0 Introduction It is well known that there axe a great number of interesting results in Fourier analysis established by assuming monotonicity of coefficients, and many of them have been generalized by loosing the cond...0 Introduction It is well known that there axe a great number of interesting results in Fourier analysis established by assuming monotonicity of coefficients, and many of them have been generalized by loosing the condition to quasi-monotonicity, O-regularly varying quasi-monotonicity, etc..展开更多
With the aid of Lenard recursion equations, an integrable hierarchy of nonlinear evolution equations associated with a 2 × 2 matrix spectral problem is proposed, in which the first nontrivial member in the positi...With the aid of Lenard recursion equations, an integrable hierarchy of nonlinear evolution equations associated with a 2 × 2 matrix spectral problem is proposed, in which the first nontrivial member in the positive flows can be reduced to a new generalization of the Wadati–Konno–Ichikawa(WKI) equation. Further, a new generalization of the Fokas–Lenells(FL) equation is derived from the negative flows. Resorting to these two Lax pairs and Riccati-type equations, the infinite conservation laws of these two corresponding equations are obtained.展开更多
For denote the Lebesgue space for and the Hardy space for p <1 In this paper, the authors study mapping properties of bilinear operators given by finite sums of the products of the standard fractional integrals or ...For denote the Lebesgue space for and the Hardy space for p <1 In this paper, the authors study mapping properties of bilinear operators given by finite sums of the products of the standard fractional integrals or the standard fractional integral with the Calderon-Zygmund operator. The authors prove that such mapping properties hold if and only if these operators satisfy certain cancellation conditions.展开更多
The following theorem is proved Theorem 1.Let q be a polynomial of degree n(qP_n)with n distinct zeroes lying in the interval[-1,1] and △'_q={-1}∪{τ_i:q'(τ_i)=0,i=1,n-1}∪{1}. If polynomial pP_n satisfies ...The following theorem is proved Theorem 1.Let q be a polynomial of degree n(qP_n)with n distinct zeroes lying in the interval[-1,1] and △'_q={-1}∪{τ_i:q'(τ_i)=0,i=1,n-1}∪{1}. If polynomial pP_n satisfies the inequality then for each k=1,n and any x[-1,1]its k-th derivative satisfies the inequality 丨p^(k)(x)丨≤max{丨q^((k))(x)丨,丨1/k(x^2-1)q^(k+1)(x)+xq^((k))(x)丨}. This estimate leads to the Markov inequality for the higher order derivatives of polynomials if we set q=T_n,where Tn is Chebyshev polynomial least deviated from zero. Some other results are established which gives evidence to the conjecture that under the conditions of Theorem 1 the inequality ‖p^((k))‖≤‖q^(k)‖holds.展开更多
The purpose of this paper is to define the generalized Euler numbers and the generalized Euler numbers of higher order, their recursion formula and some properties were established, accordingly Euler numbers and Euler...The purpose of this paper is to define the generalized Euler numbers and the generalized Euler numbers of higher order, their recursion formula and some properties were established, accordingly Euler numbers and Euler numbers of higher order were extended.展开更多
In this paper we develop the Banach contraction principle and Kannan fixed point theorem on generalized cone metric spaces. We prove a version of Suzuki and Kannan type generalizations of fixed point theorems in gener...In this paper we develop the Banach contraction principle and Kannan fixed point theorem on generalized cone metric spaces. We prove a version of Suzuki and Kannan type generalizations of fixed point theorems in generalized cone metric spaces.展开更多
The purpose of this paper is to introduce the concept of generalized KKM mapping and to obtain some general version of the famous KKM theorem and Ky Fan's minimax inequality. As applications, we utilize the result...The purpose of this paper is to introduce the concept of generalized KKM mapping and to obtain some general version of the famous KKM theorem and Ky Fan's minimax inequality. As applications, we utilize the results presented in this paper to study the saddle . point problem and the existence problem of solutions for a class of quasi-variational inequalities. The results obtained in this paper extend and improve some recent results of[1-6]展开更多
The purpose of this article is to provide the inversion relationships between the reciprocal sum S（1, 2,…, m） and the alternating sum T（1, 2,…, m） for generalized Lucas numbers which generalizes the Melham＇s re...The purpose of this article is to provide the inversion relationships between the reciprocal sum S（1, 2,…, m） and the alternating sum T（1, 2,…, m） for generalized Lucas numbers which generalizes the Melham＇s results.展开更多
