Wearable wristband systems leverage deep learning to revolutionize hand gesture recognition in daily activities.Unlike existing approaches that often focus on static gestures and require extensive labeled data,the pro...Wearable wristband systems leverage deep learning to revolutionize hand gesture recognition in daily activities.Unlike existing approaches that often focus on static gestures and require extensive labeled data,the proposed wearable wristband with selfsupervised contrastive learning excels at dynamic motion tracking and adapts rapidly across multiple scenarios.It features a four-channel sensing array composed of an ionic hydrogel with hierarchical microcone structures and ultrathin flexible electrodes,resulting in high-sensitivity capacitance output.Through wireless transmission from a Wi-Fi module,the proposed algorithm learns latent features from the unlabeled signals of random wrist movements.Remarkably,only few-shot labeled data are sufficient for fine-tuning the model,enabling rapid adaptation to various tasks.The system achieves a high accuracy of 94.9%in different scenarios,including the prediction of eight-direction commands,and air-writing of all numbers and letters.The proposed method facilitates smooth transitions between multiple tasks without the need for modifying the structure or undergoing extensive task-specific training.Its utility has been further extended to enhance human–machine interaction over digital platforms,such as game controls,calculators,and three-language login systems,offering users a natural and intuitive way of communication.展开更多
The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design platform.High-throughput screening of catalytic performance is feasible since the large MOF str...The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design platform.High-throughput screening of catalytic performance is feasible since the large MOF structure database is available.In this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition reaction.The descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification criterion.The feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were discovered.Among them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.展开更多
Federated learning(FL)is a distributed machine learning paradigm for edge cloud computing.FL can facilitate data-driven decision-making in tactical scenarios,effectively addressing both data volume and infrastructure ...Federated learning(FL)is a distributed machine learning paradigm for edge cloud computing.FL can facilitate data-driven decision-making in tactical scenarios,effectively addressing both data volume and infrastructure challenges in edge environments.However,the diversity of clients in edge cloud computing presents significant challenges for FL.Personalized federated learning(pFL)received considerable attention in recent years.One example of pFL involves exploiting the global and local information in the local model.Current pFL algorithms experience limitations such as slow convergence speed,catastrophic forgetting,and poor performance in complex tasks,which still have significant shortcomings compared to the centralized learning.To achieve high pFL performance,we propose FedCLCC:Federated Contrastive Learning and Conditional Computing.The core of FedCLCC is the use of contrastive learning and conditional computing.Contrastive learning determines the feature representation similarity to adjust the local model.Conditional computing separates the global and local information and feeds it to their corresponding heads for global and local handling.Our comprehensive experiments demonstrate that FedCLCC outperforms other state-of-the-art FL algorithms.展开更多
The burgeoning market for lithium-ion batteries has stimulated a growing need for more reliable battery performance monitoring. Accurate state-of-health(SOH) estimation is critical for ensuring battery operational per...The burgeoning market for lithium-ion batteries has stimulated a growing need for more reliable battery performance monitoring. Accurate state-of-health(SOH) estimation is critical for ensuring battery operational performance. Despite numerous data-driven methods reported in existing research for battery SOH estimation, these methods often exhibit inconsistent performance across different application scenarios. To address this issue and overcome the performance limitations of individual data-driven models,integrating multiple models for SOH estimation has received considerable attention. Ensemble learning(EL) typically leverages the strengths of multiple base models to achieve more robust and accurate outputs. However, the lack of a clear review of current research hinders the further development of ensemble methods in SOH estimation. Therefore, this paper comprehensively reviews multi-model ensemble learning methods for battery SOH estimation. First, existing ensemble methods are systematically categorized into 6 classes based on their combination strategies. Different realizations and underlying connections are meticulously analyzed for each category of EL methods, highlighting distinctions, innovations, and typical applications. Subsequently, these ensemble methods are comprehensively compared in terms of base models, combination strategies, and publication trends. Evaluations across 6 dimensions underscore the outstanding performance of stacking-based ensemble methods. Following this, these ensemble methods are further inspected from the perspectives of weighted ensemble and diversity, aiming to inspire potential approaches for enhancing ensemble performance. Moreover, addressing challenges such as base model selection, measuring model robustness and uncertainty, and interpretability of ensemble models in practical applications is emphasized. Finally, future research prospects are outlined, specifically noting that deep learning ensemble is poised to advance ensemble methods for battery SOH estimation. The convergence of advanced machine learning with ensemble learning is anticipated to yield valuable avenues for research. Accelerated research in ensemble learning holds promising prospects for achieving more accurate and reliable battery SOH estimation under real-world conditions.展开更多
