Neuroinflammation is associated with Parkinson’s disease:Reactive gliosis and neuroinflammation are hallmarks of Parkinson’s disease(PD),a multisystem neurodegenerative disorder characterized by a progressive loss o...Neuroinflammation is associated with Parkinson’s disease:Reactive gliosis and neuroinflammation are hallmarks of Parkinson’s disease(PD),a multisystem neurodegenerative disorder characterized by a progressive loss of dopaminergic neurons.Neuroinflammation has long been considered a mere consequence of neuronal loss,but whether it promotes PD or is a key player in disease progression remains to be determined.Human leukocyte antigen.展开更多
This study presents a comparative analysis of a complex SQL benchmark, TPC-DS, with two existing text-to-SQL benchmarks, BIRD and Spider. Our findings reveal that TPC-DS queries exhibit a significantly higher level of...This study presents a comparative analysis of a complex SQL benchmark, TPC-DS, with two existing text-to-SQL benchmarks, BIRD and Spider. Our findings reveal that TPC-DS queries exhibit a significantly higher level of structural complexity compared to the other two benchmarks. This underscores the need for more intricate benchmarks to simulate realistic scenarios effectively. To facilitate this comparison, we devised several measures of structural complexity and applied them across all three benchmarks. The results of this study can guide future research in the development of more sophisticated text-to-SQL benchmarks. We utilized 11 distinct Language Models (LLMs) to generate SQL queries based on the query descriptions provided by the TPC-DS benchmark. The prompt engineering process incorporated both the query description as outlined in the TPC-DS specification and the database schema of TPC-DS. Our findings indicate that the current state-of-the-art generative AI models fall short in generating accurate decision-making queries. We conducted a comparison of the generated queries with the TPC-DS gold standard queries using a series of fuzzy structure matching techniques based on query features. The results demonstrated that the accuracy of the generated queries is insufficient for practical real-world application.展开更多
Two dimensional(2D) materials based on boron and carbon have attracted wide attention due to their unique properties. BC compounds have rich active sites and diverse chemical coordination, showing great potential in o...Two dimensional(2D) materials based on boron and carbon have attracted wide attention due to their unique properties. BC compounds have rich active sites and diverse chemical coordination, showing great potential in optoelectronic applications. However, due to the limitation of calculation and experimental conditions, it is still a challenging task to predict new 2D BC monolayer materials. Specifically, we utilized Crystal Diffusion Variational Autoencoder(CDVAE) and pre-trained Materials Graph Neural Network with 3-Body Interactions(M3GNet) model to generate novel and stable BCP materials. Each crystal structure was treated as a high-dimensional vector, where the encoder extracted lattice information and element coordinates, mapping the high-dimensional data into a low-dimensional latent space. The decoder then reconstructed the latent representation back into the original data space. Additionally, our designed attribute predictor network combined the advantages of dilated convolutions and residual connections,effectively increasing the model's receptive field and learning capacity while maintaining relatively low parameter count and computational complexity. By progressively increasing the dilation rate, the model can capture features at different scales. We used the DFT data set of about 1600 BCP monolayer materials to train the diffusion model, and combined with the pre-trained M3GNet model to screen the best candidate structure. Finally, we used DFT calculations to confirm the stability of the candidate structure.The results show that the combination of generative deep learning model and attribute prediction model can help accelerate the discovery and research of new 2D materials, and provide effective methods for exploring the inverse design of new two-dimensional materials.展开更多
Recent advances in contrastive language-image pretraining(CLIP)models and generative AI have demonstrated significant capabilities in cross-modal understanding and content generation.Based on these developments,this s...Recent advances in contrastive language-image pretraining(CLIP)models and generative AI have demonstrated significant capabilities in cross-modal understanding and content generation.Based on these developments,this study introduces a novel framework for airfoil design via natural language interfaces.To the authors’knowledge,this study establishes the first end-to-end,bidirectional mapping between textual descriptions(e.g.,“low-drag supercritical wing for transonic conditions”)and parametric airfoil geometries represented by class-shape transformation parameters.The proposed approach integrates a CLIP-inspired architecture that aligns text embeddings with airfoil parameter spaces through contrastive learning,along with a semantically conditioned decoder that produces physically plausible airfoil geometries from latent representations.The experimental results validate the framework’s ability to generate aerodynamically plausible airfoils from natural language specifications and to classify airfoils accurately based on given textual labels.This research reduces the expertise threshold for preliminary airfoil design and highlights the potential for human-AI collaboration in aerospace engineering.展开更多
Concentrated solar thermal power generation has been experimentally tested in advanced countries for a period of time.This paper demonstrates how this technology can be improved by using water molecules as a medium to...Concentrated solar thermal power generation has been experimentally tested in advanced countries for a period of time.This paper demonstrates how this technology can be improved by using water molecules as a medium to drive traditional generator sets for energy conversion,thereby simultaneously improving the energy conversion rate.Additionally,a novel contribution is made by incorporating a magic number 4 to enhance the focusing efficiency of Fresnel lenses,which drives improvements in power generation output and QE(Quantum Efficiency).展开更多
The issues of seepage in calcareous sand foundations and backfillshave a potentially detrimental effect on the stability and safety of superstructures.Simplifying calcareous sand grains as spheres or ellipsoids in num...The issues of seepage in calcareous sand foundations and backfillshave a potentially detrimental effect on the stability and safety of superstructures.Simplifying calcareous sand grains as spheres or ellipsoids in numerical simulations may lead to significantinaccuracies.In this paper,we present a novel intelligence framework based on a deep convolutional generative adversarial network(DCGAN).A DCGAN model was trained using a training dataset comprising 11,625 real particles for the random generation of three-dimensional calcareous sand particles.Subsequently,3800 realistic calcareous sand particles with intra-particle voids were generated.Generative fidelityand validity of the DCGAN model were well verifiedby the consistency of the statistical values of nine morphological parameters of both the training dataset and the generated dataset.Digital calcareous sand columns were obtained through gravitational deposition simulation of the generated particles.Directional seepage simulations were conducted,and the vertical permeability values of the sand columns were found to be in accordance with the objective law.The results demonstrate the potential of the proposed framework for stochastic modeling and multi-scale simulation of the seepage behaviors in calcareous sand foundations and backfills.展开更多