In this paper, a conjecture put forward by G. D. Anderson, S.-L. Qiu and M. K. Vamanamurthy in 1995 and concerning elliptic integrals is proved to be true, and some monotoneity and onvexity properties of certain combi...In this paper, a conjecture put forward by G. D. Anderson, S.-L. Qiu and M. K. Vamanamurthy in 1995 and concerning elliptic integrals is proved to be true, and some monotoneity and onvexity properties of certain combinations of generalized elliptic integrals are obtained.展开更多
Large language models(LLMs)have undergone significant expansion and have been increasingly integrated across various domains.Notably,in the realm of robot task planning,LLMs harness their advanced reasoning and langua...Large language models(LLMs)have undergone significant expansion and have been increasingly integrated across various domains.Notably,in the realm of robot task planning,LLMs harness their advanced reasoning and language comprehension capabilities to formulate precise and efficient action plans based on natural language instructions.However,for embodied tasks,where robots interact with complex environments,textonly LLMs often face challenges due to a lack of compatibility with robotic visual perception.This study provides a comprehensive overview of the emerging integration of LLMs and multimodal LLMs into various robotic tasks.Additionally,we propose a framework that utilizes multimodal GPT-4V to enhance embodied task planning through the combination of natural language instructions and robot visual perceptions.Our results,based on diverse datasets,indicate that GPT-4V effectively enhances robot performance in embodied tasks.This extensive survey and evaluation of LLMs and multimodal LLMs across a variety of robotic tasks enriches the understanding of LLM-centric embodied intelligence and provides forward-looking insights towards bridging the gap in Human-Robot-Environment interaction.展开更多
We establish some new n-independent-variable discrete inequalities which are analo- gous to some Langenhop-Gollwitzer type integral inequalities obtained by the present author in J. Math.Anal.Appl.,109(1985),171-181.A...We establish some new n-independent-variable discrete inequalities which are analo- gous to some Langenhop-Gollwitzer type integral inequalities obtained by the present author in J. Math.Anal.Appl.,109(1985),171-181.An application to hyperbolic summary-difference equations in n variables is also sketched.展开更多
The generalized rheological tests on sandstone were conducted under both dynamic stress and seepage fields.The results demonstrate that the rheological strain of the specimen under increased stress conditions is great...The generalized rheological tests on sandstone were conducted under both dynamic stress and seepage fields.The results demonstrate that the rheological strain of the specimen under increased stress conditions is greater than that under creep conditions,indicating that the dynamic stress field significantly influences the rheological behaviours of sandstone.Following the rheological tests,the number of small pores in the sandstone decreased,while the number of medium-sized pores increased,forming new seepage channels.The high initial rheological stress accelerated fracture compression and the closure of seepage channels,resulting in reduction in the permeability of sandstone.Based on the principles of generalized rheology and the experimental findings,a novel rock rheological constitutive model incorporating both the dynamic stress field and seepage properties has been developed.Numerical simulations of surrounding rock deformation in geotechnical engineering were carried out using a secondary development version of this model,which confirmed the applicability of the generalized rheological numerical simulation method.These results provide theoretical support for the long-term stability evaluation of engineering rock masses and for predicting the deformation of surrounding rock.展开更多
As the penetration rate of distributed energy increases,the transient power angle stability problem of the virtual synchronous generator(VSG)has gradually become prominent.In view of the situation that the grid impeda...As the penetration rate of distributed energy increases,the transient power angle stability problem of the virtual synchronous generator(VSG)has gradually become prominent.In view of the situation that the grid impedance ratio(R/X)is high and affects the transient power angle stability of VSG,this paper proposes a VSG transient power angle stability control strategy based on the combination of frequency difference feedback and virtual impedance.To improve the transient power angle stability of the VSG,a virtual impedance is adopted in the voltage loop to adjust the impedance ratio R/X;and the PI control feedback of the VSG frequency difference is introduced in the reactive powervoltage link of theVSGto enhance the damping effect.Thesecond-orderVSGdynamic nonlinearmodel considering the reactive power-voltage loop is established and the influence of different proportional integral(PI)control parameters on the system balance stability is analyzed.Moreover,the impact of the impedance ratio R/X on the transient power angle stability is presented using the equal area criterion.In the simulations,during the voltage dips with the reduction of R/X from 1.6 to 0.8,Δδ_(1)is reduced from 0.194 rad to 0.072 rad,Δf_(1)is reduced from 0.170 to 0.093 Hz,which shows better transient power angle stability.Simulation results verify that compared with traditional VSG,the proposedmethod can effectively improve the transient power angle stability of the system.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
