and the BN-IA can learn the BN structure effectively and efficiently.
文摘Machine learning(ML)has emerged as a powerful tool for predicting polymer properties,including glass transition temperature(Tg),which is a critical factor influencing polymer applications.In this study,a dataset of polymer structures and their Tg values were created and represented as adjacency matrices based on molecular graph theory.Four key structural descriptors,flexibility,side chain occupancy length,polarity,and hydrogen bonding capacity,were extracted and used as inputs for ML models:Extra Trees(ET),Random Forest(RF),Gaussian Process Regression(GPR),and Gradient Boosting(GB).Among these,ET and GPR achieved the highest predictive performance,with R2 values of 0.97,and mean absolute errors(MAE)of approximately 7–7.5 K.The use of these extracted features significantly improved the prediction accuracy compared to previous studies.Feature importance analysis revealed that flexibility had the strongest influence on Tg,followed by side-chain occupancy length,hydrogen bonding,and polarity.This work demonstrates the potential of data-driven approaches in polymer science,providing a fast and reliable method for Tg prediction that does not require experimental inputs.
基金supported by the National Natural Science Fundation of China(61573285)the Doctoral Fundation of China(2013ZC53037)
文摘Ordering based search methods have advantages over graph based search methods for structure learning of Bayesian networks in terms on the efficiency. With the aim of further increasing the accuracy of ordering based search methods, we first propose to increase the search space, which can facilitate escaping from the local optima. We present our search operators with majorizations, which are easy to implement. Experiments show that the proposed algorithm can obtain significantly more accurate results. With regard to the problem of the decrease on efficiency due to the increase of the search space, we then propose to add path priors as constraints into the swap process. We analyze the coefficient which may influence the performance of the proposed algorithm, the experiments show that the constraints can enhance the efficiency greatly, while has little effect on the accuracy. The final experiments show that, compared to other competitive methods, the proposed algorithm can find better solutions while holding high efficiency at the same time on both synthetic and real data sets.
基金supported in part by the Gusu Innovation and Entrepreneurship Leading Talents in Suzhou City,grant numbers ZXL2021425 and ZXL2022476Doctor of Innovation and Entrepreneurship Program in Jiangsu Province,grant number JSSCBS20211440+6 种基金Jiangsu Province Key R&D Program,grant number BE2019682Natural Science Foundation of Jiangsu Province,grant number BK20200214National Key R&D Program of China,grant number 2017YFB0403701National Natural Science Foundation of China,grant numbers 61605210,61675226,and 62075235Youth Innovation Promotion Association of Chinese Academy of Sciences,grant number 2019320Frontier Science Research Project of the Chinese Academy of Sciences,grant number QYZDB-SSW-JSC03Strategic Priority Research Program of the Chinese Academy of Sciences,grant number XDB02060000.
文摘The prediction of fundus fluorescein angiography(FFA)images from fundus structural images is a cutting-edge research topic in ophthalmological image processing.Prediction comprises estimating FFA from fundus camera imaging,single-phase FFA from scanning laser ophthalmoscopy(SLO),and three-phase FFA also from SLO.Although many deep learning models are available,a single model can only perform one or two of these prediction tasks.To accomplish three prediction tasks using a unified method,we propose a unified deep learning model for predicting FFA images from fundus structure images using a supervised generative adversarial network.The three prediction tasks are processed as follows:data preparation,network training under FFA supervision,and FFA image prediction from fundus structure images on a test set.By comparing the FFA images predicted by our model,pix2pix,and CycleGAN,we demonstrate the remarkable progress achieved by our proposal.The high performance of our model is validated in terms of the peak signal-to-noise ratio,structural similarity index,and mean squared error.
