Activity cliffs(ACs)are generally defined as pairs of similar compounds that only differ by a minor structural modification but exhibit a large difference in their binding affinity for a given target.ACs offer crucial...Activity cliffs(ACs)are generally defined as pairs of similar compounds that only differ by a minor structural modification but exhibit a large difference in their binding affinity for a given target.ACs offer crucial insights that aid medicinal chemists in optimizing molecular structures.Nonetheless,they also form a major source of prediction error in structure-activity relationship(SAR)models.To date,several studies have demonstrated that deep neural networks based on molecular images or graphs might need to be improved further in predicting the potency of ACs.In this paper,we integrated the triplet loss in face recognition with pre-training strategy to develop a prediction model ACtriplet,tailored for ACs.Through extensive comparison with multiple baseline models on 30 benchmark datasets,the results showed that ACtriplet was significantly better than those deep learning(DL)models without pretraining.In addition,we explored the effect of pre-training on data representation.Finally,the case study demonstrated that our model's interpretability module could explain the prediction results reasonably.In the dilemma that the amount of data could not be increased rapidly,this innovative framework would better make use of the existing data,which would propel the potential of DL in the early stage of drug discovery and optimization.展开更多
Intelligent sorting is an important prerequisite for the full quantitative consumption and harmless disposal of kitchen waste.The existing object detection method based on an ImageNet pre-trained model is an effective...Intelligent sorting is an important prerequisite for the full quantitative consumption and harmless disposal of kitchen waste.The existing object detection method based on an ImageNet pre-trained model is an effective way of sorting.Owing to significant domain gaps between natural images and kitchen waste images,it is difficult to reflect the characteristics of diverse scales and dense distribution in kitchen waste based on an ImageNet pre-trained model,leading to poor generalisation.In this article,the authors propose the first pre-trained model for kitchen waste sorting called KitWaSor,which combines both contrastive learning(CL)and masked image modelling(MIM)through self-supervised learning(SSL).First,to address the issue of diverse scales,the authors propose a mixed masking strategy by introducing an incomplete masking branch based on the original random masking branch.It prevents the complete loss of small-scale objects while avoiding excessive leakage of large-scale object pixels.Second,to address the issue of dense distribution,the authors introduce semantic consistency constraints on the basis of the mixed masking strategy.That is,object semantic reasoning is performed through semantic consistency constraints to compensate for the lack of contextual information.To train KitWaSor,the authors construct the first million-level kitchen waste dataset across seasonal and regional distributions,named KWD-Million.Extensive experiments show that KitWaSor achieves state-of-the-art(SOTA)performance on the two most relevant downstream tasks for kitchen waste sorting(i.e.image classification and object detection),demonstrating the effectiveness of the proposed KitWaSor.展开更多
Predicting cross-immunity between viral strains is vital for public health surveillance and vaccine development.Traditional neural network methods,such as BiLSTM,could be ineffective due to the lack of lab data for mo...Predicting cross-immunity between viral strains is vital for public health surveillance and vaccine development.Traditional neural network methods,such as BiLSTM,could be ineffective due to the lack of lab data for model training and the overshadowing of crucial features within sequence concatenation.The current work proposes a less data-consuming model incorporating a pre-trained gene sequence model and a mutual information inference operator.Our methodology utilizes gene alignment and deduplication algorithms to preprocess gene sequences,enhancing the model’s capacity to discern and focus on distinctions among input gene pairs.The model,i.e.,DNA Pretrained Cross-Immunity Protection Inference model(DPCIPI),outperforms state-of-theart(SOTA)models in predicting hemagglutination inhibition titer from influenza viral gene sequences only.Improvement in binary cross-immunity prediction is 1.58%in F1,2.34%in precision,1.57%in recall,and 1.57%in Accuracy.For multilevel cross-immunity improvements,the improvement is 2.12%in F1,3.50%in precision,2.19%in recall,and 2.19%in Accuracy.Our study showcases the potential of pre-trained gene models to improve predictions of antigenic variation and cross-immunity.With expanding gene data and advancements in pre-trained models,this approach promises significant impacts on vaccine development and public health.展开更多
We analyze the suitability of existing pre-trained transformer-based language models(PLMs)for abstractive text summarization on German technical healthcare texts.The study focuses on the multilingual capabilities of t...We analyze the suitability of existing pre-trained transformer-based language models(PLMs)for abstractive text summarization on German technical healthcare texts.The study focuses on the multilingual capabilities of these models and their ability to perform the task of abstractive text summarization in the healthcare field.The research hypothesis was that large language models could perform high-quality abstractive text summarization on German technical healthcare texts,even if the model is not specifically trained in that language.Through experiments,the research questions explore the performance of transformer language models in dealing with complex syntax constructs,the difference in performance between models trained in English and German,and the impact of translating the source text to English before conducting the summarization.We conducted an evaluation of four PLMs(GPT-3,a translation-based approach also utilizing GPT-3,a German language Model,and a domain-specific bio-medical model approach).The evaluation considered the informativeness using 3 types of metrics based on Recall-Oriented Understudy for Gisting Evaluation(ROUGE)and the quality of results which is manually evaluated considering 5 aspects.The results show that text summarization models could be used in the German healthcare domain and that domain-independent language models achieved the best results.The study proves that text summarization models can simplify the search for pre-existing German knowledge in various domains.展开更多
Current experimental and computational methods have limitations in accurately and efficiently classifying ion channels within vast protein spaces.Here we have developed a deep learning algorithm,GPT2 Ion Channel Class...Current experimental and computational methods have limitations in accurately and efficiently classifying ion channels within vast protein spaces.Here we have developed a deep learning algorithm,GPT2 Ion Channel Classifier(GPT2-ICC),which effectively distinguishing ion channels from a test set containing approximately 239 times more non-ion-channel proteins.GPT2-ICC integrates representation learning with a large language model(LLM)-based classifier,enabling highly accurate identification of potential ion channels.Several potential ion channels were predicated from the unannotated human proteome,further demonstrating GPT2-ICC’s generalization ability.This study marks a significant advancement in artificial-intelligence-driven ion channel research,highlighting the adaptability and effectiveness of combining representation learning with LLMs to address the challenges of imbalanced protein sequence data.Moreover,it provides a valuable computational tool for uncovering previously uncharacterized ion channels.展开更多