Essential proteins are crucial for biological processes and can be identified through both experimental and computational methods.While experimental approaches are highly accurate,they often demand extensive time and ...Essential proteins are crucial for biological processes and can be identified through both experimental and computational methods.While experimental approaches are highly accurate,they often demand extensive time and resources.To address these challenges,we present a computational ensemble learning framework designed to identify essential proteins more efficiently.Our method begins by using node2vec to transform proteins in the protein–protein interaction(PPI)network into continuous,low-dimensional vectors.We also extract a range of features from protein sequences,including graph-theory-based,information-based,compositional,and physiochemical attributes.Additionally,we leverage deep learning techniques to analyze high-dimensional position-specific scoring matrices(PSSMs)and capture evolutionary information.We then combine these features for classification using various machine learning algorithms.To enhance performance,we integrate the outputs of these algorithms through ensemble methods such as voting,weighted averaging,and stacking.This approach effectively addresses data imbalances and improves both robustness and accuracy.Our ensemble learning framework achieves an AUC of 0.960 and an accuracy of 0.9252,outperforming other computational methods.These results demonstrate the effectiveness of our approach in accurately identifying essential proteins and highlight its superior feature extraction capabilities.展开更多
The unique long-range disordered atomic arrangement inherent in amorphous materials endows them with a range of superior properties,rendering them highly promising for applications in catalysis,medicine,and battery te...The unique long-range disordered atomic arrangement inherent in amorphous materials endows them with a range of superior properties,rendering them highly promising for applications in catalysis,medicine,and battery technology,among other fields.Since not all materials can be synthesized into an amorphous structure,the composition design of amorphous materials holds significant importance.Machine learning offers a valuable alternative to traditional“trial-anderror”methods by predicting properties through experimental data,thus providing efficient guidance in material design.In this study,we develop a machine learning workflow to predict the critical casting diameter,glass transition temperature,and Young's modulus for 45 ternary reported amorphous alloy systems.The predicted results have been organized into a database,enabling direct retrieval of predicted values based on compositional information.Furthermore,the applications of high glass forming ability region screening for specified system,multi-property target system screening and high glass forming ability region search through iteration are also demonstrated.By utilizing machine learning predictions,researchers can effectively narrow the experimental scope and expedite the exploration of compositions.展开更多
Classification of quantum phases is one of the most important areas of research in condensed matter physics.In this work,we obtain the phase diagram of one-dimensional quasiperiodic models via unsupervised learning.Fi...Classification of quantum phases is one of the most important areas of research in condensed matter physics.In this work,we obtain the phase diagram of one-dimensional quasiperiodic models via unsupervised learning.Firstly,we choose two advanced unsupervised learning algorithms,namely,density-based spatial clustering of applications with noise(DBSCAN)and ordering points to identify the clustering structure(OPTICS),to explore the distinct phases of the Aubry–André–Harper model and the quasiperiodic p-wave model.The unsupervised learning results match well with those obtained through traditional numerical diagonalization.Finally,we assess similarity across different algorithms and find that the highest degree of similarity between the results of unsupervised learning algorithms and those of traditional algorithms exceeds 98%.Our work sheds light on applications of unsupervised learning for phase classification.展开更多
Accurate channel state information(CSI)is crucial for 6G wireless communication systems to accommodate the growing demands of mobile broadband services.In massive multiple-input multiple-output(MIMO)systems,traditiona...Accurate channel state information(CSI)is crucial for 6G wireless communication systems to accommodate the growing demands of mobile broadband services.In massive multiple-input multiple-output(MIMO)systems,traditional CSI feedback approaches face challenges such as performance degradation due to feedback delay and channel aging caused by user mobility.To address these issues,we propose a novel spatio-temporal predictive network(STPNet)that jointly integrates CSI feedback and prediction modules.STPNet employs stacked Inception modules to learn the spatial correlation and temporal evolution of CSI,which captures both the local and the global spatiotemporal features.In addition,the signal-to-noise ratio(SNR)adaptive module is designed to adapt flexibly to diverse feedback channel conditions.Simulation results demonstrate that STPNet outperforms existing channel prediction methods under various channel conditions.展开更多
Nonlinear science is a fundamental area of physics research that investigates complex dynamical systems which are often characterized by high sensitivity and nonlinear behaviors.Numerical simulations play a pivotal ro...Nonlinear science is a fundamental area of physics research that investigates complex dynamical systems which are often characterized by high sensitivity and nonlinear behaviors.Numerical simulations play a pivotal role in nonlinear science,serving as a critical tool for revealing the underlying principles governing these systems.In addition,they play a crucial role in accelerating progress across various fields,such as climate modeling,weather forecasting,and fluid dynamics.However,their high computational cost limits their application in high-precision or long-duration simulations.In this study,we propose a novel data-driven approach for simulating complex physical systems,particularly turbulent phenomena.Specifically,we develop an efficient surrogate model based on the wavelet neural operator(WNO).Experimental results demonstrate that the enhanced WNO model can accurately simulate small-scale turbulent flows while using lower computational costs.In simulations of complex physical fields,the improved WNO model outperforms established deep learning models,such as U-Net,Res Net,and the Fourier neural operator(FNO),in terms of accuracy.Notably,the improved WNO model exhibits exceptional generalization capabilities,maintaining stable performance across a wide range of initial conditions and high-resolution scenarios without retraining.This study highlights the significant potential of the enhanced WNO model for simulating complex physical systems,providing strong evidence to support the development of more efficient,scalable,and high-precision simulation techniques.展开更多