基金National Natural Science Foundation of China(Nos.61164010,61233003)。
文摘In view of the shortcomings of traditional Bayesian network(BN)structure learning algorithm,such as low efficiency,premature algorithm and poor learning effect,the intelligent algorithm of cuckoo search(CS)and particle swarm optimization(PSO)is selected.Combined with the characteristics of BN structure,a BN structure learning algorithm of CS-PSO is proposed.Firstly,the CS algorithm is improved from the following three aspects:the maximum spanning tree is used to guide the initialization direction of the CS algorithm,the fitness of the solution is used to adjust the optimization and abandoning process of the solution,and PSO algorithm is used to update the position of the CS algorithm.Secondly,according to the structure characteristics of BN,the CS-PSO algorithm is applied to the structure learning of BN.Finally,chest clinic,credit and car diagnosis classic network are utilized as the simulation model,and the modeling and simulation comparison of greedy algorithm,K2 algorithm,CS algorithm and CS-PSO algorithm are carried out.The results show that the CS-PSO algorithm has fast convergence speed,high convergence accuracy and good stability in the structure learning of BN,and it can get the accurate BN structure model faster and better.
基金funded by Scientific and Technological Projects of Henan Province under Grant 182102210065Key Scientific Research Projects of Henan Universities under Grant 15A413015.
文摘Three-dimensional(3D)reconstruction using structured light projection has the characteristics of non-contact,high precision,easy operation,and strong real-time performance.However,for actual measurement,projection modulated images are disturbed by electronic noise or other interference,which reduces the precision of the measurement system.To solve this problem,a 3D measurement algorithm of structured light based on deep learning is proposed.The end-to-end multi-convolution neural network model is designed to separately extract the coarse-and fine-layer features of a 3D image.The point-cloud model is obtained by nonlinear regression.The weighting coefficient loss function is introduced to the multi-convolution neural network,and the point-cloud data are continuously optimized to obtain the 3D reconstruction model.To verify the effectiveness of the method,image datasets of different 3D gypsum models were collected,trained,and tested using the above method.Experimental results show that the algorithm effectively eliminates external light environmental interference,avoids the influence of object shape,and achieves higher stability and precision.The proposed method is proved to be effective for regular objects.
基金supported by the National Natural Science Foundation of China(61573285).
文摘How to improve the efficiency of exact learning of the Bayesian network structure is a challenging issue.In this paper,four different causal constraints algorithms are added into score calculations to prune possible parent sets,improving state-ofthe-art learning algorithms’efficiency.Experimental results indicate that exact learning algorithms can significantly improve the efficiency with only a slight loss of accuracy.Under causal constraints,these exact learning algorithms can prune about 70%possible parent sets and reduce about 60%running time while only losing no more than 2%accuracy on average.Additionally,with sufficient samples,exact learning algorithms with causal constraints can also obtain the optimal network.In general,adding max-min parents and children constraints has better results in terms of efficiency and accuracy among these four causal constraints algorithms.
基金Supported by the National Key Research and Development Program of China(No.2022YFF0801400)the National Natural Science Foundation of China(No.42176010)the Natural Science Foundation of Shandong Province,China(No.ZR2021MD022)。
文摘Accurately estimating the ocean subsurface salinity structure(OSSS)is crucial for understanding ocean dynamics and predicting climate variations.We present a convolutional neural network(CNN)model to estimate the OSSS in the Indian Ocean using satellite data and Argo observations.We evaluated the performance of the CNN model in terms of its vertical and spatial distribution,as well as seasonal variation of OSSS estimation.Results demonstrate that the CNN model accurately estimates the most significant salinity features in the Indian Ocean using sea surface data with no significant differences from Argo-derived OSSS.However,the estimation accuracy of the CNN model varies with depth,with the most challenging depth being approximately 70 m,corresponding to the halocline layer.Validations of the CNN model’s accuracy in estimating OSSS in the Indian Ocean are also conducted by comparing Argo observations and CNN model estimations along two selected sections and four selected boxes.The results show that the CNN model effectively captures the seasonal variability of salinity,demonstrating its high performance in salinity estimation using sea surface data.Our analysis reveals that sea surface salinity has the strongest correlation with OSSS in shallow layers,while sea surface height anomaly plays a more significant role in deeper layers.These preliminary results provide valuable insights into the feasibility of estimating OSSS using satellite observations and have implications for studying upper ocean dynamics using machine learning techniques.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11774158,11974173,11774157,and 11934008)。
文摘RNAs play crucial and versatile roles in biological processes.Computational prediction approaches can help to understand RNA structures and their stabilizing factors,thus providing information on their functions,and facilitating the design of new RNAs.Machine learning(ML)techniques have made tremendous progress in many fields in the past few years.Although their usage in protein-related fields has a long history,the use of ML methods in predicting RNA tertiary structures is new and rare.Here,we review the recent advances of using ML methods on RNA structure predictions and discuss the advantages and limitation,the difficulties and potentials of these approaches when applied in the field.