To ensure an uninterrupted power supply,mobile power sources(MPS)are widely deployed in power grids during emergencies.Comprising mobile emergency generators(MEGs)and mobile energy storage systems(MESS),MPS are capabl...To ensure an uninterrupted power supply,mobile power sources(MPS)are widely deployed in power grids during emergencies.Comprising mobile emergency generators(MEGs)and mobile energy storage systems(MESS),MPS are capable of supplying power to critical loads and serving as backup sources during grid contingencies,offering advantages such as flexibility and high resilience through electricity delivery via transportation networks.This paper proposes a design method for a 400 V–10 kV Dual-Winding Induction Generator(DWIG)intended for MEG applications,employing an improved particle swarmoptimization(PSO)algorithmbased on a back-propagation neural network(BPNN).A parameterized finite element(FE)model of the DWIG is established to derive constraints on its dimensional parameters,thereby simplifying the optimization space.Through sensitivity analysis between temperature rise and electromagnetic loss of the DWIG,the main factors influencing the machine’s temperature are identified,and electromagnetic loss is determined as the optimization objective.To obtain an accurate fitting function between electromagnetic loss and dimensional parameters,the BPNN is employed to predict the nonlinear relationship between the optimization objective and the parameters.The Latin hypercube sampling(LHS)method is used for random sampling in the FE model analysis for training,testing,and validation,which is then applied to compute the cost function in the PSO.Based on the relationships obtained by the BPNN,the PSO algorithm evaluates the fitness and cost functions to determine the optimal design point.The proposed optimization method is validated by comparing simulation results between the initial design and the optimized design.展开更多
Over the years,Generative Adversarial Networks(GANs)have revolutionized the medical imaging industry for applications such as image synthesis,denoising,super resolution,data augmentation,and cross-modality translation...Over the years,Generative Adversarial Networks(GANs)have revolutionized the medical imaging industry for applications such as image synthesis,denoising,super resolution,data augmentation,and cross-modality translation.The objective of this review is to evaluate the advances,relevances,and limitations of GANs in medical imaging.An organised literature review was conducted following the guidelines of PRISMA(Preferred Reporting Items for Systematic Reviews and Meta-Analyses).The literature considered included peer-reviewed papers published between 2020 and 2025 across databases including PubMed,IEEE Xplore,and Scopus.The studies related to applications of GAN architectures in medical imaging with reported experimental outcomes and published in English in reputable journals and conferences were considered for the review.Thesis,white papers,communication letters,and non-English articles were not included for the same.CLAIM based quality assessment criteria were applied to the included studies to assess the quality.The study classifies diverse GAN architectures,summarizing their clinical applications,technical performances,and their implementation hardships.Key findings reveal the increasing applications of GANs for enhancing diagnostic accuracy,reducing data scarcity through synthetic data generation,and supporting modality translation.However,concerns such as limited generalizability,lack of clinical validation,and regulatory constraints persist.This review provides a comprehensive study of the prevailing scenario of GANs in medical imaging and highlights crucial research gaps and future directions.Though GANs hold transformative capability for medical imaging,their integration into clinical use demands further validation,interpretability,and regulatory alignment.展开更多
This paper proposes a passive control method to reduce peak values of slipstream and turbulent kinetic energy in a high-speed train wake by attaching vortex generators(VGs)onto the upper surface of the tail car.The im...This paper proposes a passive control method to reduce peak values of slipstream and turbulent kinetic energy in a high-speed train wake by attaching vortex generators(VGs)onto the upper surface of the tail car.The impact of the VGs is assessed through the improved delayed detached eddy simulations(IDDES)after validating predictions against previous experimental measurements and other numerical predictions for the base case.The simulations indicate that strategically installed VGs can reduce the average slipstream velocity(U slipstream)and the upper limit of slipstream velocity(U_(slipstream,max))by~17%and~15%,respectively,as well as moving the peaks downstream by approximately train height,thus reducing the danger posed by slipstream to waiting passengers and trackside workers.Analysis shows that the wake turbulent kinetic energy diminishes as the vortex generators decelerate the downwash flow and reduce shear production in the wake.It is also found that the presence of VGs significantly impacts the flow on the upper surface near the tail by modifying the unsteady trailing longitudinal vortices through the formation of additional counter-rotating longitudinal vortices from the VGs.These latter vortices prevent the merging of vortical airflow around the trailing nose tip,which is otherwise induced by the longitudinal vortex of the train.They also reduce vortex intensity through cross-annihilation and cross diffusion as the wake advects downstream,limiting outwards advection through interaction with the image pair,and contributing to a decrease in the peak slipstream value.The method proposed offers a simple approach to wake control leading to significant slipstream benefits.展开更多
This paper examines a model that combines vortex generators and leading-edge tubercles for controlling the laminar separation bubble(LSB)over an airfoil at low Reynolds numbers(Re).This new concept of passive flow con...This paper examines a model that combines vortex generators and leading-edge tubercles for controlling the laminar separation bubble(LSB)over an airfoil at low Reynolds numbers(Re).This new concept of passive flow control technique utilizing a tubercle and vortex generator(VG)close to the leading edge was analyzed numerically for a NACA0015 airfoil.In this study,the Shear Stress Transport(SST)turbulence model was employed in the numerical modelling.Numerical modelling was completed using the ANSYS-Fluent 18.2 solver.Analyses were conducted to investigate the flow pattern and understand the underlying LSB control phenomena that enabled the new passive flow control method to provide this significant performance benefit.The findings indicated that the new concept of passive flow control technique suppressed the formation of an LSB at the suction surface of the NACA0015 airfoil,resulting in a higher lift coefficient and improved aerodynamic performance.Improvements in LSB dynamics and aerodynamic performance through the passive flow control method lead to increased energy output and enhanced stability.展开更多
Tilted metasurface nanostructures,with excellent physical properties and enormous application potential,pose an urgent need for manufacturing methods.Here,electric-field-driven generative-nanoimprinting technique is p...Tilted metasurface nanostructures,with excellent physical properties and enormous application potential,pose an urgent need for manufacturing methods.Here,electric-field-driven generative-nanoimprinting technique is proposed.The electric field applied between the template and the substrate drives the contact,tilting,filling,and holding processes.By accurately controlling the introduced included angle between the flexible template and the substrate,tilted nanostructures with a controllable angle are imprinted onto the substrate,although they are vertical on the template.By flexibly adjusting the electric field intensity and the included angle,large-area uniform-tilted,gradient-tilted,and high-angle-tilted nanostructures are fabricated.In contrast to traditional replication,the morphology of the nanoimprinting structure is extended to customized control.This work provides a cost-effective,efficient,and versatile technology for the fabrication of various large-area tilted metasurface structures.As an illustration,a tilted nanograting with a high coupling efficiency is fabricated and integrated into augmented reality displays,demonstrating superior imaging quality.展开更多
