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
AlphaPanda(AlphaFold2[1]inspired protein-specific antibody design in a diffusional manner)is an advanced algorithm for designing complementary determining regions(CDRs)of the antibody targeted the specific epitope,com...AlphaPanda(AlphaFold2[1]inspired protein-specific antibody design in a diffusional manner)is an advanced algorithm for designing complementary determining regions(CDRs)of the antibody targeted the specific epitope,combining transformer[2]models,3DCNN[3],and diffusion[4]generative models.展开更多
The growing demand for wireless connectivity has made massive multiple-input multiple-output(MIMO)a cornerstone of modern communication systems.To optimize network performance and resource allocation,an efficient and ...The growing demand for wireless connectivity has made massive multiple-input multiple-output(MIMO)a cornerstone of modern communication systems.To optimize network performance and resource allocation,an efficient and robust approach is joint device activity detection and channel estimation.In this paper,we present an approach utilizing score-based generative models to address the underdetermined nature of channel estimation,which is data-driven and well-suited for the complex and dynamic environment of massive MIMO systems.Our experimental results,based on a comprehensive dataset generated through Monte-Carlo sampling,demonstrate the high precision of our channel estimation approach,with errors reduced to as low as-45 d B,and exceptional accuracy in detecting active devices.展开更多
Over the past century,advancements in chemistry have significantly propelled human innovation,enhancing both industrial and consumer products.However,this rapid progression has resulted in chemical pollution increasin...Over the past century,advancements in chemistry have significantly propelled human innovation,enhancing both industrial and consumer products.However,this rapid progression has resulted in chemical pollution increasingly surpassing planetary boundaries,as production and release rates have outpaced our monitoring capabilities.To catalyze more impactful efforts,this study transitions from traditional chemical assessment to inverse chemical design,introducing a generative graph latent diffusion model aimed at discovering safer alternatives.In a case study on the design of green solvents for cyclohexane/benzene extraction distillation,we constructed a design database encompassing functional,environmental hazards,and process constraints.Virtual screening of previous design dataset revealed distinct trade-off trends between these design requirements.Based on the screening outcomes,an unconstrained generative model was developed,which covered a broader chemical space and demonstrated superior capabilities for structural interpolation and extrapolation.To further optimize molecular generation towards desired properties,a multi-objective latent diffusion method was applied,yielding 19 candidate molecules.Of these,7 were identified in PubChem as the most viable green solvent candidates,while the remaining 12 as potential novel candidates.Overall,this study effectively designed green solvent candidates for safer and more sustainable industrial production,setting a promising precedent for the development of environmentally friendly alternatives in other areas of chemical research.展开更多
The increasing frequency of extreme weather events raises the likelihood of forest wildfires.Therefore,establishing an effective fire prediction model is vital for protecting human life and property,and the environmen...The increasing frequency of extreme weather events raises the likelihood of forest wildfires.Therefore,establishing an effective fire prediction model is vital for protecting human life and property,and the environment.This study aims to build a prediction model to understand the spatial characteristics and piecewise effects of forest fire drivers.Using monthly grid data from 2006 to 2020,a modeling study analyzed fire occurrences during the September to April fire season in Fujian Province,China.We compared the fitting performance of the logistic regression model(LRM),the generalized additive logistic model(GALM),and the spatial generalized additive logistic model(SGALM).The results indicate that SGALMs had the best fitting results and the highest prediction accuracy.Meteorological factors significantly impacted forest fires in Fujian Province.Areas with high fire incidence were mainly concentrated in the northwest and southeast.SGALMs improved the fitting effect of fire prediction models by considering spatial effects and the flexible fitting ability of nonlinear interpretation.This model provides piecewise interpretations of forest wildfire occurrences,which can be valuable for relevant departments and will assist forest managers in refining prevention measures based on temporal and spatial differences.展开更多
The growth of Sakhalin fir(Abies sachalinen-sis)seedlings,an important forest tree species in northern Hokkaido,Japan,is significantly affected by competition from surrounding vegetation,especially evergreen dwarf bam...The growth of Sakhalin fir(Abies sachalinen-sis)seedlings,an important forest tree species in northern Hokkaido,Japan,is significantly affected by competition from surrounding vegetation,especially evergreen dwarf bamboo.In this study,we investigated the height and root collar diameter(RCD)growth of Sakhalin fir seedlings under various degrees of cover by deciduous vegetation and evergreen dwarf bamboo.Generalized additive models were used to quantify the effects of canopy cover and forest floor cover on the relative growth rates of these two parameters.The canopy cover of Sakhalin fir seedlings had a nonlin-ear negative effect on both the height growth of seedlings in the subsequent year and the RCD growth in the current year,given the general growth pattern in this species,where height growth ceases in early summer and RCD growth con-tinues until autumn.Height growth declined sharply after the canopy cover rate exceeded 50%,while RCD growth declined rapidly between 0 and 50%canopy cover rate.The forest floor cover had a greater negative impact on RCD growth than on height growth.These results suggested that Sakhalin fir seedlings respond to vegetative competition by prioritizing height growth for light acquisition at the expense of diameter growth and possibly root growth for below-ground competition.The cover of evergreen dwarf bamboo reduced the height growth of fir seedlings significantly more than the cover of deciduous vegetation.This difference is likely due to the timing of light availability.When competing with deciduous vegetation,Sakhalin fir seedlings exposed to light during the post-snow melt and early spring before the development of the deciduous vegetation canopy can photosynthesize more effectively,leading to greater height growth.The results of this study highlighted the importance of vegetation control considering the type of vegetation for successful Sakhalin fir reforestation.Adjusting the intensity and timing of weeding based on the presence and abundance of dwarf bamboo and other competing vegetation could potentially reduce weeding costs and increase biodiversity in reforested areas.展开更多
