In this paper,we present a necessary and sufficient condition for hyponormal block Toeplitz operators T on the vector-valued weighted Bergman space with symbolsΦ(z)=G^(*)(z)+F(z),where F(z)=∑^(N)_(i)=1 A_(i)z^(i)and...In this paper,we present a necessary and sufficient condition for hyponormal block Toeplitz operators T on the vector-valued weighted Bergman space with symbolsΦ(z)=G^(*)(z)+F(z),where F(z)=∑^(N)_(i)=1 A_(i)z^(i)and G(z)=∑^(N)_(i)=1 A_(−i)z^(i),A_(i)ae culants.展开更多
The diagnostic efficacy of contemporary bioimaging technologies remains constrained by inherent limitations of conventional imaging agents,including suboptimal sensitivity,off-target biodistribution,and inherent cytot...The diagnostic efficacy of contemporary bioimaging technologies remains constrained by inherent limitations of conventional imaging agents,including suboptimal sensitivity,off-target biodistribution,and inherent cytotoxicity.These limitations have catalyzed the development of intelligent stimuli-responsive block copolymers-based bioimaging agents,which was engineered to dynamically respond to endogenous biochemical cues(e.g.,p H gradients,redox potential,enzyme activity,hypoxia environment) or exogenous physical triggers(e.g.,photoirradiation,thermal gradients,ultrasound(US)/magnetic stimuli).Through spatiotemporally controlled structural transformations,stimuli-responsive block copolymers enable precise contrast targeting,activatable signal amplification,and theranostic integration,thereby substantially enhancing signal-to-noise ratios of bioimaging and diagnostic specificity.Hence,this mini-review systematically examines molecular engineering principles for designing p H-,redox-,enzyme-,light-,thermo-,and US/magnetic-responsive polymers,with emphasis on structure-property relationships governing imaging performance modulation.Furthermore,we critically analyze emerging strategies for optical imaging,US synergies,and magnetic resonance imaging(MRI).Multimodal bioimaging has also been elaborated,which could overcome the inherent trade-offs between resolution,penetration depth,and functional specificity in single-modal approaches.By elucidating mechanistic insights and translational challenges,this mini-review aims to establish a design framework of stimuli-responsive block copolymersbased for high fidelity bioimaging agents and accelerate their clinical translation in precise diagnosis and therapy.展开更多
Switchable polymerization is emerging as a powerful tool to construct block copolymers directly from mixtures of monomers.However,current achievements typically iterate between two polymerization cycles to afford prod...Switchable polymerization is emerging as a powerful tool to construct block copolymers directly from mixtures of monomers.However,current achievements typically iterate between two polymerization cycles to afford products with fixed sequences and compositions.Herein,we report the triethylborane/1,8-diazabicyclo[5.4.0]undec-7-ene(Et_3B/DBU)pair-mediated four-component switchable polymerization of propylene oxide(PO),CO_(2),phthalic anhydride(PA),and racemic lactide(rac-LA),which enables the on-demand synthesis of four different block copolymers,i.e.,poly(propylene phthalate)-b-polylactide(PPE-b-PLA),PPE-b-PLA-b-poly(propylene carbonate)(PPC),PPE-b-PPC-b-PLA,and PPE-b-PPCb-poly(propylene oxide)(PPO),through rationally modulating the Lewis pair(LP)ratio.Core to this protocol is that increasing the loading of Et_(3)B accelerates the ring-opening of PO while impeding the reactivity of rac-LA,thus allowing for fine-tuning of the thermodynamic and kinetic of the switchable polymerization.Therefore,the four polymerization cycles involving PO/PA ring-opening copolymerization(ROCOP),PO/CO_2 ROCOP,rac-LA ring-opening polymerization(ROP),and PO ROP can be connected and discriminated in precisely programmed manners.展开更多