AIM:To build a functional generalized estimating equation(GEE)model to detect glaucomatous visual field progression and compare the performance of the proposed method with that of commonly employed algorithms.METHODS:...AIM:To build a functional generalized estimating equation(GEE)model to detect glaucomatous visual field progression and compare the performance of the proposed method with that of commonly employed algorithms.METHODS:Totally 716 eyes of 716 patients with primary open angle glaucoma(POAG)with at least 5 reliable 24-2 test results and 2y of follow-up were selected.The functional GEE model was used to detect perimetric progression in the training dataset(501 eyes).In the testing dataset(215 eyes),progression was evaluated the functional GEE model,mean deviation(MD)and visual field index(VFI)rates of change,Advanced Glaucoma Intervention Study(AGIS)and Collaborative Initial Glaucoma Treatment Study(CIGTS)scores,and pointwise linear regression(PLR).RESULTS:The proposed method showed the highest proportion of eyes detected as progression(54.4%),followed by the VFI rate(34.4%),PLR(23.3%),and MD rate(21.4%).The CIGTS and AGIS scores had a lower proportion of eyes detected as progression(7.9%and 5.1%,respectively).The time to detection of progression was significantly shorter for the proposed method than that of other algorithms(adjusted P≤0.019).The VFI rate displayed moderate pairwise agreement with the proposed method(k=0.47).CONCLUSION:The functional GEE model shows the highest proportion of eyes detected as perimetric progression and the shortest time to detect perimetric progression in patients with POAG.展开更多
Recommending personalized travel routes from sparse,implicit feedback poses a significant challenge,as conventional systems often struggle with information overload and fail to capture the complex,sequential nature of...Recommending personalized travel routes from sparse,implicit feedback poses a significant challenge,as conventional systems often struggle with information overload and fail to capture the complex,sequential nature of user preferences.To address this,we propose a Conditional Generative Adversarial Network(CGAN)that generates diverse and highly relevant itineraries.Our approach begins by constructing a conditional vector that encapsulates a user’s profile.This vector uniquely fuses embeddings from a Heterogeneous Information Network(HIN)to model complex user-place-route relationships,a Recurrent Neural Network(RNN)to capture sequential path dynamics,and Neural Collaborative Filtering(NCF)to incorporate collaborative signals from the wider user base.This comprehensive condition,further enhanced with features representing user interaction confidence and uncertainty,steers a CGAN stabilized by spectral normalization to generate high-fidelity latent route representations,effectively mitigating the data sparsity problem.Recommendations are then formulated using an Anchor-and-Expand algorithm,which selects relevant starting Points of Interest(POI)based on user history,then expands routes through latent similarity matching and geographic coherence optimization,culminating in Traveling Salesman Problem(TSP)-based route optimization for practical travel distances.Experiments on a real-world check-in dataset validate our model’s unique generative capability,achieving F1 scores ranging from 0.163 to 0.305,and near-zero pairs−F1 scores between 0.002 and 0.022.These results confirm the model’s success in generating novel travel routes by recommending new locations and sequences rather than replicating users’past itineraries.This work provides a robust solution for personalized travel planning,capable of generating novel and compelling routes for both new and existing users by learning from collective travel intelligence.展开更多
Crack detection accuracy in computer vision is often constrained by limited annotated datasets.Although Generative Adversarial Networks(GANs)have been applied for data augmentation,they frequently introduce blurs and ...Crack detection accuracy in computer vision is often constrained by limited annotated datasets.Although Generative Adversarial Networks(GANs)have been applied for data augmentation,they frequently introduce blurs and artifacts.To address this challenge,this study leverages Denoising Diffusion Probabilistic Models(DDPMs)to generate high-quality synthetic crack images,enriching the training set with diverse and structurally consistent samples that enhance the crack segmentation.The proposed framework involves a two-stage pipeline:first,DDPMs are used to synthesize high-fidelity crack images that capture fine structural details.Second,these generated samples are combined with real data to train segmentation networks,thereby improving accuracy and robustness in crack detection.Compared with GAN-based approaches,DDPM achieved the best fidelity,with the highest Structural Similarity Index(SSIM)(0.302)and lowest Learned Perceptual Image Patch Similarity(LPIPS)(0.461),producing artifact-free images that preserve fine crack details.To validate its effectiveness,six segmentation models were tested,among which LinkNet consistently achieved the best performance,excelling in both region-level accuracy and structural continuity.Incorporating DDPM-augmented data further enhanced segmentation outcomes,increasing F1 scores by up to 1.1%and IoU by 1.7%,while also improving boundary alignment and skeleton continuity compared with models trained on real images alone.Experiments with varying augmentation ratios showed consistent improvements,with F1 rising from 0.946(no augmentation)to 0.957 and IoU from 0.897 to 0.913 at the highest ratio.These findings demonstrate the effectiveness of diffusion-based augmentation for complex crack detection in structural health monitoring.展开更多
Remote sensing image super-resolution technology is pivotal for enhancing image quality in critical applications including environmental monitoring,urban planning,and disaster assessment.However,traditional methods ex...Remote sensing image super-resolution technology is pivotal for enhancing image quality in critical applications including environmental monitoring,urban planning,and disaster assessment.However,traditional methods exhibit deficiencies in detail recovery and noise suppression,particularly when processing complex landscapes(e.g.,forests,farmlands),leading to artifacts and spectral distortions that limit practical utility.To address this,we propose an enhanced Super-Resolution Generative Adversarial Network(SRGAN)framework featuring three key innovations:(1)Replacement of L1/L2 loss with a robust Charbonnier loss to suppress noise while preserving edge details via adaptive gradient balancing;(2)A multi-loss joint optimization strategy dynamically weighting Charbonnier loss(β=0.5),Visual Geometry Group(VGG)perceptual loss(α=1),and adversarial loss(γ=0.1)to synergize pixel-level accuracy and perceptual quality;(3)A multi-scale residual network(MSRN)capturing cross-scale texture features(e.g.,forest canopies,mountain contours).Validated on Sentinel-2(10 m)and SPOT-6/7(2.5 m)datasets covering 904 km2 in Motuo County,Xizang,our method outperforms the SRGAN baseline(SR4RS)with Peak Signal-to-Noise Ratio(PSNR)gains of 0.29 dB and Structural Similarity Index(SSIM)improvements of 3.08%on forest imagery.Visual comparisons confirm enhanced texture continuity despite marginal Learned Perceptual Image Patch Similarity(LPIPS)increases.The method significantly improves noise robustness and edge retention in complex geomorphology,demonstrating 18%faster response in forest fire early warning and providing high-resolution support for agricultural/urban monitoring.Future work will integrate spectral constraints and lightweight architectures.展开更多