With the miniaturization of devices and the development of modern heating technologies,the generalization of heat conduction and thermoelastic coupling has become crucial,effectively emulating the thermodynamic behavi...With the miniaturization of devices and the development of modern heating technologies,the generalization of heat conduction and thermoelastic coupling has become crucial,effectively emulating the thermodynamic behavior of materials in ultrashort time scales.Theoretically,generalized heat conductive models are considered in this work.By analogy with mechanical viscoelastic models,this paper further enriches the heat conduction models and gives their one-dimensional physical expression.Numerically,the transient thermoelastic response of the slim strip material under thermal shock is investigated by applying the proposed models.First,the analytical solution in the Laplace domain is obtained by the Laplace transform.Then,the numerical results of the transient responses are obtained by the numerical inverse Laplace transform.Finally,the transient responses of different models are analyzed and compared,and the effects of material parameters are discussed.This work not only opens up new research perspectives on generalized heat conductive and thermoelastic coupling theories,but also is expected to be beneficial for the deeper understanding of the heat wave theory.展开更多
We study the thermodynamic properties of the classical one-dimensional generalized nonlinear Klein-Gordon lattice model(n≥2)by using the cluster variation method with linear response theory.The results of this method...We study the thermodynamic properties of the classical one-dimensional generalized nonlinear Klein-Gordon lattice model(n≥2)by using the cluster variation method with linear response theory.The results of this method are exact in the thermodynamic limit.We present the single-site reduced densityρ^((1))(z),averages such as(z^(2)),<|z^(n)|>,and<(z_(1)-z_(2))^(2)>,the specific heat C_(v),and the static correlation functions.We analyze the scaling behavior of these quantities and obtain the exact scaling powers at the low and high temperatures.Using these results,we gauge the accuracy of the projective truncation approximation for theφ^(4)lattice model.展开更多
In the assessment of car insurance claims,the claim rate for car insurance presents a highly skewed probability distribution,which is typically modeled using Tweedie distribution.The traditional approach to obtaining ...In the assessment of car insurance claims,the claim rate for car insurance presents a highly skewed probability distribution,which is typically modeled using Tweedie distribution.The traditional approach to obtaining the Tweedie regression model involves training on a centralized dataset,when the data is provided by multiple parties,training a privacy-preserving Tweedie regression model without exchanging raw data becomes a challenge.To address this issue,this study introduces a novel vertical federated learning-based Tweedie regression algorithm for multi-party auto insurance rate setting in data silos.The algorithm can keep sensitive data locally and uses privacy-preserving techniques to achieve intersection operations between the two parties holding the data.After determining which entities are shared,the participants train the model locally using the shared entity data to obtain the local generalized linear model intermediate parameters.The homomorphic encryption algorithms are introduced to interact with and update the model intermediate parameters to collaboratively complete the joint training of the car insurance rate-setting model.Performance tests on two publicly available datasets show that the proposed federated Tweedie regression algorithm can effectively generate Tweedie regression models that leverage the value of data fromboth partieswithout exchanging data.The assessment results of the scheme approach those of the Tweedie regressionmodel learned fromcentralized data,and outperformthe Tweedie regressionmodel learned independently by a single party.展开更多
Over the past decade,the presence of mistletoe(Viscum album ssp.austriacum)in Scots pine stands has increased in many European countries.Understanding the factors that influence the occurrence of mistletoe in stands i...Over the past decade,the presence of mistletoe(Viscum album ssp.austriacum)in Scots pine stands has increased in many European countries.Understanding the factors that influence the occurrence of mistletoe in stands is key to making appropriate forest management decisions to limit damage and prevent the spread of mistletoe in the future.Therefore,the main objective of this study was to determine the probability of mistletoe occurrence in Scots pine stands in relation to stand-related endogenous factors such as age,top height,and stand density,as well as topographic and edaphic factors.We used unmanned aerial vehicle(UAV)imagery from 2,247 stands to detect mistletoe in Scots pine stands,while majority stand and site characteristics were calculated from airborne laser scanning(ALS)data.Information on stand age and site type from the State Forest database were also used.We found that mistletoe infestation in Scots pine stands is influenced by stand and site characteristics.We documented that the densest,tallest,and oldest stands were more susceptible to mistletoe infestation.Site type and specific microsite conditions associated with topography were also important factors driving mistletoe occurrence.In addition,climatic water balance was a significant factor in increasing the probability of mistletoe occurrence,which is important in the context of predicted temperature increases associated with climate change.Our results are important for better understanding patterns of mistletoe infestation and ecosystem functioning under climate change.In an era of climate change and technological development,the use of remote sensing methods to determine the risk of mistletoe infestation can be a very useful tool for managing forest ecosystems to maintain forest sustainability and prevent forest disturbance.展开更多