Waste graphitization cathode carbon blocks are a type of hazardous solid waste generated during the aluminum electrolysis process,and their proper disposal is a key step in the resource utilization of discarded graphi...Waste graphitization cathode carbon blocks are a type of hazardous solid waste generated during the aluminum electrolysis process,and their proper disposal is a key step in the resource utilization of discarded graphite.This study utilizes the porous“defect advantage”of a cathode carbon block matrix to prepare silicon-doped and asphalt-coated detoxified and purified waste graphitization cathode carbon blocks for use as high-performance silicon/carbon composite anode materials.The results show that the uniformly silicondoped silicon/carbon composite material features a unique amorphous carbon-encapsulated“locked silicon”structure,which effectively addresses issues such as cathode volume expansion,excessive growth of the solid electrolyte interphase(SEI)film,and poor electrical contact between active materials.Consequently,electrochemical performance is enhanced.After assembly in a half-cell,the PSCC/10%Si@C(purified waste graphitization cathode carbon/10%Si@C)material exhibits optimal electrochemical stability,with an initial charging specific capacity of 514.5 mAh/g at 0.1 C(1 C=170 mA/g)and a capacity retention rate of 95.1%after 100 cycles.At a charge rate of 2.0 C,a specific capacity of 216.9 mAh/g is achieved.This technology provides a new pathway for the economical and high-value utilization of waste cathode carbon blocks and the development of low-cost,high-performance anode materials.展开更多
We present a novel incremental algorithm for non-slicing floorplans based on the corner block list representation. The horizontal and vertical adjacency graphs are derived from the packing of the initial floorplanning...We present a novel incremental algorithm for non-slicing floorplans based on the corner block list representation. The horizontal and vertical adjacency graphs are derived from the packing of the initial floorplanning results. Based on the critical path and the accumulated slack distances we define,we choose the best position for insertion and do a series of operations incrementally, such as deleting modules, adding modules, and resizing modules quickly. This incremental floorplanning algorithm has a very high speed less than 1μm,which is one of the most important measures in this research. The algorithm preserves the original good performances on area and wire length. It can also supply other tools with good physical estimates for area, wire length, and other performance guidelines.展开更多
针对传统硬件描述语言(Verilog/VHDL)实现密码算法时代码复杂性高、开发周期长且调试困难等问题,本文提出了一种基于Chisel语言的轻量级分组密码算法LBlock的硬件实现方案。利用Chisel的高级硬件构建能力,通过模块化设计和有限状态机控...针对传统硬件描述语言(Verilog/VHDL)实现密码算法时代码复杂性高、开发周期长且调试困难等问题,本文提出了一种基于Chisel语言的轻量级分组密码算法LBlock的硬件实现方案。利用Chisel的高级硬件构建能力,通过模块化设计和有限状态机控制,高效地实现了密钥扩展、加密和解密核心模块。通过在Xilinx ISE Design Suite 14.7上综合后,结果表明,基于Chisel的LBlock算法实现方案在逻辑资源消耗和工作频率上均表现出优势。最高工作频率达到250.197MHz,加密吞吐率为485.815 Mbps,与传统的Verilog实现相比,本设计在显著降低代码量的同时,吞吐率提升了55.7%,为资源受限环境下的密码硬件实现提供了一种更敏捷、高效的设计思路。展开更多
We present some representations for the generalized Drazin inverse of a block matrix x =[cd ab]in a Banach algebra ~4 in terms of ad and （be）d under certain conditions,extending some recent result related to the gen...We present some representations for the generalized Drazin inverse of a block matrix x =[cd ab]in a Banach algebra ~4 in terms of ad and （be）d under certain conditions,extending some recent result related to the generalized Drazin inverse of an anti-triangular operator matrix. Also, several particular cases of this result are considered.展开更多
Unconstrained face images are interfered by many factors such as illumination,posture,expression,occlusion,age,accessories and so on,resulting in the randomness of the noise pollution implied in the original samples.I...Unconstrained face images are interfered by many factors such as illumination,posture,expression,occlusion,age,accessories and so on,resulting in the randomness of the noise pollution implied in the original samples.In order to improve the sample quality,a weighted block cooperative sparse representation algorithm is proposed based on visual saliency dictionary.First,the algorithm uses the biological visual attention mechanism to quickly and accurately obtain the face salient target and constructs the visual salient dictionary.Then,a block cooperation framework is presented to perform sparse coding for