Since the release of ChatGPT in late 2022,Generative Artificial Intelligence(GAI)has gained widespread attention because of its impressive capabilities in language comprehension,reasoning,and generation.GAI has been s...Since the release of ChatGPT in late 2022,Generative Artificial Intelligence(GAI)has gained widespread attention because of its impressive capabilities in language comprehension,reasoning,and generation.GAI has been successfully applied across various aspects(e.g.,creative writing,code generation,translation,and information retrieval).In cartography and GIS,researchers have employed GAI to handle some specific tasks,such as map generation,geographic question answering,and spatiotemporal data analysis,yielding a series of remarkable results.Although GAI-based techniques are developing rapidly,literature reviews of their applications in cartography and GIS remain relatively limited.This paper reviews recent GAI-related research in cartography and GIS,focusing on three aspects:①map generation,②geographical analysis,and③evaluation of GAI’s spatial cognition abilities.In addition,the paper analyzes current challenges and proposes future research directions.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
Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)mutations are influenced by random and uncontrollable factors,and the risk of the next widespread epidemic remains.Dual-target drugs that synergistically act ...Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)mutations are influenced by random and uncontrollable factors,and the risk of the next widespread epidemic remains.Dual-target drugs that synergistically act on two targets exhibit strong therapeutic effects and advantages against mutations.In this study,a novel computational workflow was developed to design dual-target SARS-CoV-2 candidate inhibitors with the Envelope protein and Main protease selected as the two target proteins.The drug-like molecules of our self-constructed 3D scaffold database were used as high-throughput molecular docking probes for feature extraction of two target protein pockets.A multi-layer perceptron(MLP)was employed to embed the binding affinities into a latent space as conditional vectors to control conditional distribution.Utilizing a conditional generative neural network,cG-SchNet,with 3D Euclidean group(E3)symmetries,the conditional probability distributions of molecular 3D structures were acquired and a set of novel SARS-CoV-2 dual-target candidate inhibitors were generated.The 1D probability,2D joint probability,and 2D cumulative probability distribution results indicate that the generated sets are significantly enhanced compared to the training set in the high binding affinity area.Among the 201 generated molecules,42 molecules exhibited a sum binding affinity exceeding 17.0 kcal/mol while 9 of them having a sum binding affinity exceeding 19.0 kcal/mol,demonstrating structure diversity along with strong dual-target affinities,good absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties,and ease of synthesis.Dual-target drugs are rare and difficult to find,and our“high-throughput docking-multi-conditional generation”workflow offers a wide range of options for designing or optimizing potent dual-target SARS-CoV-2 inhibitors.展开更多
Neuroinflammation is associated with Parkinson’s disease:Reactive gliosis and neuroinflammation are hallmarks of Parkinson’s disease(PD),a multisystem neurodegenerative disorder characterized by a progressive loss o...Neuroinflammation is associated with Parkinson’s disease:Reactive gliosis and neuroinflammation are hallmarks of Parkinson’s disease(PD),a multisystem neurodegenerative disorder characterized by a progressive loss of dopaminergic neurons.Neuroinflammation has long been considered a mere consequence of neuronal loss,but whether it promotes PD or is a key player in disease progression remains to be determined.Human leukocyte antigen.展开更多