The inflection point is an important feature of sigmoidal height-diameter(H-D)models.It is often cited as one of the properties favoring sigmoidal model forms.However,there are very few studies analyzing the inflectio...The inflection point is an important feature of sigmoidal height-diameter(H-D)models.It is often cited as one of the properties favoring sigmoidal model forms.However,there are very few studies analyzing the inflection points of H-D models.The goals of this study were to theoretically and empirically examine the behaviors of inflection points of six common H-D models with a regional dataset.The six models were the Wykoff(WYK),Schumacher(SCH),Curtis(CUR),HossfeldⅣ(HOS),von Bertalanffy-Richards(VBR),and Gompertz(GPZ)models.The models were first fitted in their base forms with tree species as random effects and were then expanded to include functional traits and spatial distribution.The distributions of the estimated inflection points were similar between the two-parameter models WYK,SCH,and CUR,but were different between the threeparameter models HOS,VBR,and GPZ.GPZ produced some of the largest inflection points.HOS and VBR produced concave H-D curves without inflection points for 12.7%and 39.7%of the tree species.Evergreen species or decreasing shade tolerance resulted in larger inflection points.The trends in the estimated inflection points of HOS and VBR were entirely opposite across the landscape.Furthermore,HOS could produce concave H-D curves for portions of the landscape.Based on the studied behaviors,the choice between two-parameter models may not matter.We recommend comparing seve ral three-parameter model forms for consistency in estimated inflection points before deciding on one.Believing sigmoidal models to have inflection points does not necessarily mean that they will produce fitted curves with one.Our study highlights the need to integrate analysis of inflection points into modeling H-D relationships.展开更多
Deep learning(DL)has proven to be important for computed tomography(CT)image denoising.However,such models are usually trained under supervision,requiring paired data that may be difficult to obtain in practice.Diffus...Deep learning(DL)has proven to be important for computed tomography(CT)image denoising.However,such models are usually trained under supervision,requiring paired data that may be difficult to obtain in practice.Diffusion models offer unsupervised means of solving a wide range of inverse problems via posterior sampling.In particular,using the estimated unconditional score function of the prior distribution,obtained via unsupervised learning,one can sample from the desired posterior via hijacking and regularization.However,due to the iterative solvers used,the number of function evaluations(NFE)required may be orders of magnitudes larger than for single-step samplers.In this paper,we present a novel image denoising technique for photon-counting CT by extending the unsupervised approach to inverse problem solving to the case of Poisson flow generative models(PFGM)++.By hijacking and regularizing the sampling process we obtain a single-step sampler,that is NFE=1.Our proposed method incorporates posterior sampling using diffusion models as a special case.We demonstrate that the added robustness afforded by the PFGM++framework yields significant performance gains.Our results indicate competitive performance compared to popular supervised,including state-of-the-art diffusion-style models with NFE=1(consistency models),unsupervised,and non-DL-based image denoising techniques,on clinical low-dose CT data and clinical images from a prototype photon-counting CT system developed by GE HealthCare.展开更多
Based on the theoretical expression of the three-dimension rheologic inclusion model, we analyze in detail the spatio-temporal changes on the ground of the bulk-strain produced by a spherical rheologic inclusion in a ...Based on the theoretical expression of the three-dimension rheologic inclusion model, we analyze in detail the spatio-temporal changes on the ground of the bulk-strain produced by a spherical rheologic inclusion in a semi-infinite rheologic medium. The results show that the spatio-temporal change of bulk-strain produced by the hard inclusion has three stages of different characteristics, which are similar to most of those geodetic deformation curves, but those by a soft inclusion do not. The α-stage is a long stage in which the precursors in both the near source region and the far field develop from the focal region to the periphery. The β-stage indicates a very rapid propagation of the precursors, so that they almost appear everywhere. During the γ-stage, the precursors in the far-field converge from the periphery, and the precursors in the near source region develop outwards. The theoretical results have been used to explain tentatively the stage characteristics of the spatio-temporal change of earthquake precursors.展开更多
As energy demands continue to rise in modern society,the development of high-performance lithium-ion batteries(LIBs)has become crucial.However,traditional research methods of material science face challenges such as l...As energy demands continue to rise in modern society,the development of high-performance lithium-ion batteries(LIBs)has become crucial.However,traditional research methods of material science face challenges such as lengthy timelines and complex processes.In recent years,the integration of machine learning(ML)in LIB materials,including electrolytes,solid-state electrolytes,and electrodes,has yielded remarkable achievements.This comprehensive review explores the latest applications of ML in predicting LIB material performance,covering the core principles and recent advancements in three key inverse material design strategies:high-throughput virtual screening,global optimization,and generative models.These strategies have played a pivotal role in fostering LIB material innovations.Meanwhile,the paper briefly discusses the challenges associated with applying ML to materials research and offers insights and directions for future research.展开更多
Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited ...Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.展开更多
