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
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
Inverse design has long been an efficient and powerful design tool in the aircraft industry.In this paper,a novel inverse design method for supercritical airfoils is proposed based on generative models in deep learnin...Inverse design has long been an efficient and powerful design tool in the aircraft industry.In this paper,a novel inverse design method for supercritical airfoils is proposed based on generative models in deep learning.A Conditional Variational Auto Encoder(CVAE)and an integrated generative network CVAE-GAN that combines the CVAE with the Wasserstein Generative Adversarial Networks(WGAN),are conducted as generative models.They are used to generate target wall Mach distributions for the inverse design that matches specified features,such as locations of suction peak,shock and aft loading.Qualitative and quantitative results show that both adopted generative models can generate diverse and realistic wall Mach number distributions satisfying the given features.The CVAE-GAN model outperforms the CVAE model and achieves better reconstruction accuracies for all the samples in the dataset.Furthermore,a deep neural network for nonlinear mapping is adopted to obtain the airfoil shape corresponding to the target wall Mach number distribution.The performances of the designed deep neural network are fully demonstrated and a smoothness measurement is proposed to quantify small oscillations in the airfoil surface,proving the authenticity and accuracy of the generated airfoil shapes.展开更多
Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggab...Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggable chemical space. Here, deep learning-based molecule generative model, which is a recent technique in de novo molecule design, was applied to generate virtual libraries with NP-like properties. Results demonstrated that the model was effective in generating molecules that highly resemble NPs. Moreover, the model was also found to be capable of generating NP-like molecules that were also easy to synthesize, significantly increasing the practical value of the compound library.展开更多
With the rapid development of quantum devices across various platforms[1–4],reconstructing quantum many-body states from experimentally measured data posts a crucial challenge.Straightforward quantum state tomography...With the rapid development of quantum devices across various platforms[1–4],reconstructing quantum many-body states from experimentally measured data posts a crucial challenge.Straightforward quantum state tomography(QST)is only applicable for small systems[5],since the required classical computing resources,such as the number of measurements and the memory size,grow exponentially as the system size increases.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
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
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 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
The use of deep generative models(DGMs)such as variational autoencoders,autoregressive models,flow-based models,energy-based models,generative adversarial networks,and diffusion models has been advantageous in various...The use of deep generative models(DGMs)such as variational autoencoders,autoregressive models,flow-based models,energy-based models,generative adversarial networks,and diffusion models has been advantageous in various disciplines due to their high data generative skills.Using DGMs has become one of the most trending research topics in Artificial Intelligence in recent years.On the other hand,the research and development endeavors in the civil structural health monitoring(SHM)area have also been very progressive owing to the increasing use of Machine Learning techniques.As such,some of the DGMs have also been used in the civil SHM field lately.This short review communication paper aims to assist researchers in the civil SHM field in understanding the fundamentals of DGMs and,consequently,to help initiate their use for current and possible future engineering applications.On this basis,this study briefly introduces the concept and mechanism of different DGMs in a comparative fashion.While preparing this short review communication,it was observed that some DGMs had not been utilized or exploited fully in the SHM area.Accordingly,some representative studies presented in the civil SHM field that use DGMs are briefly overviewed.The study also presents a short comparative discussion on DGMs,their link to the SHM,and research directions.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
Recent advances in generative artiflcial intelligence(AI)technologies have been signiflcantly driven by models such as generative adversarial networks(GANs),variational autoencoders(VAEs),and denoising diffusion proba...Recent advances in generative artiflcial intelligence(AI)technologies have been signiflcantly driven by models such as generative adversarial networks(GANs),variational autoencoders(VAEs),and denoising diffusion probabilistic models(DDPMs).Although architects recognize the potential of generative AI in design,personal barriers often restrict their access to the latest technological developments,thereby causing the application of generative AI in architectural design to lag behind.Therefore,it is essential to comprehend the principles and advancements of generative AI models and analyze their relevance in architecture applications.This paper flrst provides an overview of generative AI technologies,with a focus on probabilistic diffusion models(DDPMs),3D generative models,and foundation models,highlighting their recent developments and main application scenarios.Then,the paper explains how the abovementioned models could be utilized in architecture.We subdivide the architectural design process into six steps and review related research projects in each step from 2020 to the present.Lastly,this paper discusses potential future directions for applying generative AI in the architectural design steps.This research can help architects quickly understand the development and latest progress of generative AI and contribute to the further development of intelligent architecture.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