BACKGROUND:Rapid and accurate identification of high-risk patients in the emergency departments(EDs)is crucial for optimizing resource allocation and improving patient outcomes.This study aimed to develop an early pre...BACKGROUND:Rapid and accurate identification of high-risk patients in the emergency departments(EDs)is crucial for optimizing resource allocation and improving patient outcomes.This study aimed to develop an early prediction model for identifying high-risk patients in EDs using initial vital sign measurements.METHODS:This retrospective cohort study analyzed initial vital signs from the Chinese Emergency Triage,Assessment,and Treatment(CETAT)database,which was collected between January 1^(st),2020,and June 25^(th),2023.The primary outcome was the identification of high-risk patients needing immediate treatment.Various machine learning methods,including a deep-learningbased multilayer perceptron(MLP)classifier were evaluated.Model performance was assessed using the area under the receiver operating characteristic curve(AUC-ROC).AUC-ROC values were reported for three scenarios:a default case,a scenario requiring sensitivity greater than 0.8(Scenario I),and a scenario requiring specificity greater than 0.8(Scenario II).SHAP values were calculated to determine the importance of each predictor within the MLP model.RESULTS:A total of 38,797 patients were analyzed,of whom 18.2%were identified as high-risk.Comparative analysis of the predictive models for high-risk patients showed AUC-ROC values ranging from 0.717 to 0.738,with the MLP model outperforming logistic regression(LR),Gaussian Naive Bayes(GNB),and the National Early Warning Score(NEWS).SHAP value analysis identified coma state,peripheral capillary oxygen saturation(SpO_(2)),and systolic blood pressure as the top three predictive factors in the MLP model,with coma state exerting the most contribution.CONCLUSION:Compared with other methods,the MLP model with initial vital signs demonstrated optimal prediction accuracy,highlighting its potential to enhance clinical decision-making in triage in the EDs.展开更多
Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents...Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.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
Organic solar cells(OSCs) hold great potential as a photovoltaic technology for practical applications.However, the traditional experimental trial-and-error method for designing and engineering OSCs can be complex, ex...Organic solar cells(OSCs) hold great potential as a photovoltaic technology for practical applications.However, the traditional experimental trial-and-error method for designing and engineering OSCs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy of materials with commendable accuracy. The PM6 donor has great potential for high-performance OSCs. However, it is crucial for the rational design of a ternary blend to accurately forecast the power conversion efficiency(PCE) of ternary OSCs(TOSCs) based on a PM6 donor.Accordingly, we collected the device parameters of PM6-based TOSCs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study, we used five different ML algorithms for analysis and prediction. For the analysis, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of PM6-based TOSCs. Finally, we validated the ML outcomes by fabricating PM6-based TOSCs. Our study presents a rapid strategy for assessing a high PCE while elucidating the substantial influence of diverse descriptors.展开更多
Perovskite solar cells(PSCs)have developed rapidly,positioning them as potential candidates for nextgeneration renewable energy sources.However,conventional trial-and-error approaches and the vast compositional parame...Perovskite solar cells(PSCs)have developed rapidly,positioning them as potential candidates for nextgeneration renewable energy sources.However,conventional trial-and-error approaches and the vast compositional parameter space continue to pose challenges in the pursuit of exceptional performance and high stability of perovskite-based optoelectronics.The increasing demand for novel materials in optoelectronic devices and establishment of substantial databases has enabled data-driven machinelearning(ML)approaches to swiftly advance in the materials field.This review succinctly outlines the fundamental ML procedures,techniques,and recent breakthroughs,particularly in predicting the physical characteristics of perovskite materials.Moreover,it highlights research endeavors aimed at optimizing and screening materials to enhance the efficiency and stability of PSCs.Additionally,this review highlights recent efforts in using characterization data for ML,exploring their correlations with material properties and device performance,which are actively being researched,but they have yet to receive significant attention.Lastly,we provide future perspectives,such as leveraging Large Language Models(LLMs)and text-mining,to expedite the discovery of novel perovskite materials and expand their utilization across various optoelectronic fields.展开更多
Accurate prediction of the remaining useful life(RUL)is crucial for the design and management of lithium-ion batteries.Although various machine learning models offer promising predictions,one critical but often overlo...Accurate prediction of the remaining useful life(RUL)is crucial for the design and management of lithium-ion batteries.Although various machine learning models offer promising predictions,one critical but often overlooked challenge is their demand for considerable run-to-failure data for training.Collection of such training data leads to prohibitive testing efforts as the run-to-failure tests can last for years.Here,we propose a semi-supervised representation learning method to enhance prediction accuracy by learning from data without RUL labels.Our approach builds on a sophisticated deep neural network that comprises an encoder and three decoder heads to extract time-dependent representation features from short-term battery operating data regardless of the existence of RUL labels.The approach is validated using three datasets collected from 34 batteries operating under various conditions,encompassing over 19,900 charge and discharge cycles.Our method achieves a root mean squared error(RMSE)within 25 cycles,even when only 1/50 of the training dataset is labelled,representing a reduction of 48%compared to the conventional approach.We also demonstrate the method's robustness with varying numbers of labelled data and different weights assigned to the three decoder heads.The projection of extracted features in low space reveals that our method effectively learns degradation features from unlabelled data.Our approach highlights the promise of utilising semi-supervised learning to reduce the data demand for reliability monitoring of energy devices.展开更多
Nirmal et al.presented a machine learning-based design of ternary organic solar cells,utilizing feature importance[1].This paper highlights the alarming potential biases in the use of feature importance in machine lea...Nirmal et al.presented a machine learning-based design of ternary organic solar cells,utilizing feature importance[1].This paper highlights the alarming potential biases in the use of feature importance in machine learning,which can lead to incorrect conclusions and outcomes.Many scientists and researchers including Nirmal et al.are unaware that feature importances in machine learning in general are model-specific and do not necessarily represent true associations between the target and features.展开更多