The exponential growth of over-the-top(OTT)entertainment has fueled a surge in content consumption across diverse formats,especially in regional Indian languages.With the Indian film industry producing over 1500 films...The exponential growth of over-the-top(OTT)entertainment has fueled a surge in content consumption across diverse formats,especially in regional Indian languages.With the Indian film industry producing over 1500 films annually in more than 20 languages,personalized recommendations are essential to highlight relevant content.To overcome the limitations of traditional recommender systems-such as static latent vectors,poor handling of cold-start scenarios,and the absence of uncertainty modeling-we propose a deep Collaborative Neural Generative Embedding(C-NGE)model.C-NGE dynamically learns user and item representations by integrating rating information and metadata features in a unified neural framework.It uses metadata as sampled noise and applies the reparameterization trick to capture latent patterns better and support predictions for new users or items without retraining.We evaluate CNGE on the Indian Regional Movies(IRM)dataset,along with MovieLens 100 K and 1 M.Results show that our model consistently outperforms several existing methods,and its extensibility allows for incorporating additional signals like user reviews and multimodal data to enhance recommendation quality.展开更多
The rapid development of Artificial Intelligence(AI)has profoundly reshaped numerous scientific and technological domains,including cartography and geographic information science[1].AI techniques—particularly deep le...The rapid development of Artificial Intelligence(AI)has profoundly reshaped numerous scientific and technological domains,including cartography and geographic information science[1].AI techniques—particularly deep learning and generative models—have exhibited significant potential in automating diverse cartographic processes,including design,visualization,generation,and application.Despite these advancements,challenges remain concerning AI’s interpretability and transparency,which are fundamental to the usability of maps.展开更多
Electronic nose and thermal images are effective ways to diagnose the presence of gases in real-time realtime.Multimodal fusion of these modalities can result in the development of highly accurate diagnostic systems.T...Electronic nose and thermal images are effective ways to diagnose the presence of gases in real-time realtime.Multimodal fusion of these modalities can result in the development of highly accurate diagnostic systems.The low-cost thermal imaging software produces low-resolution thermal images in grayscale format,hence necessitating methods for improving the resolution and colorizing the images.The objective of this paper is to develop and train a super-resolution generative adversarial network for improving the resolution of the thermal images,followed by a sparse autoencoder for colorization of thermal images and amultimodal convolutional neural network for gas detection using electronic nose and thermal images.The dataset used comprises 6400 thermal images and electronic nose measurements for four classes.A multimodal Convolutional Neural Network(CNN)comprising an EfficientNetB2 pre-trainedmodel was developed using both early and late feature fusion.The Super Resolution Generative Adversarial Network(SRGAN)model was developed and trained on low and high-resolution thermal images.Asparse autoencoder was trained on the grayscale and colorized thermal images.The SRGAN was trained on lowand high-resolution thermal images,achieving a Structural Similarity Index(SSIM)of 90.28,a Peak Signal-to-Noise Ratio(PSNR)of 68.74,and a Mean Absolute Error(MAE)of 0.066.The autoencoder model produced an MAE of 0.035,a Mean Squared Error(MSE)of 0.006,and a Root Mean Squared Error(RMSE)of 0.0705.The multimodal CNN,trained on these images and electronic nose measurements using both early and late fusion techniques,achieved accuracies of 97.89% and 98.55%,respectively.Hence,the proposed framework can be of great aid for the integration with low-cost software to generate high quality thermal camera images and highly accurate detection of gases in real-time.展开更多
Structural optimization of lead compounds is a crucial step in drug discovery.One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption,distr...Structural optimization of lead compounds is a crucial step in drug discovery.One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties.One of the deep molecular generative model approaches preserves the scaffold while generating drug-like molecules,thereby accelerating the molecular optimization process.Deep molecular diffusion generative models simulate a gradual process that creates novel,chemically feasible molecules from noise.However,the existing models lack direct interatomic constraint features and struggle with capturing long-range dependencies in macromolecules,leading to challenges in modifying the scaffold-based molecular structures,and creates limitations in the stability and diversity of the generated molecules.To address these challenges,we propose a deep molecular diffusion generative model,the three-dimensional(3D)equivariant diffusion-driven molecular generation(3D-EDiffMG)model.The dual strong and weak atomic interaction force-based long-range dependency capturing equivariant encoder(dual-SWLEE)is introduced to encode both the bonding and non-bonding information based on strong and weak atomic interactions.Addi-tionally,a gate multilayer perceptron(gMLP)block with tiny attention is incorporated to explicitly model complex long-sequence feature interactions and long-range dependencies.The experimental results show that 3D-EDiffMG effectively generates unique,novel,stable,and diverse drug-like molecules,highlighting its potential for lead optimization and accelerating drug discovery.展开更多
Since its inception,the epsilon distribution has piqued the interest of statisticians.It has been successfully used to solve a variety of statistical problems.In this article,we propose to use the quadratic rank trans...Since its inception,the epsilon distribution has piqued the interest of statisticians.It has been successfully used to solve a variety of statistical problems.In this article,we propose to use the quadratic rank transmutation map mechanism to extend this distribution.This mechanism is not new;it was already used to improve the modeling capabilities of a number of existing distributions.For the original epsilon distribution,we expect the same benefits.As a result,we implement the transmuted epsilon distribution as a flexible three-parameter distribution with a bounded domain.We demonstrate its key features,focusing on the properties of its distributional mechanism and conducting quantile and moment analyses.Applications of the model are presented using two data sets.We also perform a regression analysis based on this distribution.展开更多
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 Key Project of International Cooperation of Qilu University of Technology(Grant No.:QLUTGJHZ2018008)Shandong Provincial Natural Science Foundation Committee,China(Grant No.:ZR2016HB54)Shandong Provincial Key Laboratory of Microbial Engineering(SME).