Sentiment analysis,a cornerstone of natural language processing,has witnessed remarkable advancements driven by deep learning models which demonstrated impressive accuracy in discerning sentiment from text across vari...Sentiment analysis,a cornerstone of natural language processing,has witnessed remarkable advancements driven by deep learning models which demonstrated impressive accuracy in discerning sentiment from text across various domains.However,the deployment of such models in resource-constrained environments presents a unique set of challenges that require innovative solutions.Resource-constrained environments encompass scenarios where computing resources,memory,and energy availability are restricted.To empower sentiment analysis in resource-constrained environments,we address the crucial need by leveraging lightweight pre-trained models.These models,derived from popular architectures such as DistilBERT,MobileBERT,ALBERT,TinyBERT,ELECTRA,and SqueezeBERT,offer a promising solution to the resource limitations imposed by these environments.By distilling the knowledge from larger models into smaller ones and employing various optimization techniques,these lightweight models aim to strike a balance between performance and resource efficiency.This paper endeavors to explore the performance of multiple lightweight pre-trained models in sentiment analysis tasks specific to such environments and provide insights into their viability for practical deployment.展开更多
Model evaluation using benchmark datasets is an important method to measure the capability of large language models(LLMs)in specific domains,and it is mainly used to assess the knowledge and reasoning abilities of LLM...Model evaluation using benchmark datasets is an important method to measure the capability of large language models(LLMs)in specific domains,and it is mainly used to assess the knowledge and reasoning abilities of LLMs.Therefore,in order to better assess the capability of LLMs in the agricultural domain,Agri-Eval was proposed as a benchmark for assessing the knowledge and reasoning ability of LLMs in agriculture.The assessment dataset used in Agri-Eval covered seven major disciplines in the agricultural domain:crop science,horticulture,plant protection,animal husbandry,forest science,aquaculture science,and grass science,and contained a total of 2283 questions.Among domestic general-purpose LLMs,DeepSeek R1 performed best with an accuracy rate of 75.49%.In the realm of international general-purpose LLMs,Gemini 2.0 pro exp 0205 standed out as the top performer,achieving an accuracy rate of 74.28%.As an LLMs in agriculture vertical,Shennong V2.0 outperformed all the LLMs in China,and the answer accuracy rate of agricultural knowledge exceeded that of all the existing general-purpose LLMs.The launch of Agri-Eval helped the LLM developers to comprehensively evaluate the model's capability in the field of agriculture through a variety of tasks and tests to promote the development of the LLMs in the field of agriculture.展开更多
In this paper,we establish and study a single-species logistic model with impulsive age-selective harvesting.First,we prove the ultimate boundedness of the solutions of the system.Then,we obtain conditions for the asy...In this paper,we establish and study a single-species logistic model with impulsive age-selective harvesting.First,we prove the ultimate boundedness of the solutions of the system.Then,we obtain conditions for the asymptotic stability of the trivial solution and the positive periodic solution.Finally,numerical simulations are presented to validate our results.Our results show that age-selective harvesting is more conducive to sustainable population survival than non-age-selective harvesting.展开更多
In recent years,there has been an increasing need for climate information across diverse sectors of society.This demand has arisen from the necessity to adapt to and mitigate the impacts of climate variability and cha...In recent years,there has been an increasing need for climate information across diverse sectors of society.This demand has arisen from the necessity to adapt to and mitigate the impacts of climate variability and change.Likewise,this period has seen a significant increase in our understanding of the physical processes and mechanisms that drive precipitation and its variability across different regions of Africa.By leveraging a large volume of climate model outputs,numerous studies have investigated the model representation of African precipitation as well as underlying physical processes.These studies have assessed whether the physical processes are well depicted and whether the models are fit for informing mitigation and adaptation strategies.This paper provides a review of the progress in precipitation simulation overAfrica in state-of-the-science climate models and discusses the major issues and challenges that remain.展开更多
The Reynolds-averaged Navier-Stokes(RANS)technique enables critical engineering predictions and is widely adopted.However,since this iterative computation relies on the fixed-point iteration,it may converge to unexpec...The Reynolds-averaged Navier-Stokes(RANS)technique enables critical engineering predictions and is widely adopted.However,since this iterative computation relies on the fixed-point iteration,it may converge to unexpected non-physical phase points in practice.We conduct an analysis on the phase-space characteristics and the fixed-point theory underlying the k-ε turbulence model,and employ the classical Kolmogorov flow as a framework,leveraging its direct numerical simulation(DNS)data to construct a one-dimensional(1D)system under periodic/fixed boundary conditions.The RANS results demonstrate that under periodic boundary conditions,the k-ε model exhibits only a unique trivial fixed point,with asymptotes capturing the phase portraits.The stability of this trivial fixed point is determined by a mathematically derived stability phase diagram,indicating the fact that the k-ε model will never converge to correct values under periodic conditions.In contrast,under fixed boundary conditions,the model can yield a stable non-trivial fixed point.The evolutionary mechanisms and their relationship with boundary condition settings systematically explain the inherent limitations of the k-ε model,i.e.,its deficiency in computing the flow field under periodic boundary conditions and sensitivity to boundary-value specifications under fixed boundary conditions.These conclusions are finally validated with the open-source code OpenFOAM.展开更多