Biomedical big data,characterized by its massive scale,multi-dimensionality,and heterogeneity,offers novel perspectives for disease research,elucidates biological principles,and simultaneously prompts changes in relat...Biomedical big data,characterized by its massive scale,multi-dimensionality,and heterogeneity,offers novel perspectives for disease research,elucidates biological principles,and simultaneously prompts changes in related research methodologies.Biomedical ontology,as a shared formal conceptual system,not only offers standardized terms for multi-source biomedical data but also provides a solid data foundation and framework for biomedical research.In this review,we summarize enrichment analysis and deep learning for biomedical ontology based on its structure and semantic annotation properties,highlighting how technological advancements are enabling the more comprehensive use of ontology information.Enrichment analysis represents an important application of ontology to elucidate the potential biological significance for a particular molecular list.Deep learning,on the other hand,represents an increasingly powerful analytical tool that can be more widely combined with ontology for analysis and prediction.With the continuous evolution of big data technologies,the integration of these technologies with biomedical ontologies is opening up exciting new possibilities for advancing biomedical research.展开更多
LiFePO_(4) is a cathode material with good thermal stability,but low thermal conductivity is a critical problem.In this study,we employ a machine learning potential approach based on first-principles methods combined ...LiFePO_(4) is a cathode material with good thermal stability,but low thermal conductivity is a critical problem.In this study,we employ a machine learning potential approach based on first-principles methods combined with the Boltzmann transport theory to investigate the influence of Na substitution on the thermal conductivity of LiFePO_(4) and the impact of Li-ion de-embedding on the thermal conductivity of Li_(3/4)Na_(1/4)FePO_(4),with the aim of enhancing heat dissipation in Li-ion batteries.The results show a significant increase in thermal conductivity due to an increase in phonon group velocity and a decrease in phonon anharmonic scattering by Na substitution.In addition,the thermal conductivity increases significantly with decreasing Li-ion concentration due to the increase in phonon lifetime.Our work guides the improvement of the thermal conductivity of Li FePO_4,emphasizing the crucial roles of both substitution and Li-ion detachment/intercalation for the thermal management of electrochemical energy storage devices.展开更多
In this study,an end-to-end deep learning method is proposed to improve the accuracy of continuum estimation in low-resolution gamma-ray spectra.A novel process for generating the theoretical continuum of a simulated ...In this study,an end-to-end deep learning method is proposed to improve the accuracy of continuum estimation in low-resolution gamma-ray spectra.A novel process for generating the theoretical continuum of a simulated spectrum is established,and a convolutional neural network consisting of 51 layers and more than 105 parameters is constructed to directly predict the entire continuum from the extracted global spectrum features.For testing,an in-house NaI-type whole-body counter is used,and 106 training spectrum samples(20%of which are reserved for testing)are generated using Monte Carlo simulations.In addition,the existing fitting,step-type,and peak erosion methods are selected for comparison.The proposed method exhibits excellent performance,as evidenced by its activity error distribution and the smallest mean activity error of 1.5%among the evaluated methods.Additionally,a validation experiment is performed using a whole-body counter to analyze a human physical phantom containing four radionuclides.The largest activity error of the proposed method is−5.1%,which is considerably smaller than those of the comparative methods,confirming the test results.The multiscale feature extraction and nonlinear relation modeling in the proposed method establish a novel approach for accurate and convenient continuum estimation in a low-resolution gamma-ray spectrum.Thus,the proposed method is promising for accurate quantitative radioactivity analysis in practical applications.展开更多
Excellent detonation performances and low sensitivity are prerequisites for the deployment of energetic materials.Exploring the underlying factors that affect impact sensitivity and detonation performances as well as ...Excellent detonation performances and low sensitivity are prerequisites for the deployment of energetic materials.Exploring the underlying factors that affect impact sensitivity and detonation performances as well as exploring how to obtain materials with desired properties remains a long-term challenge.Machine learning with its ability to solve complex tasks and perform robust data processing can reveal the relationship between performance and descriptive indicators,potentially accelerating the development process of energetic materials.In this background,impact sensitivity,detonation performances,and 28 physicochemical parameters for 222 energetic materials from density functional theory calculations and published literature were sorted out.Four machine learning algorithms were employed to predict various properties of energetic materials,including impact sensitivity,detonation velocity,detonation pressure,and Gurney energy.Analysis of Pearson coefficients and feature importance showed that the heat of explosion,oxygen balance,decomposition products,and HOMO energy levels have a strong correlation with the impact sensitivity of energetic materials.Oxygen balance,decomposition products,and density have a strong correlation with detonation performances.Utilizing impact sensitivity of 2,3,4-trinitrotoluene and the detonation performances of 2,4,6-trinitrobenzene-1,3,5-triamine as the benchmark,the analysis of feature importance rankings and statistical data revealed the optimal range of key features balancing impact sensitivity and detonation performances:oxygen balance values should be between-40%and-30%,density should range from 1.66 to 1.72 g/cm^(3),HOMO energy levels should be between-6.34 and-6.31 eV,and lipophilicity should be between-1.0 and 0.1,4.49 and 5.59.These findings not only offer important insights into the impact sensitivity and detonation performances of energetic materials,but also provide a theoretical guidance paradigm for the design and development of new energetic materials with optimal detonation performances and reduced sensitivity.展开更多
基金supported by the Research Grant Fund from Kwangwoon University in 2023,the National Natural Science Foundation of China under Grant(62311540155)the Taishan Scholars Project Special Funds(tsqn202312035)the open research foundation of State Key Laboratory of Integrated Chips and Systems.