文摘AlphaPanda(AlphaFold2[1]inspired protein-specific antibody design in a diffusional manner)is an advanced algorithm for designing complementary determining regions(CDRs)of the antibody targeted the specific epitope,combining transformer[2]models,3DCNN[3],and diffusion[4]generative models.
文摘The growing demand for wireless connectivity has made massive multiple-input multiple-output(MIMO)a cornerstone of modern communication systems.To optimize network performance and resource allocation,an efficient and robust approach is joint device activity detection and channel estimation.In this paper,we present an approach utilizing score-based generative models to address the underdetermined nature of channel estimation,which is data-driven and well-suited for the complex and dynamic environment of massive MIMO systems.Our experimental results,based on a comprehensive dataset generated through Monte-Carlo sampling,demonstrate the high precision of our channel estimation approach,with errors reduced to as low as-45 d B,and exceptional accuracy in detecting active devices.
基金supported by Shanghai Science and Technology Commission Project(No.21DZ1201502)Shanghai Municipal Bureau of Ecology and Environment(Shanghai Environ-mental Science[2023]No.40)+1 种基金the Interdisciplinary Joint Research Project of Tongji University(No.2022-4-YB-12)Shanghai Science and Technology Commission Project(No.22DZ2200200).
文摘Over the past century,advancements in chemistry have significantly propelled human innovation,enhancing both industrial and consumer products.However,this rapid progression has resulted in chemical pollution increasingly surpassing planetary boundaries,as production and release rates have outpaced our monitoring capabilities.To catalyze more impactful efforts,this study transitions from traditional chemical assessment to inverse chemical design,introducing a generative graph latent diffusion model aimed at discovering safer alternatives.In a case study on the design of green solvents for cyclohexane/benzene extraction distillation,we constructed a design database encompassing functional,environmental hazards,and process constraints.Virtual screening of previous design dataset revealed distinct trade-off trends between these design requirements.Based on the screening outcomes,an unconstrained generative model was developed,which covered a broader chemical space and demonstrated superior capabilities for structural interpolation and extrapolation.To further optimize molecular generation towards desired properties,a multi-objective latent diffusion method was applied,yielding 19 candidate molecules.Of these,7 were identified in PubChem as the most viable green solvent candidates,while the remaining 12 as potential novel candidates.Overall,this study effectively designed green solvent candidates for safer and more sustainable industrial production,setting a promising precedent for the development of environmentally friendly alternatives in other areas of chemical research.
基金supported by the Fujian Provincial Science and Technology Program“University-Industry Cooperation Project”(2024Y4015)National Key R&D Plan of Strategic International Scientific and Technological Innovation Cooperation Project(2018YFE0207800).
文摘The increasing frequency of extreme weather events raises the likelihood of forest wildfires.Therefore,establishing an effective fire prediction model is vital for protecting human life and property,and the environment.This study aims to build a prediction model to understand the spatial characteristics and piecewise effects of forest fire drivers.Using monthly grid data from 2006 to 2020,a modeling study analyzed fire occurrences during the September to April fire season in Fujian Province,China.We compared the fitting performance of the logistic regression model(LRM),the generalized additive logistic model(GALM),and the spatial generalized additive logistic model(SGALM).The results indicate that SGALMs had the best fitting results and the highest prediction accuracy.Meteorological factors significantly impacted forest fires in Fujian Province.Areas with high fire incidence were mainly concentrated in the northwest and southeast.SGALMs improved the fitting effect of fire prediction models by considering spatial effects and the flexible fitting ability of nonlinear interpretation.This model provides piecewise interpretations of forest wildfire occurrences,which can be valuable for relevant departments and will assist forest managers in refining prevention measures based on temporal and spatial differences.
基金supported by the Ministry of Agriculture,Forestry,and Fisheries of Japan (25093 C)JSPS KAKENHI (JP23H02262)
文摘The growth of Sakhalin fir(Abies sachalinen-sis)seedlings,an important forest tree species in northern Hokkaido,Japan,is significantly affected by competition from surrounding vegetation,especially evergreen dwarf bamboo.In this study,we investigated the height and root collar diameter(RCD)growth of Sakhalin fir seedlings under various degrees of cover by deciduous vegetation and evergreen dwarf bamboo.Generalized additive models were used to quantify the effects of canopy cover and forest floor cover on the relative growth rates of these two parameters.The canopy cover of Sakhalin fir seedlings had a nonlin-ear negative effect on both the height growth of seedlings in the subsequent year and the RCD growth in the current year,given the general growth pattern in this species,where height growth ceases in early summer and RCD growth con-tinues until autumn.Height growth declined sharply after the canopy cover rate exceeded 50%,while RCD growth declined rapidly between 0 and 50%canopy cover rate.The forest floor cover had a greater negative impact on RCD growth than on height growth.These results suggested that Sakhalin fir seedlings respond to vegetative competition by prioritizing height growth for light acquisition at the expense of diameter growth and possibly root growth for below-ground competition.The cover of evergreen dwarf bamboo reduced the height growth of fir seedlings significantly more than the cover of deciduous vegetation.This difference is likely due to the timing of light availability.When competing with deciduous vegetation,Sakhalin fir seedlings exposed to light during the post-snow melt and early spring before the development of the deciduous vegetation canopy can photosynthesize more effectively,leading to greater height growth.The results of this study highlighted the importance of vegetation control considering the type of vegetation for successful Sakhalin fir reforestation.Adjusting the intensity and timing of weeding based on the presence and abundance of dwarf bamboo and other competing vegetation could potentially reduce weeding costs and increase biodiversity in reforested areas.