基金Supported by the National Natural Science Foundation of China(61273160)the Fundamental Research Funds for the Central Universities(14CX06067A,13CX05021A)
文摘In soft sensor field, just-in-time learning(JITL) is an effective approach to model nonlinear and time varying processes. However, most similarity criterions in JITL are computed in the input space only while ignoring important output information, which may lead to inaccurate construction of relevant sample set. To solve this problem, we propose a novel supervised feature extraction method suitable for the regression problem called supervised local and non-local structure preserving projections(SLNSPP), in which both input and output information can be easily and effectively incorporated through a newly defined similarity index. The SLNSPP can not only retain the virtue of locality preserving projections but also prevent faraway points from nearing after projection,which endues SLNSPP with powerful discriminating ability. Such two good properties of SLNSPP are desirable for JITL as they are expected to enhance the accuracy of similar sample selection. Consequently, we present a SLNSPP-JITL framework for developing adaptive soft sensor, including a sparse learning strategy to limit the scale and update the frequency of database. Finally, two case studies are conducted with benchmark datasets to evaluate the performance of the proposed schemes. The results demonstrate the effectiveness of LNSPP and SLNSPP.
基金support by grants from the National Science and Technology Major Project Program(Grant Nos.2021YFA1100201,2022YFF0712500,and 2022YFC3400600)the National Natural Science Foundation of China(Grant Nos.92054301,81925022,92150301,32170691,62103071,and 31901061)+5 种基金the Beijing Natural Science Foundation(Grant No.Z20J00059)the Lingang Laboratory(Grant No.LG-QS-202206-06)Clinical Medicine Plus X-Young Scholars Project,Peking University,the Fundamental Research Funds for the Central Universities,the Natural Science Foundation of Chongqing(Grant No.cstc2021jcyj-msxmX0526)the Science and Technology Research Program of Chongqing Municipal Education Commission(Grant No.KJQN202100630)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDA16021200)the High-Performance Computing Platform of Peking University.
文摘Structured illumination microscopy(SIM)has been widely used in live-cell superresolution(SR)imaging.However,conventional physical model-based SIM SR reconstruction algorithms are prone to artifacts in handling raw images with low signal-to-noise ratios(SNRs).Deep-learning(DL)-based methods can address this challenge but may lead to degradation and hallucinations.By combining the physical inversion model with a total deep variation(TDV)regularization,we propose a hybrid restoration method(TDV-SIM)that outperforms conventional or DL methods in suppressing artifacts and hallucinations while maintaining resolutions.We demonstrate the performance superiority of TDV-SIM in restoring actin filaments,endoplasmic reticulum,and mitochondrial cristae from extremely low SNR raw images.Thus TDV-SIM represents the ideal method for prolonged live-cell SR imaging with minimal exposure and photodamage.Overall,TDV-SIM proves the power of integrating model-based reconstruction methods with DL ones,possibly leading to the rapid exploration of similar strategies in high-fidelity reconstructions of other microscopy methods.
基金the Science Challenge Project(Grant No.TZ2018004)the NSAF Joint Program(Grant No.U1930402)+1 种基金the National Natural Science Foundation of China(Grant No.51801230)the National Key Research and Development Program of China(Grant No.2018YFA0703601).
文摘The lack of the long-range order in the atomic structure challenges the identification of the structural defects,akin to dislocations in crystals,which are responsible for predicting plastic events and mechanical failure in metallic glasses(MGs).Although vast structural indicators have been proposed to identify the structural defects,quantitatively gauging the correlations between these proposed indicators based on the undeformed configuration and the plasticity of MGs upon external loads is still lacking.Here,we systematically analyze the ability of these indicators to predict plastic events in a representative MG model using machine learning method.Moreover,we evaluate the influences of coarse graining method and medium-range order on the predictive power.We demonstrate that indicators relevant to the low-frequency vibrational modes reveal the intrinsic structural characteristics of plastic rearrangements.Our work makes an important step towards quantitative assessments of given indicators,and thereby an effective identification of the structural defects in MGs.