In the scenario of a steam generator tube rupture accident in a lead-cooled fast reactor,secondary circuit subcooled water under high pressure is injected into an ordinary-pressure primary vessel,where a molten lead-b...In the scenario of a steam generator tube rupture accident in a lead-cooled fast reactor,secondary circuit subcooled water under high pressure is injected into an ordinary-pressure primary vessel,where a molten lead-based alloy(typically pure lead or lead-bismuth eutectic(LBE))is used as the coolant.To clarify the pressure build-up characteristics under water-jet injection,this study conducted several experiments by injecting pressurized water into a molten LBE pool at Sun Yat-sen University.To obtain a further understanding,several new experimental parameters were adopted,including the melt temperature,water subcooling,injection pressure,injection duration,and nozzle diameter.Through detailed analyses,it was found that the pressure and temperature during the water-melt interaction exhibited a consistent variation trend with our previous water-droplet injection mode LBE experiment.Similarly,the existence of a steam explosion was confirmed,which typically results in a much stronger pressure build-up.For the non-explosion cases,increasing the injection pressure,melt-pool temperature,nozzle diameter,and water subcooling promoted pressure build-up in the melt pool.However,a limited enhancement effect was observed when increasing the injection duration,which may be owing to the continually rising pressure in the interaction vessel or the isolation effect of the generated steam cavity.Regardless of whether a steam explosion occurred,the calculated mechanical and kinetic energy conversion efficiencies of the melt were relatively small(not exceeding 4.1%and 0.7%,respectively).Moreover,the range of the conversion efficiency was similar to that of previous water-droplet experiments,although the upper limit of the jet mode was slightly lower.展开更多
Stock price prediction is a typical complex time series prediction problem characterized by dynamics,nonlinearity,and complexity.This paper introduces a generative adversarial network model that incorporates an attent...Stock price prediction is a typical complex time series prediction problem characterized by dynamics,nonlinearity,and complexity.This paper introduces a generative adversarial network model that incorporates an attention mechanism(GAN-LSTM-Attention)to improve the accuracy of stock price prediction.Firstly,the generator of this model combines the Long and Short-Term Memory Network(LSTM),the Attention Mechanism and,the Fully-Connected Layer,focusing on generating the predicted stock price.The discriminator combines the Convolutional Neural Network(CNN)and the Fully-Connected Layer to discriminate between real stock prices and generated stock prices.Secondly,to evaluate the practical application ability and generalization ability of the GAN-LSTM-Attention model,four representative stocks in the United States of America(USA)stock market,namely,Standard&Poor’s 500 Index stock,Apple Incorporatedstock,AdvancedMicroDevices Incorporatedstock,and Google Incorporated stock were selected for prediction experiments,and the prediction performance was comprehensively evaluated by using the three evaluation metrics,namely,mean absolute error(MAE),root mean square error(RMSE),and coefficient of determination(R2).Finally,the specific effects of the attention mechanism,convolutional layer,and fully-connected layer on the prediction performance of the model are systematically analyzed through ablation study.The results of experiment show that the GAN-LSTM-Attention model exhibits excellent performance and robustness in stock price prediction.展开更多
基金Supported in part by Natural Science Foundation of China(No.10471130)
文摘0 Introduction It is well known that there axe a great number of interesting results in Fourier analysis established by assuming monotonicity of coefficients, and many of them have been generalized by loosing the condition to quasi-monotonicity, O-regularly varying quasi-monotonicity, etc..
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11971441,11871440,and 11931017)Key Scientific Research Projects of Colleges and Universities in Henan Province,China(Grant No.20A110006).
文摘With the aid of Lenard recursion equations, an integrable hierarchy of nonlinear evolution equations associated with a 2 × 2 matrix spectral problem is proposed, in which the first nontrivial member in the positive flows can be reduced to a new generalization of the Wadati–Konno–Ichikawa(WKI) equation. Further, a new generalization of the Fokas–Lenells(FL) equation is derived from the negative flows. Resorting to these two Lax pairs and Riccati-type equations, the infinite conservation laws of these two corresponding equations are obtained.
基金Supported by the NNSF and the National Education Comittee of China
文摘For denote the Lebesgue space for and the Hardy space for p <1 In this paper, the authors study mapping properties of bilinear operators given by finite sums of the products of the standard fractional integrals or the standard fractional integral with the Calderon-Zygmund operator. The authors prove that such mapping properties hold if and only if these operators satisfy certain cancellation conditions.