基金Project supported by the Guangdong Basic and Applied Basic Research Foundation of China(No.2023A1515012809)the Natural Science Foundation of Shaanxi Province of China(No.2023-JC-YB-073)the Fundamental Research Funds for the Central Universities of China(No.D5000230066)。
文摘With the miniaturization of devices and the development of modern heating technologies,the generalization of heat conduction and thermoelastic coupling has become crucial,effectively emulating the thermodynamic behavior of materials in ultrashort time scales.Theoretically,generalized heat conductive models are considered in this work.By analogy with mechanical viscoelastic models,this paper further enriches the heat conduction models and gives their one-dimensional physical expression.Numerically,the transient thermoelastic response of the slim strip material under thermal shock is investigated by applying the proposed models.First,the analytical solution in the Laplace domain is obtained by the Laplace transform.Then,the numerical results of the transient responses are obtained by the numerical inverse Laplace transform.Finally,the transient responses of different models are analyzed and compared,and the effects of material parameters are discussed.This work not only opens up new research perspectives on generalized heat conductive and thermoelastic coupling theories,but also is expected to be beneficial for the deeper understanding of the heat wave theory.
基金supported by the National Natural Science Foundation of China(Grant No.11974420).
文摘We study the thermodynamic properties of the classical one-dimensional generalized nonlinear Klein-Gordon lattice model(n≥2)by using the cluster variation method with linear response theory.The results of this method are exact in the thermodynamic limit.We present the single-site reduced densityρ^((1))(z),averages such as(z^(2)),<|z^(n)|>,and<(z_(1)-z_(2))^(2)>,the specific heat C_(v),and the static correlation functions.We analyze the scaling behavior of these quantities and obtain the exact scaling powers at the low and high temperatures.Using these results,we gauge the accuracy of the projective truncation approximation for theφ^(4)lattice model.
基金This research was funded by the National Natural Science Foundation of China(No.62272124)the National Key Research and Development Program of China(No.2022YFB2701401)+3 种基金Guizhou Province Science and Technology Plan Project(Grant Nos.Qiankehe Paltform Talent[2020]5017)The Research Project of Guizhou University for Talent Introduction(No.[2020]61)the Cultivation Project of Guizhou University(No.[2019]56)the Open Fund of Key Laboratory of Advanced Manufacturing Technology,Ministry of Education(GZUAMT2021KF[01]).
文摘In the assessment of car insurance claims,the claim rate for car insurance presents a highly skewed probability distribution,which is typically modeled using Tweedie distribution.The traditional approach to obtaining the Tweedie regression model involves training on a centralized dataset,when the data is provided by multiple parties,training a privacy-preserving Tweedie regression model without exchanging raw data becomes a challenge.To address this issue,this study introduces a novel vertical federated learning-based Tweedie regression algorithm for multi-party auto insurance rate setting in data silos.The algorithm can keep sensitive data locally and uses privacy-preserving techniques to achieve intersection operations between the two parties holding the data.After determining which entities are shared,the participants train the model locally using the shared entity data to obtain the local generalized linear model intermediate parameters.The homomorphic encryption algorithms are introduced to interact with and update the model intermediate parameters to collaboratively complete the joint training of the car insurance rate-setting model.Performance tests on two publicly available datasets show that the proposed federated Tweedie regression algorithm can effectively generate Tweedie regression models that leverage the value of data fromboth partieswithout exchanging data.The assessment results of the scheme approach those of the Tweedie regressionmodel learned fromcentralized data,and outperformthe Tweedie regressionmodel learned independently by a single party.
基金funded by National Science Centre,Poland under the project"Assessment of the impact of weather conditions on forest health status and forest disturbances at regional and national scale based on the integration of ground and space-based remote sensing datasets"(project no.2021/41/B/ST10/)Data collection and research was also supported by the project no.EZ.271.3.19.2021"Modele ryzyka zamierania drzewostanow glownych gatunkow lasotworczych Polski"funded by the General Directorate of State Forests in Poland。
文摘Over the past decade,the presence of mistletoe(Viscum album ssp.austriacum)in Scots pine stands has increased in many European countries.Understanding the factors that influence the occurrence of mistletoe in stands is key to making appropriate forest management decisions to limit damage and prevent the spread of mistletoe in the future.Therefore,the main objective of this study was to determine the probability of mistletoe occurrence in Scots pine stands in relation to stand-related endogenous factors such as age,top height,and stand density,as well as topographic and edaphic factors.We used unmanned aerial vehicle(UAV)imagery from 2,247 stands to detect mistletoe in Scots pine stands,while majority stand and site characteristics were calculated from airborne laser scanning(ALS)data.Information on stand age and site type from the State Forest database were also used.We found that mistletoe infestation in Scots pine stands is influenced by stand and site characteristics.We documented that the densest,tallest,and oldest stands were more susceptible to mistletoe infestation.Site type and specific microsite conditions associated with topography were also important factors driving mistletoe occurrence.In addition,climatic water balance was a significant factor in increasing the probability of mistletoe occurrence,which is important in the context of predicted temperature increases associated with climate change.Our results are important for better understanding patterns of mistletoe infestation and ecosystem functioning under climate change.In an era of climate change and technological development,the use of remote sensing methods to determine the risk of mistletoe infestation can be a very useful tool for managing forest ecosystems to maintain forest sustainability and prevent forest disturbance.