文摘Wearable wristband systems leverage deep learning to revolutionize hand gesture recognition in daily activities.Unlike existing approaches that often focus on static gestures and require extensive labeled data,the proposed wearable wristband with selfsupervised contrastive learning excels at dynamic motion tracking and adapts rapidly across multiple scenarios.It features a four-channel sensing array composed of an ionic hydrogel with hierarchical microcone structures and ultrathin flexible electrodes,resulting in high-sensitivity capacitance output.Through wireless transmission from a Wi-Fi module,the proposed algorithm learns latent features from the unlabeled signals of random wrist movements.Remarkably,only few-shot labeled data are sufficient for fine-tuning the model,enabling rapid adaptation to various tasks.The system achieves a high accuracy of 94.9%in different scenarios,including the prediction of eight-direction commands,and air-writing of all numbers and letters.The proposed method facilitates smooth transitions between multiple tasks without the need for modifying the structure or undergoing extensive task-specific training.Its utility has been further extended to enhance human–machine interaction over digital platforms,such as game controls,calculators,and three-language login systems,offering users a natural and intuitive way of communication.
基金financial support from the National Key Research and Development Program of China(2021YFB 3501501)the National Natural Science Foundation of China(No.22225803,22038001,22108007 and 22278011)+1 种基金Beijing Natural Science Foundation(No.Z230023)Beijing Science and Technology Commission(No.Z211100004321001).
文摘The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design platform.High-throughput screening of catalytic performance is feasible since the large MOF structure database is available.In this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition reaction.The descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification criterion.The feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were discovered.Among them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.
基金supported by the Natural Science Foundation of Xinjiang Uygur Autonomous Region(Grant No.2022D01B 187)。
文摘Federated learning(FL)is a distributed machine learning paradigm for edge cloud computing.FL can facilitate data-driven decision-making in tactical scenarios,effectively addressing both data volume and infrastructure challenges in edge environments.However,the diversity of clients in edge cloud computing presents significant challenges for FL.Personalized federated learning(pFL)received considerable attention in recent years.One example of pFL involves exploiting the global and local information in the local model.Current pFL algorithms experience limitations such as slow convergence speed,catastrophic forgetting,and poor performance in complex tasks,which still have significant shortcomings compared to the centralized learning.To achieve high pFL performance,we propose FedCLCC:Federated Contrastive Learning and Conditional Computing.The core of FedCLCC is the use of contrastive learning and conditional computing.Contrastive learning determines the feature representation similarity to adjust the local model.Conditional computing separates the global and local information and feeds it to their corresponding heads for global and local handling.Our comprehensive experiments demonstrate that FedCLCC outperforms other state-of-the-art FL algorithms.
基金National Natural Science Foundation of China (52075420)Fundamental Research Funds for the Central Universities (xzy022023049)National Key Research and Development Program of China (2023YFB3408600)。
文摘The burgeoning market for lithium-ion batteries has stimulated a growing need for more reliable battery performance monitoring. Accurate state-of-health(SOH) estimation is critical for ensuring battery operational performance. Despite numerous data-driven methods reported in existing research for battery SOH estimation, these methods often exhibit inconsistent performance across different application scenarios. To address this issue and overcome the performance limitations of individual data-driven models,integrating multiple models for SOH estimation has received considerable attention. Ensemble learning(EL) typically leverages the strengths of multiple base models to achieve more robust and accurate outputs. However, the lack of a clear review of current research hinders the further development of ensemble methods in SOH estimation. Therefore, this paper comprehensively reviews multi-model ensemble learning methods for battery SOH estimation. First, existing ensemble methods are systematically categorized into 6 classes based on their combination strategies. Different realizations and underlying connections are meticulously analyzed for each category of EL methods, highlighting distinctions, innovations, and typical applications. Subsequently, these ensemble methods are comprehensively compared in terms of base models, combination strategies, and publication trends. Evaluations across 6 dimensions underscore the outstanding performance of stacking-based ensemble methods. Following this, these ensemble methods are further inspected from the perspectives of weighted ensemble and diversity, aiming to inspire potential approaches for enhancing ensemble performance. Moreover, addressing challenges such as base model selection, measuring model robustness and uncertainty, and interpretability of ensemble models in practical applications is emphasized. Finally, future research prospects are outlined, specifically noting that deep learning ensemble is poised to advance ensemble methods for battery SOH estimation. The convergence of advanced machine learning with ensemble learning is anticipated to yield valuable avenues for research. Accelerated research in ensemble learning holds promising prospects for achieving more accurate and reliable battery SOH estimation under real-world conditions.
基金financially supported by the National Key R&D Program of China(Grant No.2022YFF1202600)the National Natural Science Foundation of China(Grant No.82301158)+4 种基金Science and Technology Innovation Action Plan of Shanghai Science and Technology Committee(Grant No.22015820100)Two-hundred Talent Support(Grant No.20152224)Translational Medicine Innovation Project of Shanghai Jiao Tong University School of Medicine(Grant No.TM201915)Clinical Research Project of Multi-Disciplinary Team,Shanghai Ninth People’s Hospital,Shanghai Jiao Tong University School of Medicine(Grant No.201914)China Postdoctoral Science Foundation(Grant No.2023M742332)。
文摘Essential proteins are crucial for biological processes and can be identified through both experimental and computational methods.While experimental approaches are highly accurate,they often demand extensive time and resources.To address these challenges,we present a computational ensemble learning framework designed to identify essential proteins more efficiently.Our method begins by using node2vec to transform proteins in the protein–protein interaction(PPI)network into continuous,low-dimensional vectors.We also extract a range of features from protein sequences,including graph-theory-based,information-based,compositional,and physiochemical attributes.Additionally,we leverage deep learning techniques to analyze high-dimensional position-specific scoring matrices(PSSMs)and capture evolutionary information.We then combine these features for classification using various machine learning algorithms.To enhance performance,we integrate the outputs of these algorithms through ensemble methods such as voting,weighted averaging,and stacking.This approach effectively addresses data imbalances and improves both robustness and accuracy.Our ensemble learning framework achieves an AUC of 0.960 and an accuracy of 0.9252,outperforming other computational methods.These results demonstrate the effectiveness of our approach in accurately identifying essential proteins and highlight its superior feature extraction capabilities.