Recently, generative adversarial networks(GANs)have become a research focus of artificial intelligence. Inspired by two-player zero-sum game, GANs comprise a generator and a discriminator, both trained under the adver...Recently, generative adversarial networks(GANs)have become a research focus of artificial intelligence. Inspired by two-player zero-sum game, GANs comprise a generator and a discriminator, both trained under the adversarial learning idea.The goal of GANs is to estimate the potential distribution of real data samples and generate new samples from that distribution.Since their initiation, GANs have been widely studied due to their enormous prospect for applications, including image and vision computing, speech and language processing, etc. In this review paper, we summarize the state of the art of GANs and look into the future. Firstly, we survey GANs' proposal background,theoretic and implementation models, and application fields.Then, we discuss GANs' advantages and disadvantages, and their development trends. In particular, we investigate the relation between GANs and parallel intelligence,with the conclusion that GANs have a great potential in parallel systems research in terms of virtual-real interaction and integration. Clearly, GANs can provide substantial algorithmic support for parallel intelligence.展开更多
Photonic inverse design concerns the problem of finding photonic structures with target optical properties.However,traditional methods based on optimization algorithms are time-consuming and computationally expensive....Photonic inverse design concerns the problem of finding photonic structures with target optical properties.However,traditional methods based on optimization algorithms are time-consuming and computationally expensive.Recently,deep learning-based approaches have been developed to tackle the problem of inverse design efficiently.Although most of these neural network models have demonstrated high accuracy in different inverse design problems,no previous study has examined the potential effects under given constraints in nanomanufacturing.Additionally,the relative strength of different deep learning-based inverse design approaches has not been fully investigated.Here,we benchmark three commonly used deep learning models in inverse design:Tandem networks,Variational Auto-Encoders,and Generative Adversarial Networks.We provide detailed comparisons in terms of their accuracy,diversity,and robustness.We find that tandem networks and Variational Auto-Encoders give the best accuracy,while Generative Adversarial Networks lead to the most diverse predictions.Our findings could serve as a guideline for researchers to select the model that can best suit their design criteria and fabrication considerations.In addition,our code and data are publicly available,which could be used for future inverse design model development and benchmarking.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
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
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 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.
基金co-supported by the National Key Project of China(No.GJXM92579)the National Natural Science Foundation of China(Nos.92052203,61903178 and61906081)。
文摘Inverse design has long been an efficient and powerful design tool in the aircraft industry.In this paper,a novel inverse design method for supercritical airfoils is proposed based on generative models in deep learning.A Conditional Variational Auto Encoder(CVAE)and an integrated generative network CVAE-GAN that combines the CVAE with the Wasserstein Generative Adversarial Networks(WGAN),are conducted as generative models.They are used to generate target wall Mach distributions for the inverse design that matches specified features,such as locations of suction peak,shock and aft loading.Qualitative and quantitative results show that both adopted generative models can generate diverse and realistic wall Mach number distributions satisfying the given features.The CVAE-GAN model outperforms the CVAE model and achieves better reconstruction accuracies for all the samples in the dataset.Furthermore,a deep neural network for nonlinear mapping is adopted to obtain the airfoil shape corresponding to the target wall Mach number distribution.The performances of the designed deep neural network are fully demonstrated and a smoothness measurement is proposed to quantify small oscillations in the airfoil surface,proving the authenticity and accuracy of the generated airfoil shapes.
基金The National Natural Science Foundation of China(Grant No.81573273,81673279,21572010 and 21772005)National Major Scientific and Technological Special Project for"Significant New Drugs Development"(Grant No.2018ZX09735001-003)
文摘Natural products（NPs） have long been recognized as a valuable resource for drug discovery, and bringing NP-related features to virtual libraries is believed to be an effective way to increase the coverage of druggable chemical space. Here, deep learning-based molecule generative model, which is a recent technique in de novo molecule design, was applied to generate virtual libraries with NP-like properties. Results demonstrated that the model was effective in generating molecules that highly resemble NPs. Moreover, the model was also found to be capable of generating NP-like molecules that were also easy to synthesize, significantly increasing the practical value of the compound library.
基金supported by the National Natural Science Foundation of China(11925404,92165209,92265210,92365301,T2225008,12075128,and 62173201)the Innovation Program for Quantum Science and Technology(2021ZD0300203,2021ZD0302203,and 2021ZD0300201)+1 种基金the National Key Research and Development Program of China(2017YFA0304303)the Tsinghua University Dushi Program,and the Shanghai Qi Zhi Institute Innovation Program(SQZ202318)。
文摘With the rapid development of quantum devices across various platforms[1–4],reconstructing quantum many-body states from experimentally measured data posts a crucial challenge.Straightforward quantum state tomography(QST)is only applicable for small systems[5],since the required classical computing resources,such as the number of measurements and the memory size,grow exponentially as the system size increases.