With the increasing integration of renewable energy,microgrids are increasingly facing stability challenges,primarily due to the lack of inherent inertia in inverter-dominated systems,which is traditionally provided b...With the increasing integration of renewable energy,microgrids are increasingly facing stability challenges,primarily due to the lack of inherent inertia in inverter-dominated systems,which is traditionally provided by synchronous generators.To address this critical issue,Virtual Synchronous Generator(VSG)technology has emerged as a highly promising solution by emulating the inertia and damping characteristics of conventional synchronous generators.To enhance the operational efficiency of virtual synchronous generators(VSGs),this study employs smallsignal modeling analysis,root locus methods,and synchronous generator power-angle characteristic analysis to comprehensively evaluate how virtual inertia and damping coefficients affect frequency stability and power output during transient processes.Based on these analyses,an adaptive control strategy is proposed:increasing the virtual inertia when the rotor angular velocity undergoes rapid changes,while strengthening the damping coefficient when the speed deviation exceeds a certain threshold to suppress angular velocity oscillations.To validate the effectiveness of the proposed method,a grid-connected VSG simulation platform was developed inMATLAB/Simulink.Comparative simulations demonstrate that the proposed adaptive control strategy outperforms conventional VSGmethods by significantly reducing grid frequency deviations and shortening active power response time during active power command changes and load disturbances.This approach enhances microgrid stability and dynamic performance,confirming its viability for renewable-dominant power systems.Future work should focus on experimental validation and real-world parameter optimization,while further exploring the strategy’s effectiveness in improvingVSG low-voltage ride-through(LVRT)capability and power-sharing applications in multi-parallel configurations.展开更多
This paper investigates the distributed continuoustime aggregative optimization problem for second-order multiagent systems,where the local cost function is not only related to its own decision variables,but also to t...This paper investigates the distributed continuoustime aggregative optimization problem for second-order multiagent systems,where the local cost function is not only related to its own decision variables,but also to the aggregation of the decision variables of all the agents.By using the gradient descent method,the distributed average tracking(DAT)technique and the time-base generator(TBG)technique,a distributed continuous-time aggregative optimization algorithm is proposed.Subsequently,the optimality of the system's equilibrium point is analyzed,and the convergence of the closed-loop system is proved using the Lyapunov stability theory.Finally,the effectiveness of the proposed algorithm is validated through case studies on multirobot systems and power generation systems.展开更多
In Human–Robot Interaction(HRI),generating robot trajectories that accurately reflect user intentions while ensuring physical realism remains challenging,especially in unstructured environments.In this study,we devel...In Human–Robot Interaction(HRI),generating robot trajectories that accurately reflect user intentions while ensuring physical realism remains challenging,especially in unstructured environments.In this study,we develop a multimodal framework that integrates symbolic task reasoning with continuous trajectory generation.The approach employs transformer models and adversarial training to map high-level intent to robotic motion.Information from multiple data sources,such as voice traits,hand and body keypoints,visual observations,and recorded paths,is integrated simultaneously.These signals are mapped into a shared representation that supports interpretable reasoning while enabling smooth and realistic motion generation.Based on this design,two different learning strategies are investigated.In the first step,grammar-constrained Linear Temporal Logic(LTL)expressions are created from multimodal human inputs.These expressions are subsequently decoded into robot trajectories.The second method generates trajectories directly from symbolic intent and linguistic data,bypassing an intermediate logical representation.Transformer encoders combine multiple types of information,and autoregressive transformer decoders generate motion sequences.Adding smoothness and speed limits during training increases the likelihood of physical feasibility.To improve the realism and stability of the generated trajectories during training,an adversarial discriminator is also included to guide them toward the distribution of actual robot motion.Tests on the NATSGLD dataset indicate that the complete system exhibits stable training behaviour and performance.In normalised coordinates,the logic-based pipeline has an Average Displacement Error(ADE)of 0.040 and a Final Displacement Error(FDE)of 0.036.The adversarial generator makes substantially more progress,reducing ADE to 0.021 and FDE to 0.018.Visual examination confirms that the generated trajectories closely align with observed motion patterns while preserving smooth temporal dynamics.展开更多
Based on the generalized reduced R-matrix theory,the R-matrix analysis code(RAC program)was used to analyze the experimental data of all the nuclear reaction channels related to the 5 He system.The current calculation...Based on the generalized reduced R-matrix theory,the R-matrix analysis code(RAC program)was used to analyze the experimental data of all the nuclear reaction channels related to the 5 He system.The current calculations provide accurate and reliable evaluation data and are in good agreement with the experimental data.In this study,self-consistent evaluation data for each reaction were obtained using multi-channel and multi-energy fitting.In particular,the error propagation theory of generalized least squares was used to determine the error of the evaluation data and the covariance matrix of the integral cross section.This R-matrix analysis for the 5 He system has three features.First,for the first time,the error in the evaluation data of the T(d,n)^(4)He reaction cross section and the covariance matrix of the integral cross section are provided.Second,we used only one set of R-matrix parameters to depict the reaction cross section of each reaction channel of the 5 He system for the entire energy region in our work.Third,in this evaluation,we considered some of the latest measured experimental data,especially after 2000.The T(d,n)^(4)He reaction cross section at 0.1 MeV and below was carefully studied.The effect of different energy levels in T(d,n)^(4)He was analyzed,with the energy levels 3/2^(+)making a major contribution to the cross section,and the role of the S-wave and P-wave from 3/2~-determines the lean forward trend of the angular distributions at 0.01–0.1 MeV.展开更多
Predicting molecular properties is essential for advancing for advancing drug discovery and design. Recently, Graph Neural Networks (GNNs) have gained prominence due to their ability to capture the complex structural ...Predicting molecular properties is essential for advancing for advancing drug discovery and design. Recently, Graph Neural Networks (GNNs) have gained prominence due to their ability to capture the complex structural and relational information inherent in molecular graphs. Despite their effectiveness, the “black-box” nature of GNNs remains a significant obstacle to their widespread adoption in chemistry, as it hinders interpretability and trust. In this context, several explanation methods based on factual reasoning have emerged. These methods aim to interpret the predictions made by GNNs by analyzing the key features contributing to the prediction. However, these approaches fail to answer critical questions: “How to ensure that the structure-property mapping learned by GNNs is consistent with established domain knowledge”. In this paper, we propose MMGCF, a novel counterfactual explanation framework designed specifically for the prediction of GNN-based molecular properties. MMGCF constructs a hierarchical tree structure on molecular motifs, enabling the systematic generation of counterfactuals through motif perturbations. This framework identifies causally significant motifs and elucidates their impact on model predictions, offering insights into the relationship between structural modifications and predicted properties. Our method demonstrates its effectiveness through comprehensive quantitative and qualitative evaluations of four real-world molecular datasets.展开更多
基金supported by the Spanish Government(ISCIII-FEDER)PI20/01063by Navarra Government(PC 060-061 and PC 192-193)Fundación Gangoiti(to MSA).LA was funded by FPU19/03255.