Utilizing finite element analysis,the ballistic protection provided by a combination of perforated D-shaped and base armor plates,collectively referred to as radiator armor,is evaluated.ANSYS Explicit Dynamics is empl...Utilizing finite element analysis,the ballistic protection provided by a combination of perforated D-shaped and base armor plates,collectively referred to as radiator armor,is evaluated.ANSYS Explicit Dynamics is employed to simulate the ballistic impact of 7.62 mm armor-piercing projectiles on Aluminum AA5083-H116 and Steel Secure 500 armors,focusing on the evaluation of material deformation and penetration resistance at varying impact points.While the D-shaped armor plate is penetrated by the armor-piercing projectiles,the combination of the perforated D-shaped and base armor plates successfully halts penetration.A numerical model based on the finite element method is developed using software such as SolidWorks and ANSYS to analyze the interaction between radiator armor and bullet.The perforated design of radiator armor is to maintain airflow for radiator function,with hole sizes smaller than the bullet core diameter to protect radiator assemblies.Predictions are made regarding the brittle fracture resulting from the projectile core′s bending due to asymmetric impact,and the resulting fragments failed to penetrate the perforated base armor plate.Craters are formed on the surface of the perforated D-shaped armor plate due to the impact of projectile fragments.The numerical model accurately predicts hole growth and projectile penetration upon impact with the armor,demonstrating effective protection of the radiator assemblies by the radiator armor.展开更多
Recommendation systems are key to boosting user engagement,satisfaction,and retention,particularly on media platforms where personalized content is vital.Sequential recommendation systems learn from user-item interact...Recommendation systems are key to boosting user engagement,satisfaction,and retention,particularly on media platforms where personalized content is vital.Sequential recommendation systems learn from user-item interactions to predict future items of interest.However,many current methods rely on unique user and item IDs,limiting their ability to represent users and items effectively,especially in zero-shot learning scenarios where training data is scarce.With the rapid development of Large Language Models(LLMs),researchers are exploring their potential to enhance recommendation systems.However,there is a semantic gap between the linguistic semantics of LLMs and the collaborative semantics of recommendation systems,where items are typically indexed by IDs.Moreover,most research focuses on item representations,neglecting personalized user modeling.To address these issues,we propose a sequential recommendation framework using LLMs,called CIT-Rec,a model that integrates Collaborative semantics for user representation and Image and Text information for item representation to enhance Recommendations.Specifically,by aligning intuitive image information with text containing semantic features,we can more accurately represent items,improving item representation quality.We focus not only on item representations but also on user representations.To more precisely capture users’personalized preferences,we use traditional sequential recommendation models to train on users’historical interaction data,effectively capturing behavioral patterns.Finally,by combining LLMs and traditional sequential recommendation models,we allow the LLM to understand linguistic semantics while capturing collaborative semantics.Extensive evaluations on real-world datasets show that our model outperforms baseline methods,effectively combining user interaction history with item visual and textual modalities to provide personalized recommendations.展开更多
The National Geophysical Data Center(NGDC)of the United States has collected aeromagnetic data for input into a series of geomagnetic models to improve model resolution;however,in the Tibetan Plateau region,ground-bas...The National Geophysical Data Center(NGDC)of the United States has collected aeromagnetic data for input into a series of geomagnetic models to improve model resolution;however,in the Tibetan Plateau region,ground-based observations remain insufficient to clearly reflect the characteristics of the region’s lithospheric magnetism.In this study,we evaluate the lithospheric magnetism of the Tibetan Plateau by using a 3D surface spline model based on observations from>200 newly constructed repeat stations(portable stations)to determine the spatial distribution of plateau geomagnetism,as well as its correlation with the tectonic features of the region.We analyze the relationships between M≥5 earthquakes and lithospheric magnetic field variations on the Tibetan Plateau and identify regions susceptible to strong earthquakes.We compare the geomagnetic results with those from an enhanced magnetic model(EMM2015)developed by the NGDC and provide insights into improving lithospheric magnetic field calculations in the Tibetan Plateau region.Further research reveals that these magnetic anomalies exhibit distinct differences from the magnetic-seismic correlation mechanisms observed in other tectonic settings;here,they are governed primarily by the combined effects of compressional magnetism,thermal magnetism,and deep thermal stress.This study provides new evidence of geomagnetic anomalies on the Tibetan Plateau,interprets them physically,and demonstrates their potential for identifying seismic hazard zones on the Plateau.展开更多
(Quasi-)closed-form results for the statistical properties of unmanned aerial vehicle(UAV)airto-ground channels are derived for the first time using a novel spatial-vector-based method from a threedimensional(3-D)arbi...(Quasi-)closed-form results for the statistical properties of unmanned aerial vehicle(UAV)airto-ground channels are derived for the first time using a novel spatial-vector-based method from a threedimensional(3-D)arbitrary-elevation one-cylinder model.The derived results include a closed-form expression for the space-time correlation function and some quasi-closed-form ones for the space-Doppler power spectrum density,the level crossing rate,and the average fading duration,which are shown to be the generalizations of those previously obtained from the two-dimensional(2-D)one-ring model and the 3-D low-elevation one-cylinder model for terrestrial mobile-to-mobile channels.The close agreements between the theoretical results and the simulations as well as the measurements validate the utility of the derived channel statistics.Based on the derived expressions,the impacts of some parameters on the channel characteristics are investigated in an effective,efficient,and explicable way,which leads to a general guideline on the manual parameter estimation from the measurement description.展开更多
Effective management of mining areas in the Luo River Basin,located in the eastern Qinling Mountains,is vital for the integrated protection and restoration needed to support the high-quality development of the Yellow ...Effective management of mining areas in the Luo River Basin,located in the eastern Qinling Mountains,is vital for the integrated protection and restoration needed to support the high-quality development of the Yellow River Basin.Using the‘cupball'model,this study analyzes the limiting factors and restoration characteristics across four mining areas and proposes a conceptual model for selecting appropriate restoration approaches.A second conceptual model is then introduced to address regional development needs,incorporating ecological conservation,safety protection,and people's wellbeing.The applicability of the integrated model selection framework is demonstrated through a case study on the south bank of the Qinglongjian River.The results indicate that:(1)The key limiting factors are similar across cases,but the degree of ecological degradation varies.(2)Mildly degraded areas are represented by a shallower and narrower‘cup',where natural recovery is the preferred approach,whereas moderately and severely degraded systems call for assisted regeneration and ecological reconstruction,respectively.(3)When the restoration models determined based on limiting factors and development needs are consistent,the model is directly applicable;if they differ,the option involving less artificial intervention is preferred;(4)Monitoring of the restored mining area on the Qinglongjian River's south bank confirms significant improvements in soil erosion control and vegetation coverage.This study provides a transferable methodology for balancing resource extraction with ecosystem conservation,offering practical insights for other ecologically vulnerable mining regions.展开更多