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.
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 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.
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the National Aeronautics and Space Administration(NASA)Award No.80NSSC20K0326 for the research activities and particularly for this paper。
文摘The use of deep generative models(DGMs)such as variational autoencoders,autoregressive models,flow-based models,energy-based models,generative adversarial networks,and diffusion models has been advantageous in various disciplines due to their high data generative skills.Using DGMs has become one of the most trending research topics in Artificial Intelligence in recent years.On the other hand,the research and development endeavors in the civil structural health monitoring(SHM)area have also been very progressive owing to the increasing use of Machine Learning techniques.As such,some of the DGMs have also been used in the civil SHM field lately.This short review communication paper aims to assist researchers in the civil SHM field in understanding the fundamentals of DGMs and,consequently,to help initiate their use for current and possible future engineering applications.On this basis,this study briefly introduces the concept and mechanism of different DGMs in a comparative fashion.While preparing this short review communication,it was observed that some DGMs had not been utilized or exploited fully in the SHM area.Accordingly,some representative studies presented in the civil SHM field that use DGMs are briefly overviewed.The study also presents a short comparative discussion on DGMs,their link to the SHM,and research directions.
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 the Innovative Research Group Project of the National Natural Science Foundation of China(Grant No.202401-202712)。
文摘Recent advances in generative artiflcial intelligence(AI)technologies have been signiflcantly driven by models such as generative adversarial networks(GANs),variational autoencoders(VAEs),and denoising diffusion probabilistic models(DDPMs).Although architects recognize the potential of generative AI in design,personal barriers often restrict their access to the latest technological developments,thereby causing the application of generative AI in architectural design to lag behind.Therefore,it is essential to comprehend the principles and advancements of generative AI models and analyze their relevance in architecture applications.This paper flrst provides an overview of generative AI technologies,with a focus on probabilistic diffusion models(DDPMs),3D generative models,and foundation models,highlighting their recent developments and main application scenarios.Then,the paper explains how the abovementioned models could be utilized in architecture.We subdivide the architectural design process into six steps and review related research projects in each step from 2020 to the present.Lastly,this paper discusses potential future directions for applying generative AI in the architectural design steps.This research can help architects quickly understand the development and latest progress of generative AI and contribute to the further development of intelligent architecture.
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 Natural Science Foundation of China(61533019,71232006,91520301)
文摘Recently, generative adversarial networks(GANs)have become a research focus of artificial intelligence. Inspired by two-player zero-sum game, GANs comprise a generator and a discriminator, both trained under the adversarial learning idea.The goal of GANs is to estimate the potential distribution of real data samples and generate new samples from that distribution.Since their initiation, GANs have been widely studied due to their enormous prospect for applications, including image and vision computing, speech and language processing, etc. In this review paper, we summarize the state of the art of GANs and look into the future. Firstly, we survey GANs' proposal background,theoretic and implementation models, and application fields.Then, we discuss GANs' advantages and disadvantages, and their development trends. In particular, we investigate the relation between GANs and parallel intelligence,with the conclusion that GANs have a great potential in parallel systems research in terms of virtual-real interaction and integration. Clearly, GANs can provide substantial algorithmic support for parallel intelligence.
文摘Photonic inverse design concerns the problem of finding photonic structures with target optical properties.However,traditional methods based on optimization algorithms are time-consuming and computationally expensive.Recently,deep learning-based approaches have been developed to tackle the problem of inverse design efficiently.Although most of these neural network models have demonstrated high accuracy in different inverse design problems,no previous study has examined the potential effects under given constraints in nanomanufacturing.Additionally,the relative strength of different deep learning-based inverse design approaches has not been fully investigated.Here,we benchmark three commonly used deep learning models in inverse design:Tandem networks,Variational Auto-Encoders,and Generative Adversarial Networks.We provide detailed comparisons in terms of their accuracy,diversity,and robustness.We find that tandem networks and Variational Auto-Encoders give the best accuracy,while Generative Adversarial Networks lead to the most diverse predictions.Our findings could serve as a guideline for researchers to select the model that can best suit their design criteria and fabrication considerations.In addition,our code and data are publicly available,which could be used for future inverse design model development and benchmarking.
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 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.