文摘Neuroinflammation is associated with Parkinson’s disease:Reactive gliosis and neuroinflammation are hallmarks of Parkinson’s disease(PD),a multisystem neurodegenerative disorder characterized by a progressive loss of dopaminergic neurons.Neuroinflammation has long been considered a mere consequence of neuronal loss,but whether it promotes PD or is a key player in disease progression remains to be determined.Human leukocyte antigen.
文摘This study presents a comparative analysis of a complex SQL benchmark, TPC-DS, with two existing text-to-SQL benchmarks, BIRD and Spider. Our findings reveal that TPC-DS queries exhibit a significantly higher level of structural complexity compared to the other two benchmarks. This underscores the need for more intricate benchmarks to simulate realistic scenarios effectively. To facilitate this comparison, we devised several measures of structural complexity and applied them across all three benchmarks. The results of this study can guide future research in the development of more sophisticated text-to-SQL benchmarks. We utilized 11 distinct Language Models (LLMs) to generate SQL queries based on the query descriptions provided by the TPC-DS benchmark. The prompt engineering process incorporated both the query description as outlined in the TPC-DS specification and the database schema of TPC-DS. Our findings indicate that the current state-of-the-art generative AI models fall short in generating accurate decision-making queries. We conducted a comparison of the generated queries with the TPC-DS gold standard queries using a series of fuzzy structure matching techniques based on query features. The results demonstrated that the accuracy of the generated queries is insufficient for practical real-world application.
基金supported by the National Nature Science Foundation of China (Nos. 61671362 and 62071366)。
文摘Two dimensional(2D) materials based on boron and carbon have attracted wide attention due to their unique properties. BC compounds have rich active sites and diverse chemical coordination, showing great potential in optoelectronic applications. However, due to the limitation of calculation and experimental conditions, it is still a challenging task to predict new 2D BC monolayer materials. Specifically, we utilized Crystal Diffusion Variational Autoencoder(CDVAE) and pre-trained Materials Graph Neural Network with 3-Body Interactions(M3GNet) model to generate novel and stable BCP materials. Each crystal structure was treated as a high-dimensional vector, where the encoder extracted lattice information and element coordinates, mapping the high-dimensional data into a low-dimensional latent space. The decoder then reconstructed the latent representation back into the original data space. Additionally, our designed attribute predictor network combined the advantages of dilated convolutions and residual connections,effectively increasing the model's receptive field and learning capacity while maintaining relatively low parameter count and computational complexity. By progressively increasing the dilation rate, the model can capture features at different scales. We used the DFT data set of about 1600 BCP monolayer materials to train the diffusion model, and combined with the pre-trained M3GNet model to screen the best candidate structure. Finally, we used DFT calculations to confirm the stability of the candidate structure.The results show that the combination of generative deep learning model and attribute prediction model can help accelerate the discovery and research of new 2D materials, and provide effective methods for exploring the inverse design of new two-dimensional materials.
基金supported by the National Natural Science Foundation of China(Grant Nos.U23A2069,12372288,12388101,and 92152301)Jilin Province Science and Technology Development Program,China(Grant No.20220301013GX)Aeronautical Science Foundation of China(Grant No.2020Z006058002)。
文摘Recent advances in contrastive language-image pretraining(CLIP)models and generative AI have demonstrated significant capabilities in cross-modal understanding and content generation.Based on these developments,this study introduces a novel framework for airfoil design via natural language interfaces.To the authors’knowledge,this study establishes the first end-to-end,bidirectional mapping between textual descriptions(e.g.,“low-drag supercritical wing for transonic conditions”)and parametric airfoil geometries represented by class-shape transformation parameters.The proposed approach integrates a CLIP-inspired architecture that aligns text embeddings with airfoil parameter spaces through contrastive learning,along with a semantically conditioned decoder that produces physically plausible airfoil geometries from latent representations.The experimental results validate the framework’s ability to generate aerodynamically plausible airfoils from natural language specifications and to classify airfoils accurately based on given textual labels.This research reduces the expertise threshold for preliminary airfoil design and highlights the potential for human-AI collaboration in aerospace engineering.
文摘Concentrated solar thermal power generation has been experimentally tested in advanced countries for a period of time.This paper demonstrates how this technology can be improved by using water molecules as a medium to drive traditional generator sets for energy conversion,thereby simultaneously improving the energy conversion rate.Additionally,a novel contribution is made by incorporating a magic number 4 to enhance the focusing efficiency of Fresnel lenses,which drives improvements in power generation output and QE(Quantum Efficiency).
基金financially supported by the National Natural Science Foundation of China(Grant No.42077232)the National Natural Science Foundation for Excellent Young Scholars of China(Grant No.52222110)the Fundamental Research Funds for the Central Universities(Grant No.14380229).
文摘The issues of seepage in calcareous sand foundations and backfillshave a potentially detrimental effect on the stability and safety of superstructures.Simplifying calcareous sand grains as spheres or ellipsoids in numerical simulations may lead to significantinaccuracies.In this paper,we present a novel intelligence framework based on a deep convolutional generative adversarial network(DCGAN).A DCGAN model was trained using a training dataset comprising 11,625 real particles for the random generation of three-dimensional calcareous sand particles.Subsequently,3800 realistic calcareous sand particles with intra-particle voids were generated.Generative fidelityand validity of the DCGAN model were well verifiedby the consistency of the statistical values of nine morphological parameters of both the training dataset and the generated dataset.Digital calcareous sand columns were obtained through gravitational deposition simulation of the generated particles.Directional seepage simulations were conducted,and the vertical permeability values of the sand columns were found to be in accordance with the objective law.The results demonstrate the potential of the proposed framework for stochastic modeling and multi-scale simulation of the seepage behaviors in calcareous sand foundations and backfills.
基金funded by the Science and Technology Projects of State Grid Corporation of China(Project No.J2024136).