文摘The following theorem is proved Theorem 1.Let q be a polynomial of degree n(qP_n)with n distinct zeroes lying in the interval[-1,1] and △'_q={-1}∪{τ_i:q'(τ_i)=0,i=1,n-1}∪{1}. If polynomial pP_n satisfies the inequality then for each k=1,n and any x[-1,1]its k-th derivative satisfies the inequality 丨p^(k)(x)丨≤max{丨q^((k))(x)丨,丨1/k(x^2-1)q^(k+1)(x)+xq^((k))(x)丨}. This estimate leads to the Markov inequality for the higher order derivatives of polynomials if we set q=T_n,where Tn is Chebyshev polynomial least deviated from zero. Some other results are established which gives evidence to the conjecture that under the conditions of Theorem 1 the inequality ‖p^((k))‖≤‖q^(k)‖holds.
基金Supported by the NNSF of China(10001016) SF for the Prominent Youth of Henan Province
文摘The purpose of this paper is to define the generalized Euler numbers and the generalized Euler numbers of higher order, their recursion formula and some properties were established, accordingly Euler numbers and Euler numbers of higher order were extended.
文摘In this paper we develop the Banach contraction principle and Kannan fixed point theorem on generalized cone metric spaces. We prove a version of Suzuki and Kannan type generalizations of fixed point theorems in generalized cone metric spaces.
文摘The purpose of this paper is to introduce the concept of generalized KKM mapping and to obtain some general version of the famous KKM theorem and Ky Fan's minimax inequality. As applications, we utilize the results presented in this paper to study the saddle . point problem and the existence problem of solutions for a class of quasi-variational inequalities. The results obtained in this paper extend and improve some recent results of[1-6]
基金Supported by the Natural Science Foundation of the Education Department of Henan Province(2003110009)
文摘The purpose of this article is to provide the inversion relationships between the reciprocal sum S（1, 2,…, m） and the alternating sum T（1, 2,…, m） for generalized Lucas numbers which generalizes the Melham＇s results.
文摘In this paper, a conjecture put forward by G. D. Anderson, S.-L. Qiu and M. K. Vamanamurthy in 1995 and concerning elliptic integrals is proved to be true, and some monotoneity and onvexity properties of certain combinations of generalized elliptic integrals are obtained.
基金supported by National Natural Science Foundation of China(62376219 and 62006194)Foundational Research Project in Specialized Discipline(Grant No.G2024WD0146)Faculty Construction Project(Grant No.24GH0201148).
文摘Large language models(LLMs)have undergone significant expansion and have been increasingly integrated across various domains.Notably,in the realm of robot task planning,LLMs harness their advanced reasoning and language comprehension capabilities to formulate precise and efficient action plans based on natural language instructions.However,for embodied tasks,where robots interact with complex environments,textonly LLMs often face challenges due to a lack of compatibility with robotic visual perception.This study provides a comprehensive overview of the emerging integration of LLMs and multimodal LLMs into various robotic tasks.Additionally,we propose a framework that utilizes multimodal GPT-4V to enhance embodied task planning through the combination of natural language instructions and robot visual perceptions.Our results,based on diverse datasets,indicate that GPT-4V effectively enhances robot performance in embodied tasks.This extensive survey and evaluation of LLMs and multimodal LLMs across a variety of robotic tasks enriches the understanding of LLM-centric embodied intelligence and provides forward-looking insights towards bridging the gap in Human-Robot-Environment interaction.
文摘We establish some new n-independent-variable discrete inequalities which are analo- gous to some Langenhop-Gollwitzer type integral inequalities obtained by the present author in J. Math.Anal.Appl.,109(1985),171-181.An application to hyperbolic summary-difference equations in n variables is also sketched.
基金supported and financed by Scientific Research Foundation for High-level Talents of Anhui University of Science and Technology (No.2024yjrc96)Anhui Provincial University Excellent Research and Innovation Team Support Project (No.2022AH010053)+2 种基金National Key Research and Development Program of China (Nos.2023YFC2907602 and 2022YFF1303302)Anhui Provincial Major Science and Technology Project (No.202203a07020011)Open Foundation of Joint National-Local Engineering Research Centre for Safe and Precise Coal Mining (No.EC2023020)。
文摘The generalized rheological tests on sandstone were conducted under both dynamic stress and seepage fields.The results demonstrate that the rheological strain of the specimen under increased stress conditions is greater than that under creep conditions,indicating that the dynamic stress field significantly influences the rheological behaviours of sandstone.Following the rheological tests,the number of small pores in the sandstone decreased,while the number of medium-sized pores increased,forming new seepage channels.The high initial rheological stress accelerated fracture compression and the closure of seepage channels,resulting in reduction in the permeability of sandstone.Based on the principles of generalized rheology and the experimental findings,a novel rock rheological constitutive model incorporating both the dynamic stress field and seepage properties has been developed.Numerical simulations of surrounding rock deformation in geotechnical engineering were carried out using a secondary development version of this model,which confirmed the applicability of the generalized rheological numerical simulation method.These results provide theoretical support for the long-term stability evaluation of engineering rock masses and for predicting the deformation of surrounding rock.