基金Project supported by funding from the National Natural Science Foundation of China(Grant Nos.52172258,52473227 and 52171150)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB0500200)。
文摘The unique long-range disordered atomic arrangement inherent in amorphous materials endows them with a range of superior properties,rendering them highly promising for applications in catalysis,medicine,and battery technology,among other fields.Since not all materials can be synthesized into an amorphous structure,the composition design of amorphous materials holds significant importance.Machine learning offers a valuable alternative to traditional“trial-anderror”methods by predicting properties through experimental data,thus providing efficient guidance in material design.In this study,we develop a machine learning workflow to predict the critical casting diameter,glass transition temperature,and Young's modulus for 45 ternary reported amorphous alloy systems.The predicted results have been organized into a database,enabling direct retrieval of predicted values based on compositional information.Furthermore,the applications of high glass forming ability region screening for specified system,multi-property target system screening and high glass forming ability region search through iteration are also demonstrated.By utilizing machine learning predictions,researchers can effectively narrow the experimental scope and expedite the exploration of compositions.
基金Project supported by the Natural Science Foundation of Nanjing University of Posts and Telecommunications(Grant Nos.NY223109,NY220119,and NY221055)China Postdoctoral Science Foundation(Grant No.2022M721693)the National Natural Science Foundation of China(Grant No.12404365)。
文摘Classification of quantum phases is one of the most important areas of research in condensed matter physics.In this work,we obtain the phase diagram of one-dimensional quasiperiodic models via unsupervised learning.Firstly,we choose two advanced unsupervised learning algorithms,namely,density-based spatial clustering of applications with noise(DBSCAN)and ordering points to identify the clustering structure(OPTICS),to explore the distinct phases of the Aubry–André–Harper model and the quasiperiodic p-wave model.The unsupervised learning results match well with those obtained through traditional numerical diagonalization.Finally,we assess similarity across different algorithms and find that the highest degree of similarity between the results of unsupervised learning algorithms and those of traditional algorithms exceeds 98%.Our work sheds light on applications of unsupervised learning for phase classification.
基金supported in part by the Natural Science Foundation of China under Grant Nos.U2468201 and 62221001ZTE Industry-University-Institute Cooperation Funds under Grant No.IA20240420002。
文摘Accurate channel state information(CSI)is crucial for 6G wireless communication systems to accommodate the growing demands of mobile broadband services.In massive multiple-input multiple-output(MIMO)systems,traditional CSI feedback approaches face challenges such as performance degradation due to feedback delay and channel aging caused by user mobility.To address these issues,we propose a novel spatio-temporal predictive network(STPNet)that jointly integrates CSI feedback and prediction modules.STPNet employs stacked Inception modules to learn the spatial correlation and temporal evolution of CSI,which captures both the local and the global spatiotemporal features.In addition,the signal-to-noise ratio(SNR)adaptive module is designed to adapt flexibly to diverse feedback channel conditions.Simulation results demonstrate that STPNet outperforms existing channel prediction methods under various channel conditions.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.42005003 and 41475094)。
文摘Nonlinear science is a fundamental area of physics research that investigates complex dynamical systems which are often characterized by high sensitivity and nonlinear behaviors.Numerical simulations play a pivotal role in nonlinear science,serving as a critical tool for revealing the underlying principles governing these systems.In addition,they play a crucial role in accelerating progress across various fields,such as climate modeling,weather forecasting,and fluid dynamics.However,their high computational cost limits their application in high-precision or long-duration simulations.In this study,we propose a novel data-driven approach for simulating complex physical systems,particularly turbulent phenomena.Specifically,we develop an efficient surrogate model based on the wavelet neural operator(WNO).Experimental results demonstrate that the enhanced WNO model can accurately simulate small-scale turbulent flows while using lower computational costs.In simulations of complex physical fields,the improved WNO model outperforms established deep learning models,such as U-Net,Res Net,and the Fourier neural operator(FNO),in terms of accuracy.Notably,the improved WNO model exhibits exceptional generalization capabilities,maintaining stable performance across a wide range of initial conditions and high-resolution scenarios without retraining.This study highlights the significant potential of the enhanced WNO model for simulating complex physical systems,providing strong evidence to support the development of more efficient,scalable,and high-precision simulation techniques.