Climate model prediction has been improved by enhancing model resolution as well as the implementation of sophisticated physical parameterization and refinement of data assimilation systems[section 6.1 in Wang et al.(...Climate model prediction has been improved by enhancing model resolution as well as the implementation of sophisticated physical parameterization and refinement of data assimilation systems[section 6.1 in Wang et al.(2025)].In relation to seasonal forecasting and climate projection in the East Asian summer monsoon season,proper simulation of the seasonal migration of rain bands by models is a challenging and limiting factor[section 7.1 in Wang et al.(2025)].展开更多
In rock engineering,natural cracks in rock masses subjected to external loads tend to initiate and propagate,leading to potential safety hazards.To investigate the effect of cracking behavior on the mechanical propert...In rock engineering,natural cracks in rock masses subjected to external loads tend to initiate and propagate,leading to potential safety hazards.To investigate the effect of cracking behavior on the mechanical properties of rocks,the cracking processes of pre-cracked rocks have been extensively studied using numerical modeling methods.The peridynamics(PD)exhibits advantages over other numerical methods due to the absence of the requirements for remeshing and external crack growth criterion.However,for modeling pre-cracked rock cracking processes under impact,current PD implementations lack generally applicable rock constitutive models and impact contact models,which leads to difficulties in determining rock material parameters and efficiently calculating impact loads.This paper proposes a non-ordinary state-based peridynamics(NOSBPD)modeling method integrating the Drucker-Prager(DP)plasticity model and an efficient contact model to address the above problems.In the proposed method,the Drucker-Prager plasticity model is integrated into the NOSBPD,thereby equipping NOSBPD with the capability to accurately characterize the nonlinear stress-strain relationship inherent in rocks.An efficient contact model between particles and meshes is designed to calculate the impact loads,which is essentially a coupling method of PD with the finite element method(FEM).The effectiveness of the proposed NOSBPD modeling method is verified by comparison with other numerical methods and experiments.Experimental results indicate that the proposed method can effectively and accurately predict the 3D cracking processes of pre-cracked cracks under impact loading,and the maximum principal stress is the key driver behind wing crack formation in pre-cracked rocks.展开更多
Federated Learning(FL)enables joint training over distributed devices without data exchange but is highly vulnerable to attacks by adversaries in the form of model poisoning and malicious update injection.This work pr...Federated Learning(FL)enables joint training over distributed devices without data exchange but is highly vulnerable to attacks by adversaries in the form of model poisoning and malicious update injection.This work proposes Secured-FL,a blockchain-based defensive framework that combines smart contract-based authentication,clustering-driven outlier elimination,and dynamic threshold adjustment to defend against adversarial attacks.The framework was implemented on a private Ethereum network with a Proof-of-Authority consensus algorithm to ensure tamper-resistant and auditable model updates.Large-scale simulation on the Cyber Data dataset,under up to 50%malicious client settings,demonstrates Secured-FL achieves 6%-12%higher accuracy,9%-15%lower latency,and approximately 14%less computational expense compared to the PPSS benchmark framework.Additional tests,including confusion matrices,ROC and Precision-Recall curves,and ablation tests,confirm the interpretability and robustness of the defense.Tests for scalability also show consistent performance up to 500 clients,affirming appropriateness to reasonably large deployments.These results make Secured-FL a feasible,adversarially resilient FL paradigm with promising potential for application in smart cities,medicine,and other mission-critical IoT deployments.展开更多
A hybrid model combining Fully Non-Linear Potential Flow Theory(FNPT)based on the Finite Element Method(FEM)and the Unified Navier-Stokes equation,using the 3D Improved Meshless Local Petrov Galerkin method with Ranki...A hybrid model combining Fully Non-Linear Potential Flow Theory(FNPT)based on the Finite Element Method(FEM)and the Unified Navier-Stokes equation,using the 3D Improved Meshless Local Petrov Galerkin method with Rankine Source(IMLPG_R),is developed to study wave interactions with a porous layer.In previous studies,the above formulations are applied to wave interaction with fixed cylindrical structures.The present study extends this framework by integrating a unified governing equation within the hybrid modeling approach to capture the dynamics of wave interaction with porous media.The porous layers are employed to replicate the wave-dissipating behavior of the structure.A weak coupling strategy is implemented within a designated buffer zone,wherein field variables from the 2D Fully Nonlinear Potential Theory(FNPT)simulations are transferred to the 3D Improved Moving Least Squares-based Petrov-Galerkin(IMLPG_R)model at each time step.This domain decomposition significantly reduces computational cost compared to a full 3D simulation by partitioning the domain into two subregions:the FNPT domain representing the far-field without structures,and the IMLPG_R domain encompassing the porous region.The Unified Navier-Stokes formulation is extended by incorporating additional drag forces governed by Darcy’s law to model the resistance introduced by the porous medium.A stationary background node framework is utilized for interpolation by fluid particles at each time step to accommodate the porous representation.To enhance numerical stability and accuracy,particularly in the presence of sloping boundaries,the Particle Shifting Technique(PST)is integrated into the IMLPG_R model.This implementation involves a modified version of the PST algorithm,where key parameters such as the weight function,velocity ratio,and radius of influence are optimized for IMLPG_R.This is the first time the application of 3D IMLPG_R for porous structure has been reported.Further,the model is subsequently validated against experimental data.展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.:U23A20530,82273858,and 82173746)the National Key Research and Development Programof China(Grant No.:2023YFF1204904)Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism(Shanghai Municipal Education Commission,China).