基金supported by theMajor Science and Technology Projects of China Southern Power Grid(Grant number CGYKJXM20210328).
文摘As the penetration rate of distributed energy increases,the transient power angle stability problem of the virtual synchronous generator(VSG)has gradually become prominent.In view of the situation that the grid impedance ratio(R/X)is high and affects the transient power angle stability of VSG,this paper proposes a VSG transient power angle stability control strategy based on the combination of frequency difference feedback and virtual impedance.To improve the transient power angle stability of the VSG,a virtual impedance is adopted in the voltage loop to adjust the impedance ratio R/X;and the PI control feedback of the VSG frequency difference is introduced in the reactive powervoltage link of theVSGto enhance the damping effect.Thesecond-orderVSGdynamic nonlinearmodel considering the reactive power-voltage loop is established and the influence of different proportional integral(PI)control parameters on the system balance stability is analyzed.Moreover,the impact of the impedance ratio R/X on the transient power angle stability is presented using the equal area criterion.In the simulations,during the voltage dips with the reduction of R/X from 1.6 to 0.8,Δδ_(1)is reduced from 0.194 rad to 0.072 rad,Δf_(1)is reduced from 0.170 to 0.093 Hz,which shows better transient power angle stability.Simulation results verify that compared with traditional VSG,the proposedmethod can effectively improve the transient power angle stability of the system.
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.
基金National Natural Science Foundation of China(Nos.4210144242394063).
文摘Since the release of ChatGPT in late 2022,Generative Artificial Intelligence(GAI)has gained widespread attention because of its impressive capabilities in language comprehension,reasoning,and generation.GAI has been successfully applied across various aspects(e.g.,creative writing,code generation,translation,and information retrieval).In cartography and GIS,researchers have employed GAI to handle some specific tasks,such as map generation,geographic question answering,and spatiotemporal data analysis,yielding a series of remarkable results.Although GAI-based techniques are developing rapidly,literature reviews of their applications in cartography and GIS remain relatively limited.This paper reviews recent GAI-related research in cartography and GIS,focusing on three aspects:①map generation,②geographical analysis,and③evaluation of GAI’s spatial cognition abilities.In addition,the paper analyzes current challenges and proposes future research directions.
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 Interdisciplinary Innova-tion Project of“Bioarchaeology Laboratory”of Jilin University,China,and“MedicineþX”Interdisciplinary Innovation Team of Norman Bethune Health Science Center of Jilin University,China(Grant No.:2022JBGS05).
文摘Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)mutations are influenced by random and uncontrollable factors,and the risk of the next widespread epidemic remains.Dual-target drugs that synergistically act on two targets exhibit strong therapeutic effects and advantages against mutations.In this study,a novel computational workflow was developed to design dual-target SARS-CoV-2 candidate inhibitors with the Envelope protein and Main protease selected as the two target proteins.The drug-like molecules of our self-constructed 3D scaffold database were used as high-throughput molecular docking probes for feature extraction of two target protein pockets.A multi-layer perceptron(MLP)was employed to embed the binding affinities into a latent space as conditional vectors to control conditional distribution.Utilizing a conditional generative neural network,cG-SchNet,with 3D Euclidean group(E3)symmetries,the conditional probability distributions of molecular 3D structures were acquired and a set of novel SARS-CoV-2 dual-target candidate inhibitors were generated.The 1D probability,2D joint probability,and 2D cumulative probability distribution results indicate that the generated sets are significantly enhanced compared to the training set in the high binding affinity area.Among the 201 generated molecules,42 molecules exhibited a sum binding affinity exceeding 17.0 kcal/mol while 9 of them having a sum binding affinity exceeding 19.0 kcal/mol,demonstrating structure diversity along with strong dual-target affinities,good absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties,and ease of synthesis.Dual-target drugs are rare and difficult to find,and our“high-throughput docking-multi-conditional generation”workflow offers a wide range of options for designing or optimizing potent dual-target SARS-CoV-2 inhibitors.