基金Applicable Funding Source University of Science and Technology of China(to YLL)National Natural Science Foundation of China(12126604)(to MPZ)+1 种基金R&D project of Pazhou Lab(Huangpu)(2023K0609)(to MPZ)Anhui Provincial Natural Science(grant number 2208085MH235)(to KJ)。
文摘BACKGROUND:Rapid and accurate identification of high-risk patients in the emergency departments(EDs)is crucial for optimizing resource allocation and improving patient outcomes.This study aimed to develop an early prediction model for identifying high-risk patients in EDs using initial vital sign measurements.METHODS:This retrospective cohort study analyzed initial vital signs from the Chinese Emergency Triage,Assessment,and Treatment(CETAT)database,which was collected between January 1^(st),2020,and June 25^(th),2023.The primary outcome was the identification of high-risk patients needing immediate treatment.Various machine learning methods,including a deep-learningbased multilayer perceptron(MLP)classifier were evaluated.Model performance was assessed using the area under the receiver operating characteristic curve(AUC-ROC).AUC-ROC values were reported for three scenarios:a default case,a scenario requiring sensitivity greater than 0.8(Scenario I),and a scenario requiring specificity greater than 0.8(Scenario II).SHAP values were calculated to determine the importance of each predictor within the MLP model.RESULTS:A total of 38,797 patients were analyzed,of whom 18.2%were identified as high-risk.Comparative analysis of the predictive models for high-risk patients showed AUC-ROC values ranging from 0.717 to 0.738,with the MLP model outperforming logistic regression(LR),Gaussian Naive Bayes(GNB),and the National Early Warning Score(NEWS).SHAP value analysis identified coma state,peripheral capillary oxygen saturation(SpO_(2)),and systolic blood pressure as the top three predictive factors in the MLP model,with coma state exerting the most contribution.CONCLUSION:Compared with other methods,the MLP model with initial vital signs demonstrated optimal prediction accuracy,highlighting its potential to enhance clinical decision-making in triage in the EDs.
基金supported by the Major Research Plan of the National Natural Science Foundation of China(92372104)Guangdong Basic and Applied Basic Research Foundation(2022A1515110016)+3 种基金the Recruitment Program of Guangdong(2016ZT06C322)R&D Program of Guangzhou(2023A04J1364)Fundamental Research Funds for the Central Universities(2024ZYGXZR043)TCL Science and Technology Innovation Fund。
文摘Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.
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.
基金National Research Foundation of Korea (NRF) grant (No. 2016R1A3B 1908249) funded by the Korean government。
文摘Organic solar cells(OSCs) hold great potential as a photovoltaic technology for practical applications.However, the traditional experimental trial-and-error method for designing and engineering OSCs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy of materials with commendable accuracy. The PM6 donor has great potential for high-performance OSCs. However, it is crucial for the rational design of a ternary blend to accurately forecast the power conversion efficiency(PCE) of ternary OSCs(TOSCs) based on a PM6 donor.Accordingly, we collected the device parameters of PM6-based TOSCs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study, we used five different ML algorithms for analysis and prediction. For the analysis, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of PM6-based TOSCs. Finally, we validated the ML outcomes by fabricating PM6-based TOSCs. Our study presents a rapid strategy for assessing a high PCE while elucidating the substantial influence of diverse descriptors.
基金supported by the Ministry of Science and ICT(MSIT)of the Republic of Korea(00302646)supported by the National Research Foundation of Korea grant funded by the Korean Government(MSIT)(NRF-2022R1A4A1019296,1345374646,2022M3J1A1064315).
文摘Perovskite solar cells(PSCs)have developed rapidly,positioning them as potential candidates for nextgeneration renewable energy sources.However,conventional trial-and-error approaches and the vast compositional parameter space continue to pose challenges in the pursuit of exceptional performance and high stability of perovskite-based optoelectronics.The increasing demand for novel materials in optoelectronic devices and establishment of substantial databases has enabled data-driven machinelearning(ML)approaches to swiftly advance in the materials field.This review succinctly outlines the fundamental ML procedures,techniques,and recent breakthroughs,particularly in predicting the physical characteristics of perovskite materials.Moreover,it highlights research endeavors aimed at optimizing and screening materials to enhance the efficiency and stability of PSCs.Additionally,this review highlights recent efforts in using characterization data for ML,exploring their correlations with material properties and device performance,which are actively being researched,but they have yet to receive significant attention.Lastly,we provide future perspectives,such as leveraging Large Language Models(LLMs)and text-mining,to expedite the discovery of novel perovskite materials and expand their utilization across various optoelectronic fields.
基金supported by the National Natural Science Foundation of China(No.52207229)the Key Research and Development Program of Ningxia Hui Autonomous Region of China(No.2024BEE02003)+1 种基金the financial support from the AEGiS Research Grant 2024,University of Wollongong(No.R6254)the financial support from the China Scholarship Council(No.202207550010).
文摘Accurate prediction of the remaining useful life(RUL)is crucial for the design and management of lithium-ion batteries.Although various machine learning models offer promising predictions,one critical but often overlooked challenge is their demand for considerable run-to-failure data for training.Collection of such training data leads to prohibitive testing efforts as the run-to-failure tests can last for years.Here,we propose a semi-supervised representation learning method to enhance prediction accuracy by learning from data without RUL labels.Our approach builds on a sophisticated deep neural network that comprises an encoder and three decoder heads to extract time-dependent representation features from short-term battery operating data regardless of the existence of RUL labels.The approach is validated using three datasets collected from 34 batteries operating under various conditions,encompassing over 19,900 charge and discharge cycles.Our method achieves a root mean squared error(RMSE)within 25 cycles,even when only 1/50 of the training dataset is labelled,representing a reduction of 48%compared to the conventional approach.We also demonstrate the method's robustness with varying numbers of labelled data and different weights assigned to the three decoder heads.The projection of extracted features in low space reveals that our method effectively learns degradation features from unlabelled data.Our approach highlights the promise of utilising semi-supervised learning to reduce the data demand for reliability monitoring of energy devices.