文摘The inflection point is an important feature of sigmoidal height-diameter(H-D)models.It is often cited as one of the properties favoring sigmoidal model forms.However,there are very few studies analyzing the inflection points of H-D models.The goals of this study were to theoretically and empirically examine the behaviors of inflection points of six common H-D models with a regional dataset.The six models were the Wykoff(WYK),Schumacher(SCH),Curtis(CUR),HossfeldⅣ(HOS),von Bertalanffy-Richards(VBR),and Gompertz(GPZ)models.The models were first fitted in their base forms with tree species as random effects and were then expanded to include functional traits and spatial distribution.The distributions of the estimated inflection points were similar between the two-parameter models WYK,SCH,and CUR,but were different between the threeparameter models HOS,VBR,and GPZ.GPZ produced some of the largest inflection points.HOS and VBR produced concave H-D curves without inflection points for 12.7%and 39.7%of the tree species.Evergreen species or decreasing shade tolerance resulted in larger inflection points.The trends in the estimated inflection points of HOS and VBR were entirely opposite across the landscape.Furthermore,HOS could produce concave H-D curves for portions of the landscape.Based on the studied behaviors,the choice between two-parameter models may not matter.We recommend comparing seve ral three-parameter model forms for consistency in estimated inflection points before deciding on one.Believing sigmoidal models to have inflection points does not necessarily mean that they will produce fitted curves with one.Our study highlights the need to integrate analysis of inflection points into modeling H-D relationships.
基金supported by MedTechLabs,GE HealthCare,the Swedish Research council,No.2021-05103the Göran Gustafsson foundation,No.2114.
文摘Deep learning(DL)has proven to be important for computed tomography(CT)image denoising.However,such models are usually trained under supervision,requiring paired data that may be difficult to obtain in practice.Diffusion models offer unsupervised means of solving a wide range of inverse problems via posterior sampling.In particular,using the estimated unconditional score function of the prior distribution,obtained via unsupervised learning,one can sample from the desired posterior via hijacking and regularization.However,due to the iterative solvers used,the number of function evaluations(NFE)required may be orders of magnitudes larger than for single-step samplers.In this paper,we present a novel image denoising technique for photon-counting CT by extending the unsupervised approach to inverse problem solving to the case of Poisson flow generative models(PFGM)++.By hijacking and regularizing the sampling process we obtain a single-step sampler,that is NFE=1.Our proposed method incorporates posterior sampling using diffusion models as a special case.We demonstrate that the added robustness afforded by the PFGM++framework yields significant performance gains.Our results indicate competitive performance compared to popular supervised,including state-of-the-art diffusion-style models with NFE=1(consistency models),unsupervised,and non-DL-based image denoising techniques,on clinical low-dose CT data and clinical images from a prototype photon-counting CT system developed by GE HealthCare.
文摘Based on the theoretical expression of the three-dimension rheologic inclusion model, we analyze in detail the spatio-temporal changes on the ground of the bulk-strain produced by a spherical rheologic inclusion in a semi-infinite rheologic medium. The results show that the spatio-temporal change of bulk-strain produced by the hard inclusion has three stages of different characteristics, which are similar to most of those geodetic deformation curves, but those by a soft inclusion do not. The α-stage is a long stage in which the precursors in both the near source region and the far field develop from the focal region to the periphery. The β-stage indicates a very rapid propagation of the precursors, so that they almost appear everywhere. During the γ-stage, the precursors in the far-field converge from the periphery, and the precursors in the near source region develop outwards. The theoretical results have been used to explain tentatively the stage characteristics of the spatio-temporal change of earthquake precursors.
基金supported by the National Natural Science Foundation of China(Grant Nos.22225801,W2441009,22408228)。
文摘As energy demands continue to rise in modern society,the development of high-performance lithium-ion batteries(LIBs)has become crucial.However,traditional research methods of material science face challenges such as lengthy timelines and complex processes.In recent years,the integration of machine learning(ML)in LIB materials,including electrolytes,solid-state electrolytes,and electrodes,has yielded remarkable achievements.This comprehensive review explores the latest applications of ML in predicting LIB material performance,covering the core principles and recent advancements in three key inverse material design strategies:high-throughput virtual screening,global optimization,and generative models.These strategies have played a pivotal role in fostering LIB material innovations.Meanwhile,the paper briefly discusses the challenges associated with applying ML to materials research and offers insights and directions for future research.
基金supported by the Yonsei University graduate school Department of Integrative Biotechnology.
文摘Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.