基金supported by the Spanish Government(ISCIII-FEDER)PI20/01063by Navarra Government(PC 060-061 and PC 192-193)Fundación Gangoiti(to MSA).LA was funded by FPU19/03255.
文摘Neuroinflammation is associated with Parkinson’s disease:Reactive gliosis and neuroinflammation are hallmarks of Parkinson’s disease(PD),a multisystem neurodegenerative disorder characterized by a progressive loss of dopaminergic neurons.Neuroinflammation has long been considered a mere consequence of neuronal loss,but whether it promotes PD or is a key player in disease progression remains to be determined.Human leukocyte antigen.
基金supported by Basic and Applied Basic research foundation of Guangdong province(Nos.2021A1515010343 and 2022A1515011582)the Science and Technology Program of Guangdong Province(Nos.2021A0505030026 and 2022A0505050029).
文摘In the scenario of a steam generator tube rupture accident in a lead-cooled fast reactor,secondary circuit subcooled water under high pressure is injected into an ordinary-pressure primary vessel,where a molten lead-based alloy(typically pure lead or lead-bismuth eutectic(LBE))is used as the coolant.To clarify the pressure build-up characteristics under water-jet injection,this study conducted several experiments by injecting pressurized water into a molten LBE pool at Sun Yat-sen University.To obtain a further understanding,several new experimental parameters were adopted,including the melt temperature,water subcooling,injection pressure,injection duration,and nozzle diameter.Through detailed analyses,it was found that the pressure and temperature during the water-melt interaction exhibited a consistent variation trend with our previous water-droplet injection mode LBE experiment.Similarly,the existence of a steam explosion was confirmed,which typically results in a much stronger pressure build-up.For the non-explosion cases,increasing the injection pressure,melt-pool temperature,nozzle diameter,and water subcooling promoted pressure build-up in the melt pool.However,a limited enhancement effect was observed when increasing the injection duration,which may be owing to the continually rising pressure in the interaction vessel or the isolation effect of the generated steam cavity.Regardless of whether a steam explosion occurred,the calculated mechanical and kinetic energy conversion efficiencies of the melt were relatively small(not exceeding 4.1%and 0.7%,respectively).Moreover,the range of the conversion efficiency was similar to that of previous water-droplet experiments,although the upper limit of the jet mode was slightly lower.
基金funded by the project supported by the Natural Science Foundation of Heilongjiang Provincial(Grant Number LH2023F033)the Science and Technology Innovation Talent Project of Harbin(Grant Number 2022CXRCCG006).
文摘Stock price prediction is a typical complex time series prediction problem characterized by dynamics,nonlinearity,and complexity.This paper introduces a generative adversarial network model that incorporates an attention mechanism(GAN-LSTM-Attention)to improve the accuracy of stock price prediction.Firstly,the generator of this model combines the Long and Short-Term Memory Network(LSTM),the Attention Mechanism and,the Fully-Connected Layer,focusing on generating the predicted stock price.The discriminator combines the Convolutional Neural Network(CNN)and the Fully-Connected Layer to discriminate between real stock prices and generated stock prices.Secondly,to evaluate the practical application ability and generalization ability of the GAN-LSTM-Attention model,four representative stocks in the United States of America(USA)stock market,namely,Standard&Poor’s 500 Index stock,Apple Incorporatedstock,AdvancedMicroDevices Incorporatedstock,and Google Incorporated stock were selected for prediction experiments,and the prediction performance was comprehensively evaluated by using the three evaluation metrics,namely,mean absolute error(MAE),root mean square error(RMSE),and coefficient of determination(R2).Finally,the specific effects of the attention mechanism,convolutional layer,and fully-connected layer on the prediction performance of the model are systematically analyzed through ablation study.The results of experiment show that the GAN-LSTM-Attention model exhibits excellent performance and robustness in stock price prediction.