文摘Nirmal et al.presented a machine learning-based design of ternary organic solar cells,utilizing feature importance[1].This paper highlights the alarming potential biases in the use of feature importance in machine learning,which can lead to incorrect conclusions and outcomes.Many scientists and researchers including Nirmal et al.are unaware that feature importances in machine learning in general are model-specific and do not necessarily represent true associations between the target and features.
基金supported by the National Natural Science Foundation of China(61902095).
文摘Biomedical big data,characterized by its massive scale,multi-dimensionality,and heterogeneity,offers novel perspectives for disease research,elucidates biological principles,and simultaneously prompts changes in related research methodologies.Biomedical ontology,as a shared formal conceptual system,not only offers standardized terms for multi-source biomedical data but also provides a solid data foundation and framework for biomedical research.In this review,we summarize enrichment analysis and deep learning for biomedical ontology based on its structure and semantic annotation properties,highlighting how technological advancements are enabling the more comprehensive use of ontology information.Enrichment analysis represents an important application of ontology to elucidate the potential biological significance for a particular molecular list.Deep learning,on the other hand,represents an increasingly powerful analytical tool that can be more widely combined with ontology for analysis and prediction.With the continuous evolution of big data technologies,the integration of these technologies with biomedical ontologies is opening up exciting new possibilities for advancing biomedical research.
基金supported by the National Natural Science Foundation of China(Grant No.12074115)the Science and Technology Innovation Program of Hunan Province(Grant No.2023RC3176)。
文摘LiFePO_(4) is a cathode material with good thermal stability,but low thermal conductivity is a critical problem.In this study,we employ a machine learning potential approach based on first-principles methods combined with the Boltzmann transport theory to investigate the influence of Na substitution on the thermal conductivity of LiFePO_(4) and the impact of Li-ion de-embedding on the thermal conductivity of Li_(3/4)Na_(1/4)FePO_(4),with the aim of enhancing heat dissipation in Li-ion batteries.The results show a significant increase in thermal conductivity due to an increase in phonon group velocity and a decrease in phonon anharmonic scattering by Na substitution.In addition,the thermal conductivity increases significantly with decreasing Li-ion concentration due to the increase in phonon lifetime.Our work guides the improvement of the thermal conductivity of Li FePO_4,emphasizing the crucial roles of both substitution and Li-ion detachment/intercalation for the thermal management of electrochemical energy storage devices.
基金supported by the National Natural Science Foundation of China(No.12005198).
文摘In this study,an end-to-end deep learning method is proposed to improve the accuracy of continuum estimation in low-resolution gamma-ray spectra.A novel process for generating the theoretical continuum of a simulated spectrum is established,and a convolutional neural network consisting of 51 layers and more than 105 parameters is constructed to directly predict the entire continuum from the extracted global spectrum features.For testing,an in-house NaI-type whole-body counter is used,and 106 training spectrum samples(20%of which are reserved for testing)are generated using Monte Carlo simulations.In addition,the existing fitting,step-type,and peak erosion methods are selected for comparison.The proposed method exhibits excellent performance,as evidenced by its activity error distribution and the smallest mean activity error of 1.5%among the evaluated methods.Additionally,a validation experiment is performed using a whole-body counter to analyze a human physical phantom containing four radionuclides.The largest activity error of the proposed method is−5.1%,which is considerably smaller than those of the comparative methods,confirming the test results.The multiscale feature extraction and nonlinear relation modeling in the proposed method establish a novel approach for accurate and convenient continuum estimation in a low-resolution gamma-ray spectrum.Thus,the proposed method is promising for accurate quantitative radioactivity analysis in practical applications.
基金supported by the Fundamental Research Funds for the Central Universities(Grant No.2682024GF019)。
文摘Excellent detonation performances and low sensitivity are prerequisites for the deployment of energetic materials.Exploring the underlying factors that affect impact sensitivity and detonation performances as well as exploring how to obtain materials with desired properties remains a long-term challenge.Machine learning with its ability to solve complex tasks and perform robust data processing can reveal the relationship between performance and descriptive indicators,potentially accelerating the development process of energetic materials.In this background,impact sensitivity,detonation performances,and 28 physicochemical parameters for 222 energetic materials from density functional theory calculations and published literature were sorted out.Four machine learning algorithms were employed to predict various properties of energetic materials,including impact sensitivity,detonation velocity,detonation pressure,and Gurney energy.Analysis of Pearson coefficients and feature importance showed that the heat of explosion,oxygen balance,decomposition products,and HOMO energy levels have a strong correlation with the impact sensitivity of energetic materials.Oxygen balance,decomposition products,and density have a strong correlation with detonation performances.Utilizing impact sensitivity of 2,3,4-trinitrotoluene and the detonation performances of 2,4,6-trinitrobenzene-1,3,5-triamine as the benchmark,the analysis of feature importance rankings and statistical data revealed the optimal range of key features balancing impact sensitivity and detonation performances:oxygen balance values should be between-40%and-30%,density should range from 1.66 to 1.72 g/cm^(3),HOMO energy levels should be between-6.34 and-6.31 eV,and lipophilicity should be between-1.0 and 0.1,4.49 and 5.59.These findings not only offer important insights into the impact sensitivity and detonation performances of energetic materials,but also provide a theoretical guidance paradigm for the design and development of new energetic materials with optimal detonation performances and reduced sensitivity.