文摘Activity cliffs(ACs)are generally defined as pairs of similar compounds that only differ by a minor structural modification but exhibit a large difference in their binding affinity for a given target.ACs offer crucial insights that aid medicinal chemists in optimizing molecular structures.Nonetheless,they also form a major source of prediction error in structure-activity relationship(SAR)models.To date,several studies have demonstrated that deep neural networks based on molecular images or graphs might need to be improved further in predicting the potency of ACs.In this paper,we integrated the triplet loss in face recognition with pre-training strategy to develop a prediction model ACtriplet,tailored for ACs.Through extensive comparison with multiple baseline models on 30 benchmark datasets,the results showed that ACtriplet was significantly better than those deep learning(DL)models without pretraining.In addition,we explored the effect of pre-training on data representation.Finally,the case study demonstrated that our model's interpretability module could explain the prediction results reasonably.In the dilemma that the amount of data could not be increased rapidly,this innovative framework would better make use of the existing data,which would propel the potential of DL in the early stage of drug discovery and optimization.
基金National Key Research and Development Program of China,Grant/Award Number:2021YFC1910402。
文摘Intelligent sorting is an important prerequisite for the full quantitative consumption and harmless disposal of kitchen waste.The existing object detection method based on an ImageNet pre-trained model is an effective way of sorting.Owing to significant domain gaps between natural images and kitchen waste images,it is difficult to reflect the characteristics of diverse scales and dense distribution in kitchen waste based on an ImageNet pre-trained model,leading to poor generalisation.In this article,the authors propose the first pre-trained model for kitchen waste sorting called KitWaSor,which combines both contrastive learning(CL)and masked image modelling(MIM)through self-supervised learning(SSL).First,to address the issue of diverse scales,the authors propose a mixed masking strategy by introducing an incomplete masking branch based on the original random masking branch.It prevents the complete loss of small-scale objects while avoiding excessive leakage of large-scale object pixels.Second,to address the issue of dense distribution,the authors introduce semantic consistency constraints on the basis of the mixed masking strategy.That is,object semantic reasoning is performed through semantic consistency constraints to compensate for the lack of contextual information.To train KitWaSor,the authors construct the first million-level kitchen waste dataset across seasonal and regional distributions,named KWD-Million.Extensive experiments show that KitWaSor achieves state-of-the-art(SOTA)performance on the two most relevant downstream tasks for kitchen waste sorting(i.e.image classification and object detection),demonstrating the effectiveness of the proposed KitWaSor.
基金supported by the Bill & Melinda Gates Foundation and the Minderoo Foundation
文摘Predicting cross-immunity between viral strains is vital for public health surveillance and vaccine development.Traditional neural network methods,such as BiLSTM,could be ineffective due to the lack of lab data for model training and the overshadowing of crucial features within sequence concatenation.The current work proposes a less data-consuming model incorporating a pre-trained gene sequence model and a mutual information inference operator.Our methodology utilizes gene alignment and deduplication algorithms to preprocess gene sequences,enhancing the model’s capacity to discern and focus on distinctions among input gene pairs.The model,i.e.,DNA Pretrained Cross-Immunity Protection Inference model(DPCIPI),outperforms state-of-theart(SOTA)models in predicting hemagglutination inhibition titer from influenza viral gene sequences only.Improvement in binary cross-immunity prediction is 1.58%in F1,2.34%in precision,1.57%in recall,and 1.57%in Accuracy.For multilevel cross-immunity improvements,the improvement is 2.12%in F1,3.50%in precision,2.19%in recall,and 2.19%in Accuracy.Our study showcases the potential of pre-trained gene models to improve predictions of antigenic variation and cross-immunity.With expanding gene data and advancements in pre-trained models,this approach promises significant impacts on vaccine development and public health.
文摘We analyze the suitability of existing pre-trained transformer-based language models(PLMs)for abstractive text summarization on German technical healthcare texts.The study focuses on the multilingual capabilities of these models and their ability to perform the task of abstractive text summarization in the healthcare field.The research hypothesis was that large language models could perform high-quality abstractive text summarization on German technical healthcare texts,even if the model is not specifically trained in that language.Through experiments,the research questions explore the performance of transformer language models in dealing with complex syntax constructs,the difference in performance between models trained in English and German,and the impact of translating the source text to English before conducting the summarization.We conducted an evaluation of four PLMs(GPT-3,a translation-based approach also utilizing GPT-3,a German language Model,and a domain-specific bio-medical model approach).The evaluation considered the informativeness using 3 types of metrics based on Recall-Oriented Understudy for Gisting Evaluation(ROUGE)and the quality of results which is manually evaluated considering 5 aspects.The results show that text summarization models could be used in the German healthcare domain and that domain-independent language models achieved the best results.The study proves that text summarization models can simplify the search for pre-existing German knowledge in various domains.
基金funded by grants from the National Key Research and Development Program of China(Grant Nos.:2022YFE0205600 and 2022YFC3400504)the National Natural Science Foundation of China(Grant Nos.:82373792 and 82273857)the Fundamental Research Funds for the Central Universities,China,and the East China Normal University Medicine and Health Joint Fund,China(Grant No.:2022JKXYD07001).