文摘To ensure an uninterrupted power supply,mobile power sources(MPS)are widely deployed in power grids during emergencies.Comprising mobile emergency generators(MEGs)and mobile energy storage systems(MESS),MPS are capable of supplying power to critical loads and serving as backup sources during grid contingencies,offering advantages such as flexibility and high resilience through electricity delivery via transportation networks.This paper proposes a design method for a 400 V–10 kV Dual-Winding Induction Generator(DWIG)intended for MEG applications,employing an improved particle swarmoptimization(PSO)algorithmbased on a back-propagation neural network(BPNN).A parameterized finite element(FE)model of the DWIG is established to derive constraints on its dimensional parameters,thereby simplifying the optimization space.Through sensitivity analysis between temperature rise and electromagnetic loss of the DWIG,the main factors influencing the machine’s temperature are identified,and electromagnetic loss is determined as the optimization objective.To obtain an accurate fitting function between electromagnetic loss and dimensional parameters,the BPNN is employed to predict the nonlinear relationship between the optimization objective and the parameters.The Latin hypercube sampling(LHS)method is used for random sampling in the FE model analysis for training,testing,and validation,which is then applied to compute the cost function in the PSO.Based on the relationships obtained by the BPNN,the PSO algorithm evaluates the fitness and cost functions to determine the optimal design point.The proposed optimization method is validated by comparing simulation results between the initial design and the optimized design.
基金supported by Deanship of Research and Graduate Studies at King Khalid University for funding this work through Large Research Project under grant number RGP2/540/46.
文摘Over the years,Generative Adversarial Networks(GANs)have revolutionized the medical imaging industry for applications such as image synthesis,denoising,super resolution,data augmentation,and cross-modality translation.The objective of this review is to evaluate the advances,relevances,and limitations of GANs in medical imaging.An organised literature review was conducted following the guidelines of PRISMA(Preferred Reporting Items for Systematic Reviews and Meta-Analyses).The literature considered included peer-reviewed papers published between 2020 and 2025 across databases including PubMed,IEEE Xplore,and Scopus.The studies related to applications of GAN architectures in medical imaging with reported experimental outcomes and published in English in reputable journals and conferences were considered for the review.Thesis,white papers,communication letters,and non-English articles were not included for the same.CLAIM based quality assessment criteria were applied to the included studies to assess the quality.The study classifies diverse GAN architectures,summarizing their clinical applications,technical performances,and their implementation hardships.Key findings reveal the increasing applications of GANs for enhancing diagnostic accuracy,reducing data scarcity through synthetic data generation,and supporting modality translation.However,concerns such as limited generalizability,lack of clinical validation,and regulatory constraints persist.This review provides a comprehensive study of the prevailing scenario of GANs in medical imaging and highlights crucial research gaps and future directions.Though GANs hold transformative capability for medical imaging,their integration into clinical use demands further validation,interpretability,and regulatory alignment.
基金Project(52372370)supported by the National Natural Science Foundation of ChinaProject(2023ZZTS0379)supported by the Graduate Student Independent Innovation Project of Central South University,ChinaProject(202206370058)supported by the China Scholarship Council。
文摘This paper proposes a passive control method to reduce peak values of slipstream and turbulent kinetic energy in a high-speed train wake by attaching vortex generators(VGs)onto the upper surface of the tail car.The impact of the VGs is assessed through the improved delayed detached eddy simulations(IDDES)after validating predictions against previous experimental measurements and other numerical predictions for the base case.The simulations indicate that strategically installed VGs can reduce the average slipstream velocity(U slipstream)and the upper limit of slipstream velocity(U_(slipstream,max))by~17%and~15%,respectively,as well as moving the peaks downstream by approximately train height,thus reducing the danger posed by slipstream to waiting passengers and trackside workers.Analysis shows that the wake turbulent kinetic energy diminishes as the vortex generators decelerate the downwash flow and reduce shear production in the wake.It is also found that the presence of VGs significantly impacts the flow on the upper surface near the tail by modifying the unsteady trailing longitudinal vortices through the formation of additional counter-rotating longitudinal vortices from the VGs.These latter vortices prevent the merging of vortical airflow around the trailing nose tip,which is otherwise induced by the longitudinal vortex of the train.They also reduce vortex intensity through cross-annihilation and cross diffusion as the wake advects downstream,limiting outwards advection through interaction with the image pair,and contributing to a decrease in the peak slipstream value.The method proposed offers a simple approach to wake control leading to significant slipstream benefits.
基金the Scientific Research Projects Unit of Erciyes University under contract no:FDS-2022-11532 and FOA-2025-14773.
文摘This paper examines a model that combines vortex generators and leading-edge tubercles for controlling the laminar separation bubble(LSB)over an airfoil at low Reynolds numbers(Re).This new concept of passive flow control technique utilizing a tubercle and vortex generator(VG)close to the leading edge was analyzed numerically for a NACA0015 airfoil.In this study,the Shear Stress Transport(SST)turbulence model was employed in the numerical modelling.Numerical modelling was completed using the ANSYS-Fluent 18.2 solver.Analyses were conducted to investigate the flow pattern and understand the underlying LSB control phenomena that enabled the new passive flow control method to provide this significant performance benefit.The findings indicated that the new concept of passive flow control technique suppressed the formation of an LSB at the suction surface of the NACA0015 airfoil,resulting in a higher lift coefficient and improved aerodynamic performance.Improvements in LSB dynamics and aerodynamic performance through the passive flow control method lead to increased energy output and enhanced stability.
基金supported by National Natural Science Foundation of China(No.52025055 and 52275571)Basic Research Operation Fund of China(No.xzy012024024).
文摘Tilted metasurface nanostructures,with excellent physical properties and enormous application potential,pose an urgent need for manufacturing methods.Here,electric-field-driven generative-nanoimprinting technique is proposed.The electric field applied between the template and the substrate drives the contact,tilting,filling,and holding processes.By accurately controlling the introduced included angle between the flexible template and the substrate,tilted nanostructures with a controllable angle are imprinted onto the substrate,although they are vertical on the template.By flexibly adjusting the electric field intensity and the included angle,large-area uniform-tilted,gradient-tilted,and high-angle-tilted nanostructures are fabricated.In contrast to traditional replication,the morphology of the nanoimprinting structure is extended to customized control.This work provides a cost-effective,efficient,and versatile technology for the fabrication of various large-area tilted metasurface structures.As an illustration,a tilted nanograting with a high coupling efficiency is fabricated and integrated into augmented reality displays,demonstrating superior imaging quality.
基金Supported by the Korea Health Technology R&D Project through the Korea Health Industry Development Institute(KHIDI),funded by the Ministry of Health&Welfare,Republic of Korea(No.HR20C0026)the National Research Foundation of Korea(NRF)(No.RS-2023-00247504)the Patient-Centered Clinical Research Coordinating Center,funded by the Ministry of Health&Welfare,Republic of Korea(No.HC19C0276).