文摘The exponential growth of over-the-top(OTT)entertainment has fueled a surge in content consumption across diverse formats,especially in regional Indian languages.With the Indian film industry producing over 1500 films annually in more than 20 languages,personalized recommendations are essential to highlight relevant content.To overcome the limitations of traditional recommender systems-such as static latent vectors,poor handling of cold-start scenarios,and the absence of uncertainty modeling-we propose a deep Collaborative Neural Generative Embedding(C-NGE)model.C-NGE dynamically learns user and item representations by integrating rating information and metadata features in a unified neural framework.It uses metadata as sampled noise and applies the reparameterization trick to capture latent patterns better and support predictions for new users or items without retraining.We evaluate CNGE on the Indian Regional Movies(IRM)dataset,along with MovieLens 100 K and 1 M.Results show that our model consistently outperforms several existing methods,and its extensibility allows for incorporating additional signals like user reviews and multimodal data to enhance recommendation quality.
文摘The rapid development of Artificial Intelligence(AI)has profoundly reshaped numerous scientific and technological domains,including cartography and geographic information science[1].AI techniques—particularly deep learning and generative models—have exhibited significant potential in automating diverse cartographic processes,including design,visualization,generation,and application.Despite these advancements,challenges remain concerning AI’s interpretability and transparency,which are fundamental to the usability of maps.
基金funded by the Centre for Advanced Modelling and Geospatial Information Systems(CAMGIS),Faculty of Engineering and IT,University of Technology Sydneysupported by the Researchers Supporting Project,King Saud University,Riyadh,Saudi Arabia,under Project RSP2025 R14.
文摘Electronic nose and thermal images are effective ways to diagnose the presence of gases in real-time realtime.Multimodal fusion of these modalities can result in the development of highly accurate diagnostic systems.The low-cost thermal imaging software produces low-resolution thermal images in grayscale format,hence necessitating methods for improving the resolution and colorizing the images.The objective of this paper is to develop and train a super-resolution generative adversarial network for improving the resolution of the thermal images,followed by a sparse autoencoder for colorization of thermal images and amultimodal convolutional neural network for gas detection using electronic nose and thermal images.The dataset used comprises 6400 thermal images and electronic nose measurements for four classes.A multimodal Convolutional Neural Network(CNN)comprising an EfficientNetB2 pre-trainedmodel was developed using both early and late feature fusion.The Super Resolution Generative Adversarial Network(SRGAN)model was developed and trained on low and high-resolution thermal images.Asparse autoencoder was trained on the grayscale and colorized thermal images.The SRGAN was trained on lowand high-resolution thermal images,achieving a Structural Similarity Index(SSIM)of 90.28,a Peak Signal-to-Noise Ratio(PSNR)of 68.74,and a Mean Absolute Error(MAE)of 0.066.The autoencoder model produced an MAE of 0.035,a Mean Squared Error(MSE)of 0.006,and a Root Mean Squared Error(RMSE)of 0.0705.The multimodal CNN,trained on these images and electronic nose measurements using both early and late fusion techniques,achieved accuracies of 97.89% and 98.55%,respectively.Hence,the proposed framework can be of great aid for the integration with low-cost software to generate high quality thermal camera images and highly accurate detection of gases in real-time.
基金supported by the National Key R&D Program of China(Grant No.:2023YFF1205102)the National Natural Science Foundation of China(Grant Nos.:82273856,22077143,and 21977127)the Science Foundation of Guangzhou,China(No.:2Grant024A04J2172).
文摘Structural optimization of lead compounds is a crucial step in drug discovery.One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties.One of the deep molecular generative model approaches preserves the scaffold while generating drug-like molecules,thereby accelerating the molecular optimization process.Deep molecular diffusion generative models simulate a gradual process that creates novel,chemically feasible molecules from noise.However,the existing models lack direct interatomic constraint features and struggle with capturing long-range dependencies in macromolecules,leading to challenges in modifying the scaffold-based molecular structures,and creates limitations in the stability and diversity of the generated molecules.To address these challenges,we propose a deep molecular diffusion generative model,the three-dimensional(3D)equivariant diffusion-driven molecular generation(3D-EDiffMG)model.The dual strong and weak atomic interaction force-based long-range dependency capturing equivariant encoder(dual-SWLEE)is introduced to encode both the bonding and non-bonding information based on strong and weak atomic interactions.Addi-tionally,a gate multilayer perceptron(gMLP)block with tiny attention is incorporated to explicitly model complex long-sequence feature interactions and long-range dependencies.The experimental results show that 3D-EDiffMG effectively generates unique,novel,stable,and diverse drug-like molecules,highlighting its potential for lead optimization and accelerating drug discovery.
文摘Since its inception,the epsilon distribution has piqued the interest of statisticians.It has been successfully used to solve a variety of statistical problems.In this article,we propose to use the quadratic rank transmutation map mechanism to extend this distribution.This mechanism is not new;it was already used to improve the modeling capabilities of a number of existing distributions.For the original epsilon distribution,we expect the same benefits.As a result,we implement the transmuted epsilon distribution as a flexible three-parameter distribution with a bounded domain.We demonstrate its key features,focusing on the properties of its distributional mechanism and conducting quantile and moment analyses.Applications of the model are presented using two data sets.We also perform a regression analysis based on this distribution.