文摘Current experimental and computational methods have limitations in accurately and efficiently classifying ion channels within vast protein spaces.Here we have developed a deep learning algorithm,GPT2 Ion Channel Classifier(GPT2-ICC),which effectively distinguishing ion channels from a test set containing approximately 239 times more non-ion-channel proteins.GPT2-ICC integrates representation learning with a large language model(LLM)-based classifier,enabling highly accurate identification of potential ion channels.Several potential ion channels were predicated from the unannotated human proteome,further demonstrating GPT2-ICC’s generalization ability.This study marks a significant advancement in artificial-intelligence-driven ion channel research,highlighting the adaptability and effectiveness of combining representation learning with LLMs to address the challenges of imbalanced protein sequence data.Moreover,it provides a valuable computational tool for uncovering previously uncharacterized ion channels.
文摘Sentiment analysis,a cornerstone of natural language processing,has witnessed remarkable advancements driven by deep learning models which demonstrated impressive accuracy in discerning sentiment from text across various domains.However,the deployment of such models in resource-constrained environments presents a unique set of challenges that require innovative solutions.Resource-constrained environments encompass scenarios where computing resources,memory,and energy availability are restricted.To empower sentiment analysis in resource-constrained environments,we address the crucial need by leveraging lightweight pre-trained models.These models,derived from popular architectures such as DistilBERT,MobileBERT,ALBERT,TinyBERT,ELECTRA,and SqueezeBERT,offer a promising solution to the resource limitations imposed by these environments.By distilling the knowledge from larger models into smaller ones and employing various optimization techniques,these lightweight models aim to strike a balance between performance and resource efficiency.This paper endeavors to explore the performance of multiple lightweight pre-trained models in sentiment analysis tasks specific to such environments and provide insights into their viability for practical deployment.
文摘Model evaluation using benchmark datasets is an important method to measure the capability of large language models(LLMs)in specific domains,and it is mainly used to assess the knowledge and reasoning abilities of LLMs.Therefore,in order to better assess the capability of LLMs in the agricultural domain,Agri-Eval was proposed as a benchmark for assessing the knowledge and reasoning ability of LLMs in agriculture.The assessment dataset used in Agri-Eval covered seven major disciplines in the agricultural domain:crop science,horticulture,plant protection,animal husbandry,forest science,aquaculture science,and grass science,and contained a total of 2283 questions.Among domestic general-purpose LLMs,DeepSeek R1 performed best with an accuracy rate of 75.49%.In the realm of international general-purpose LLMs,Gemini 2.0 pro exp 0205 standed out as the top performer,achieving an accuracy rate of 74.28%.As an LLMs in agriculture vertical,Shennong V2.0 outperformed all the LLMs in China,and the answer accuracy rate of agricultural knowledge exceeded that of all the existing general-purpose LLMs.The launch of Agri-Eval helped the LLM developers to comprehensively evaluate the model's capability in the field of agriculture through a variety of tasks and tests to promote the development of the LLMs in the field of agriculture.
基金Supported by the National Natural Science Foundation of China(12261018)Universities Key Laboratory of Mathematical Modeling and Data Mining in Guizhou Province(2023013)。
文摘In this paper,we establish and study a single-species logistic model with impulsive age-selective harvesting.First,we prove the ultimate boundedness of the solutions of the system.Then,we obtain conditions for the asymptotic stability of the trivial solution and the positive periodic solution.Finally,numerical simulations are presented to validate our results.Our results show that age-selective harvesting is more conducive to sustainable population survival than non-age-selective harvesting.
基金the World Climate Research Programme(WCRP),Climate Variability and Predictability(CLIVAR),and Global Energy and Water Exchanges(GEWEX)for facilitating the coordination of African monsoon researchsupport from the Center for Earth System Modeling,Analysis,and Data at the Pennsylvania State Universitythe support of the Office of Science of the U.S.Department of Energy Biological and Environmental Research as part of the Regional&Global Model Analysis(RGMA)program area。
文摘In recent years,there has been an increasing need for climate information across diverse sectors of society.This demand has arisen from the necessity to adapt to and mitigate the impacts of climate variability and change.Likewise,this period has seen a significant increase in our understanding of the physical processes and mechanisms that drive precipitation and its variability across different regions of Africa.By leveraging a large volume of climate model outputs,numerous studies have investigated the model representation of African precipitation as well as underlying physical processes.These studies have assessed whether the physical processes are well depicted and whether the models are fit for informing mitigation and adaptation strategies.This paper provides a review of the progress in precipitation simulation overAfrica in state-of-the-science climate models and discusses the major issues and challenges that remain.
基金Project supported by the National Natural Science Foundation of China(Nos.12372214 and U2341231)。
文摘The Reynolds-averaged Navier-Stokes(RANS)technique enables critical engineering predictions and is widely adopted.However,since this iterative computation relies on the fixed-point iteration,it may converge to unexpected non-physical phase points in practice.We conduct an analysis on the phase-space characteristics and the fixed-point theory underlying the k-ε turbulence model,and employ the classical Kolmogorov flow as a framework,leveraging its direct numerical simulation(DNS)data to construct a one-dimensional(1D)system under periodic/fixed boundary conditions.The RANS results demonstrate that under periodic boundary conditions,the k-ε model exhibits only a unique trivial fixed point,with asymptotes capturing the phase portraits.The stability of this trivial fixed point is determined by a mathematically derived stability phase diagram,indicating the fact that the k-ε model will never converge to correct values under periodic conditions.In contrast,under fixed boundary conditions,the model can yield a stable non-trivial fixed point.The evolutionary mechanisms and their relationship with boundary condition settings systematically explain the inherent limitations of the k-ε model,i.e.,its deficiency in computing the flow field under periodic boundary conditions and sensitivity to boundary-value specifications under fixed boundary conditions.These conclusions are finally validated with the open-source code OpenFOAM.