文摘AIM:To build a functional generalized estimating equation(GEE)model to detect glaucomatous visual field progression and compare the performance of the proposed method with that of commonly employed algorithms.METHODS:Totally 716 eyes of 716 patients with primary open angle glaucoma(POAG)with at least 5 reliable 24-2 test results and 2y of follow-up were selected.The functional GEE model was used to detect perimetric progression in the training dataset(501 eyes).In the testing dataset(215 eyes),progression was evaluated the functional GEE model,mean deviation(MD)and visual field index(VFI)rates of change,Advanced Glaucoma Intervention Study(AGIS)and Collaborative Initial Glaucoma Treatment Study(CIGTS)scores,and pointwise linear regression(PLR).RESULTS:The proposed method showed the highest proportion of eyes detected as progression(54.4%),followed by the VFI rate(34.4%),PLR(23.3%),and MD rate(21.4%).The CIGTS and AGIS scores had a lower proportion of eyes detected as progression(7.9%and 5.1%,respectively).The time to detection of progression was significantly shorter for the proposed method than that of other algorithms(adjusted P≤0.019).The VFI rate displayed moderate pairwise agreement with the proposed method(k=0.47).CONCLUSION:The functional GEE model shows the highest proportion of eyes detected as perimetric progression and the shortest time to detect perimetric progression in patients with POAG.
基金supported by the Chung-Ang University Research Grants in 2023.Alsothe work is supported by the ELLIIT Excellence Center at Linköping–Lund in Information Technology in Sweden.
文摘Recommending personalized travel routes from sparse,implicit feedback poses a significant challenge,as conventional systems often struggle with information overload and fail to capture the complex,sequential nature of user preferences.To address this,we propose a Conditional Generative Adversarial Network(CGAN)that generates diverse and highly relevant itineraries.Our approach begins by constructing a conditional vector that encapsulates a user’s profile.This vector uniquely fuses embeddings from a Heterogeneous Information Network(HIN)to model complex user-place-route relationships,a Recurrent Neural Network(RNN)to capture sequential path dynamics,and Neural Collaborative Filtering(NCF)to incorporate collaborative signals from the wider user base.This comprehensive condition,further enhanced with features representing user interaction confidence and uncertainty,steers a CGAN stabilized by spectral normalization to generate high-fidelity latent route representations,effectively mitigating the data sparsity problem.Recommendations are then formulated using an Anchor-and-Expand algorithm,which selects relevant starting Points of Interest(POI)based on user history,then expands routes through latent similarity matching and geographic coherence optimization,culminating in Traveling Salesman Problem(TSP)-based route optimization for practical travel distances.Experiments on a real-world check-in dataset validate our model’s unique generative capability,achieving F1 scores ranging from 0.163 to 0.305,and near-zero pairs−F1 scores between 0.002 and 0.022.These results confirm the model’s success in generating novel travel routes by recommending new locations and sequences rather than replicating users’past itineraries.This work provides a robust solution for personalized travel planning,capable of generating novel and compelling routes for both new and existing users by learning from collective travel intelligence.
基金the National Natural Science Foundation of China(Grant No.:52508343)the Fundamental Research Funds for the Central Universities(Grant No.:B250201004).
文摘Crack detection accuracy in computer vision is often constrained by limited annotated datasets.Although Generative Adversarial Networks(GANs)have been applied for data augmentation,they frequently introduce blurs and artifacts.To address this challenge,this study leverages Denoising Diffusion Probabilistic Models(DDPMs)to generate high-quality synthetic crack images,enriching the training set with diverse and structurally consistent samples that enhance the crack segmentation.The proposed framework involves a two-stage pipeline:first,DDPMs are used to synthesize high-fidelity crack images that capture fine structural details.Second,these generated samples are combined with real data to train segmentation networks,thereby improving accuracy and robustness in crack detection.Compared with GAN-based approaches,DDPM achieved the best fidelity,with the highest Structural Similarity Index(SSIM)(0.302)and lowest Learned Perceptual Image Patch Similarity(LPIPS)(0.461),producing artifact-free images that preserve fine crack details.To validate its effectiveness,six segmentation models were tested,among which LinkNet consistently achieved the best performance,excelling in both region-level accuracy and structural continuity.Incorporating DDPM-augmented data further enhanced segmentation outcomes,increasing F1 scores by up to 1.1%and IoU by 1.7%,while also improving boundary alignment and skeleton continuity compared with models trained on real images alone.Experiments with varying augmentation ratios showed consistent improvements,with F1 rising from 0.946(no augmentation)to 0.957 and IoU from 0.897 to 0.913 at the highest ratio.These findings demonstrate the effectiveness of diffusion-based augmentation for complex crack detection in structural health monitoring.
基金This study was supported by:Inner Mongolia Academy of Forestry Sciences Open Research Project(Grant No.KF2024MS03)The Project to Improve the Scientific Research Capacity of the Inner Mongolia Academy of Forestry Sciences(Grant No.2024NLTS04)The Innovation and Entrepreneurship Training Program for Undergraduates of Beijing Forestry University(Grant No.X202410022268).
文摘Remote sensing image super-resolution technology is pivotal for enhancing image quality in critical applications including environmental monitoring,urban planning,and disaster assessment.However,traditional methods exhibit deficiencies in detail recovery and noise suppression,particularly when processing complex landscapes(e.g.,forests,farmlands),leading to artifacts and spectral distortions that limit practical utility.To address this,we propose an enhanced Super-Resolution Generative Adversarial Network(SRGAN)framework featuring three key innovations:(1)Replacement of L1/L2 loss with a robust Charbonnier loss to suppress noise while preserving edge details via adaptive gradient balancing;(2)A multi-loss joint optimization strategy dynamically weighting Charbonnier loss(β=0.5),Visual Geometry Group(VGG)perceptual loss(α=1),and adversarial loss(γ=0.1)to synergize pixel-level accuracy and perceptual quality;(3)A multi-scale residual network(MSRN)capturing cross-scale texture features(e.g.,forest canopies,mountain contours).Validated on Sentinel-2(10 m)and SPOT-6/7(2.5 m)datasets covering 904 km2 in Motuo County,Xizang,our method outperforms the SRGAN baseline(SR4RS)with Peak Signal-to-Noise Ratio(PSNR)gains of 0.29 dB and Structural Similarity Index(SSIM)improvements of 3.08%on forest imagery.Visual comparisons confirm enhanced texture continuity despite marginal Learned Perceptual Image Patch Similarity(LPIPS)increases.The method significantly improves noise robustness and edge retention in complex geomorphology,demonstrating 18%faster response in forest fire early warning and providing high-resolution support for agricultural/urban monitoring.Future work will integrate spectral constraints and lightweight architectures.