文摘Utilizing finite element analysis,the ballistic protection provided by a combination of perforated D-shaped and base armor plates,collectively referred to as radiator armor,is evaluated.ANSYS Explicit Dynamics is employed to simulate the ballistic impact of 7.62 mm armor-piercing projectiles on Aluminum AA5083-H116 and Steel Secure 500 armors,focusing on the evaluation of material deformation and penetration resistance at varying impact points.While the D-shaped armor plate is penetrated by the armor-piercing projectiles,the combination of the perforated D-shaped and base armor plates successfully halts penetration.A numerical model based on the finite element method is developed using software such as SolidWorks and ANSYS to analyze the interaction between radiator armor and bullet.The perforated design of radiator armor is to maintain airflow for radiator function,with hole sizes smaller than the bullet core diameter to protect radiator assemblies.Predictions are made regarding the brittle fracture resulting from the projectile core′s bending due to asymmetric impact,and the resulting fragments failed to penetrate the perforated base armor plate.Craters are formed on the surface of the perforated D-shaped armor plate due to the impact of projectile fragments.The numerical model accurately predicts hole growth and projectile penetration upon impact with the armor,demonstrating effective protection of the radiator assemblies by the radiator armor.
基金supported by the National Key R&D Program of China[2022YFF0902703]the State Administration for Market Regulation Science and Technology Plan Project(2024MK033).
文摘Recommendation systems are key to boosting user engagement,satisfaction,and retention,particularly on media platforms where personalized content is vital.Sequential recommendation systems learn from user-item interactions to predict future items of interest.However,many current methods rely on unique user and item IDs,limiting their ability to represent users and items effectively,especially in zero-shot learning scenarios where training data is scarce.With the rapid development of Large Language Models(LLMs),researchers are exploring their potential to enhance recommendation systems.However,there is a semantic gap between the linguistic semantics of LLMs and the collaborative semantics of recommendation systems,where items are typically indexed by IDs.Moreover,most research focuses on item representations,neglecting personalized user modeling.To address these issues,we propose a sequential recommendation framework using LLMs,called CIT-Rec,a model that integrates Collaborative semantics for user representation and Image and Text information for item representation to enhance Recommendations.Specifically,by aligning intuitive image information with text containing semantic features,we can more accurately represent items,improving item representation quality.We focus not only on item representations but also on user representations.To more precisely capture users’personalized preferences,we use traditional sequential recommendation models to train on users’historical interaction data,effectively capturing behavioral patterns.Finally,by combining LLMs and traditional sequential recommendation models,we allow the LLM to understand linguistic semantics while capturing collaborative semantics.Extensive evaluations on real-world datasets show that our model outperforms baseline methods,effectively combining user interaction history with item visual and textual modalities to provide personalized recommendations.
基金supported by the CAS Pioneer Hundred Talents Program and Second Tibetan Plateau Scientific Expedition Research Program(2019QZKK0708)as well as the Basic Research Program of Qinghai Province:Lithospheric Geomagnetic Field of the Qinghai-Tibet Plateau and the Relationship with Strong Earthquakes(2021-ZJ-969Q).
文摘The National Geophysical Data Center(NGDC)of the United States has collected aeromagnetic data for input into a series of geomagnetic models to improve model resolution;however,in the Tibetan Plateau region,ground-based observations remain insufficient to clearly reflect the characteristics of the region’s lithospheric magnetism.In this study,we evaluate the lithospheric magnetism of the Tibetan Plateau by using a 3D surface spline model based on observations from>200 newly constructed repeat stations(portable stations)to determine the spatial distribution of plateau geomagnetism,as well as its correlation with the tectonic features of the region.We analyze the relationships between M≥5 earthquakes and lithospheric magnetic field variations on the Tibetan Plateau and identify regions susceptible to strong earthquakes.We compare the geomagnetic results with those from an enhanced magnetic model(EMM2015)developed by the NGDC and provide insights into improving lithospheric magnetic field calculations in the Tibetan Plateau region.Further research reveals that these magnetic anomalies exhibit distinct differences from the magnetic-seismic correlation mechanisms observed in other tectonic settings;here,they are governed primarily by the combined effects of compressional magnetism,thermal magnetism,and deep thermal stress.This study provides new evidence of geomagnetic anomalies on the Tibetan Plateau,interprets them physically,and demonstrates their potential for identifying seismic hazard zones on the Plateau.
基金supported in part by the National Key Research and Development Program of China(2021YFB2900501)in part by the Shaanxi Science and Technology Innovation Team(2023-CX-TD-03)+3 种基金in part by the Science and Technology Program of Shaanxi Province(2021GXLH-Z-038)in part by the Natural Science Foundation of Hunan Province(2023JJ40607 and 2023JJ50045)in part by the Scientific Research Foundation of Hunan Provincial Education Department(23B0713 and 24B0603)in part by the National Natural Science Foundation of China(62401371,62101275,and 62372070).
文摘(Quasi-)closed-form results for the statistical properties of unmanned aerial vehicle(UAV)airto-ground channels are derived for the first time using a novel spatial-vector-based method from a threedimensional(3-D)arbitrary-elevation one-cylinder model.The derived results include a closed-form expression for the space-time correlation function and some quasi-closed-form ones for the space-Doppler power spectrum density,the level crossing rate,and the average fading duration,which are shown to be the generalizations of those previously obtained from the two-dimensional(2-D)one-ring model and the 3-D low-elevation one-cylinder model for terrestrial mobile-to-mobile channels.The close agreements between the theoretical results and the simulations as well as the measurements validate the utility of the derived channel statistics.Based on the derived expressions,the impacts of some parameters on the channel characteristics are investigated in an effective,efficient,and explicable way,which leads to a general guideline on the manual parameter estimation from the measurement description.