基金financially supported by the Talent Initiation Fund of Wuxi University(550220008).
文摘With the increasing integration of renewable energy,microgrids are increasingly facing stability challenges,primarily due to the lack of inherent inertia in inverter-dominated systems,which is traditionally provided by synchronous generators.To address this critical issue,Virtual Synchronous Generator(VSG)technology has emerged as a highly promising solution by emulating the inertia and damping characteristics of conventional synchronous generators.To enhance the operational efficiency of virtual synchronous generators(VSGs),this study employs smallsignal modeling analysis,root locus methods,and synchronous generator power-angle characteristic analysis to comprehensively evaluate how virtual inertia and damping coefficients affect frequency stability and power output during transient processes.Based on these analyses,an adaptive control strategy is proposed:increasing the virtual inertia when the rotor angular velocity undergoes rapid changes,while strengthening the damping coefficient when the speed deviation exceeds a certain threshold to suppress angular velocity oscillations.To validate the effectiveness of the proposed method,a grid-connected VSG simulation platform was developed inMATLAB/Simulink.Comparative simulations demonstrate that the proposed adaptive control strategy outperforms conventional VSGmethods by significantly reducing grid frequency deviations and shortening active power response time during active power command changes and load disturbances.This approach enhances microgrid stability and dynamic performance,confirming its viability for renewable-dominant power systems.Future work should focus on experimental validation and real-world parameter optimization,while further exploring the strategy’s effectiveness in improvingVSG low-voltage ride-through(LVRT)capability and power-sharing applications in multi-parallel configurations.
基金supported by the National Key Research and Development Program of China(2025YFE0213100)the National Natural Science Foundation of China(62422315,62573348)+1 种基金the Natural Science Basic Research Program of Shaanxi(2025JC-YBMS-667)the“Shuang Yi Liu”Construction Foundation(25GH02010366)。
文摘This paper investigates the distributed continuoustime aggregative optimization problem for second-order multiagent systems,where the local cost function is not only related to its own decision variables,but also to the aggregation of the decision variables of all the agents.By using the gradient descent method,the distributed average tracking(DAT)technique and the time-base generator(TBG)technique,a distributed continuous-time aggregative optimization algorithm is proposed.Subsequently,the optimality of the system's equilibrium point is analyzed,and the convergence of the closed-loop system is proved using the Lyapunov stability theory.Finally,the effectiveness of the proposed algorithm is validated through case studies on multirobot systems and power generation systems.
基金The authors extend their appreciation to Prince Sattam bin Abdulaziz University for funding this research work through the project number(PSAU/2024/01/32082).
文摘In Human–Robot Interaction(HRI),generating robot trajectories that accurately reflect user intentions while ensuring physical realism remains challenging,especially in unstructured environments.In this study,we develop a multimodal framework that integrates symbolic task reasoning with continuous trajectory generation.The approach employs transformer models and adversarial training to map high-level intent to robotic motion.Information from multiple data sources,such as voice traits,hand and body keypoints,visual observations,and recorded paths,is integrated simultaneously.These signals are mapped into a shared representation that supports interpretable reasoning while enabling smooth and realistic motion generation.Based on this design,two different learning strategies are investigated.In the first step,grammar-constrained Linear Temporal Logic(LTL)expressions are created from multimodal human inputs.These expressions are subsequently decoded into robot trajectories.The second method generates trajectories directly from symbolic intent and linguistic data,bypassing an intermediate logical representation.Transformer encoders combine multiple types of information,and autoregressive transformer decoders generate motion sequences.Adding smoothness and speed limits during training increases the likelihood of physical feasibility.To improve the realism and stability of the generated trajectories during training,an adversarial discriminator is also included to guide them toward the distribution of actual robot motion.Tests on the NATSGLD dataset indicate that the complete system exhibits stable training behaviour and performance.In normalised coordinates,the logic-based pipeline has an Average Displacement Error(ADE)of 0.040 and a Final Displacement Error(FDE)of 0.036.The adversarial generator makes substantially more progress,reducing ADE to 0.021 and FDE to 0.018.Visual examination confirms that the generated trajectories closely align with observed motion patterns while preserving smooth temporal dynamics.
基金supported by Science Challenge Project(No.TZ20180001)。
文摘Based on the generalized reduced R-matrix theory,the R-matrix analysis code(RAC program)was used to analyze the experimental data of all the nuclear reaction channels related to the 5 He system.The current calculations provide accurate and reliable evaluation data and are in good agreement with the experimental data.In this study,self-consistent evaluation data for each reaction were obtained using multi-channel and multi-energy fitting.In particular,the error propagation theory of generalized least squares was used to determine the error of the evaluation data and the covariance matrix of the integral cross section.This R-matrix analysis for the 5 He system has three features.First,for the first time,the error in the evaluation data of the T(d,n)^(4)He reaction cross section and the covariance matrix of the integral cross section are provided.Second,we used only one set of R-matrix parameters to depict the reaction cross section of each reaction channel of the 5 He system for the entire energy region in our work.Third,in this evaluation,we considered some of the latest measured experimental data,especially after 2000.The T(d,n)^(4)He reaction cross section at 0.1 MeV and below was carefully studied.The effect of different energy levels in T(d,n)^(4)He was analyzed,with the energy levels 3/2^(+)making a major contribution to the cross section,and the role of the S-wave and P-wave from 3/2~-determines the lean forward trend of the angular distributions at 0.01–0.1 MeV.
文摘Predicting molecular properties is essential for advancing for advancing drug discovery and design. Recently, Graph Neural Networks (GNNs) have gained prominence due to their ability to capture the complex structural and relational information inherent in molecular graphs. Despite their effectiveness, the “black-box” nature of GNNs remains a significant obstacle to their widespread adoption in chemistry, as it hinders interpretability and trust. In this context, several explanation methods based on factual reasoning have emerged. These methods aim to interpret the predictions made by GNNs by analyzing the key features contributing to the prediction. However, these approaches fail to answer critical questions: “How to ensure that the structure-property mapping learned by GNNs is consistent with established domain knowledge”. In this paper, we propose MMGCF, a novel counterfactual explanation framework designed specifically for the prediction of GNN-based molecular properties. MMGCF constructs a hierarchical tree structure on molecular motifs, enabling the systematic generation of counterfactuals through motif perturbations. This framework identifies causally significant motifs and elucidates their impact on model predictions, offering insights into the relationship between structural modifications and predicted properties. Our method demonstrates its effectiveness through comprehensive quantitative and qualitative evaluations of four real-world molecular datasets.