基金supported by Special major projects for research and development of Henan Provincial(Science and Technology Research Project)(No.252102321104)Humanities and Social Sciences Youth Foundation,Ministry of Education(24YJCZH410)。
文摘Effective management of mining areas in the Luo River Basin,located in the eastern Qinling Mountains,is vital for the integrated protection and restoration needed to support the high-quality development of the Yellow River Basin.Using the‘cupball'model,this study analyzes the limiting factors and restoration characteristics across four mining areas and proposes a conceptual model for selecting appropriate restoration approaches.A second conceptual model is then introduced to address regional development needs,incorporating ecological conservation,safety protection,and people's wellbeing.The applicability of the integrated model selection framework is demonstrated through a case study on the south bank of the Qinglongjian River.The results indicate that:(1)The key limiting factors are similar across cases,but the degree of ecological degradation varies.(2)Mildly degraded areas are represented by a shallower and narrower‘cup',where natural recovery is the preferred approach,whereas moderately and severely degraded systems call for assisted regeneration and ecological reconstruction,respectively.(3)When the restoration models determined based on limiting factors and development needs are consistent,the model is directly applicable;if they differ,the option involving less artificial intervention is preferred;(4)Monitoring of the restored mining area on the Qinglongjian River's south bank confirms significant improvements in soil erosion control and vegetation coverage.This study provides a transferable methodology for balancing resource extraction with ecosystem conservation,offering practical insights for other ecologically vulnerable mining regions.
文摘Climate model prediction has been improved by enhancing model resolution as well as the implementation of sophisticated physical parameterization and refinement of data assimilation systems[section 6.1 in Wang et al.(2025)].In relation to seasonal forecasting and climate projection in the East Asian summer monsoon season,proper simulation of the seasonal migration of rain bands by models is a challenging and limiting factor[section 7.1 in Wang et al.(2025)].
基金support from the National Natural Science Foundation of China(Grant Nos.42277161 and 42230709).
文摘In rock engineering,natural cracks in rock masses subjected to external loads tend to initiate and propagate,leading to potential safety hazards.To investigate the effect of cracking behavior on the mechanical properties of rocks,the cracking processes of pre-cracked rocks have been extensively studied using numerical modeling methods.The peridynamics(PD)exhibits advantages over other numerical methods due to the absence of the requirements for remeshing and external crack growth criterion.However,for modeling pre-cracked rock cracking processes under impact,current PD implementations lack generally applicable rock constitutive models and impact contact models,which leads to difficulties in determining rock material parameters and efficiently calculating impact loads.This paper proposes a non-ordinary state-based peridynamics(NOSBPD)modeling method integrating the Drucker-Prager(DP)plasticity model and an efficient contact model to address the above problems.In the proposed method,the Drucker-Prager plasticity model is integrated into the NOSBPD,thereby equipping NOSBPD with the capability to accurately characterize the nonlinear stress-strain relationship inherent in rocks.An efficient contact model between particles and meshes is designed to calculate the impact loads,which is essentially a coupling method of PD with the finite element method(FEM).The effectiveness of the proposed NOSBPD modeling method is verified by comparison with other numerical methods and experiments.Experimental results indicate that the proposed method can effectively and accurately predict the 3D cracking processes of pre-cracked cracks under impact loading,and the maximum principal stress is the key driver behind wing crack formation in pre-cracked rocks.
文摘Federated Learning(FL)enables joint training over distributed devices without data exchange but is highly vulnerable to attacks by adversaries in the form of model poisoning and malicious update injection.This work proposes Secured-FL,a blockchain-based defensive framework that combines smart contract-based authentication,clustering-driven outlier elimination,and dynamic threshold adjustment to defend against adversarial attacks.The framework was implemented on a private Ethereum network with a Proof-of-Authority consensus algorithm to ensure tamper-resistant and auditable model updates.Large-scale simulation on the Cyber Data dataset,under up to 50%malicious client settings,demonstrates Secured-FL achieves 6%-12%higher accuracy,9%-15%lower latency,and approximately 14%less computational expense compared to the PPSS benchmark framework.Additional tests,including confusion matrices,ROC and Precision-Recall curves,and ablation tests,confirm the interpretability and robustness of the defense.Tests for scalability also show consistent performance up to 500 clients,affirming appropriateness to reasonably large deployments.These results make Secured-FL a feasible,adversarially resilient FL paradigm with promising potential for application in smart cities,medicine,and other mission-critical IoT deployments.
基金funded by Prime Minister’s Research Fellowship(PMRF),grant number SB22230924OEPMRF008608.
文摘A hybrid model combining Fully Non-Linear Potential Flow Theory(FNPT)based on the Finite Element Method(FEM)and the Unified Navier-Stokes equation,using the 3D Improved Meshless Local Petrov Galerkin method with Rankine Source(IMLPG_R),is developed to study wave interactions with a porous layer.In previous studies,the above formulations are applied to wave interaction with fixed cylindrical structures.The present study extends this framework by integrating a unified governing equation within the hybrid modeling approach to capture the dynamics of wave interaction with porous media.The porous layers are employed to replicate the wave-dissipating behavior of the structure.A weak coupling strategy is implemented within a designated buffer zone,wherein field variables from the 2D Fully Nonlinear Potential Theory(FNPT)simulations are transferred to the 3D Improved Moving Least Squares-based Petrov-Galerkin(IMLPG_R)model at each time step.This domain decomposition significantly reduces computational cost compared to a full 3D simulation by partitioning the domain into two subregions:the FNPT domain representing the far-field without structures,and the IMLPG_R domain encompassing the porous region.The Unified Navier-Stokes formulation is extended by incorporating additional drag forces governed by Darcy’s law to model the resistance introduced by the porous medium.A stationary background node framework is utilized for interpolation by fluid particles at each time step to accommodate the porous representation.To enhance numerical stability and accuracy,particularly in the presence of sloping boundaries,the Particle Shifting Technique(PST)is integrated into the IMLPG_R model.This implementation involves a modified version of the PST algorithm,where key parameters such as the weight function,velocity ratio,and radius of influence are optimized for IMLPG_R.This is the first time the application of 3D IMLPG_R for porous structure has been reported.Further,the model is subsequently validated against experimental data.
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