different local structures of human face,and the weighted regular term is introduced in the sparse representation process to enhance the identification of information hidden in the coding coefficients.Finally,by synthesising the sparse representation results of all visual salient block dictionaries,the global coding residual is obtained and the class label is given.The experimental results on four databases,that is,AR,extended Yale B,LFW and PubFig,indicate that the combination of visual saliency dictionary,block cooperative sparse representation and weighted constraint coding can effectively enhance the accuracy of sparse representation of the samples to be tested and improve the performance of unconstrained face recognition.展开更多
In global navigation satellite system denial environment,cross-view geo-localization based on image retrieval presents an exceedingly critical visual localization solution for Unmanned Aerial Vehicle(UAV)systems.The e...In global navigation satellite system denial environment,cross-view geo-localization based on image retrieval presents an exceedingly critical visual localization solution for Unmanned Aerial Vehicle(UAV)systems.The essence of cross-view geo-localization resides in matching images containing the same geographical targets from disparate platforms,such as UAV-view and satellite-view images.However,images of the same geographical targets may suffer from occlusions and geometric distortions due to variations in the capturing platform,view,and timing.The existing methods predominantly extract features by segmenting feature maps,which overlook the holistic semantic distribution and structural information of objects,resulting in loss of image information.To address these challenges,dilated neighborhood attention Transformer is employed as the feature extraction backbone,and Multi-feature representations based on Multi-scale Hierarchical Contextual Aggregation(MMHCA)is proposed.In the proposed MMHCA method,the multiscale hierarchical contextual aggregation method is utilized to extract contextual information from local to global across various granularity levels,establishing feature associations of contextual information with global and local information in the image.Subsequently,the multi-feature representations method is utilized to obtain rich discriminative feature information,bolstering the robustness of model in scenarios characterized by positional shifts,varying distances,and scale ambiguities.Comprehensive experiments conducted on the extensively utilized University-1652 and SUES-200 benchmarks indicate that the MMHCA method surpasses the existing techniques.showing outstanding results in UAV localization and navigation.展开更多
Multiple instances of the Late Cretaceous granodiorites within the Anglonggangri region of the northwestern Lhasa Block were identified,their petrogenesis were explored and mineralization potential were assessed.The z...Multiple instances of the Late Cretaceous granodiorites within the Anglonggangri region of the northwestern Lhasa Block were identified,their petrogenesis were explored and mineralization potential were assessed.The zircon U-Pb dating of the Anglonggangri granodiorites revealed ages of 82.8 and 80.8 Ma.Granodiorite samples have SiO2 contents of 64.36-68.33 wt%,with high Sr/Y(55-95)and A/CNK ratios(0.99-1.06).Zirconε_(Hf)(t)values range from−0.3 to+16.2.Two granodiorite samples have(^(87)Sr/^(86)Sr)i values of 0.7034 and 0.7043 and positiveɛNd(t)values of 3.51 and 3.83.These geochemical properties indicate that they are adakitic rocks formed by partial melting of the juvenile thickened lower crust,slightly contaminated with material from the mantle due to the small-scale delamination of the lower crust.The zircons in the granodiorites have moderate Ce/Nd(2.5-43),logfO2(−20.0 to−9.6),andΔFMQ(−1.28 to+4.00)values;low(Ce/Nd)/Y(0.001-0.049)ratios;and high Dy/Yb(0.17-1.16)ratios,which indicate that these granodiorites exhibit moderate oxygen fugacity and lower magma water content than the Miocene Gangdese porphyry copper deposits associated with high-Sr/Y granites.Their ability to create porphyry-type copper deposits could have been hampered by their low magma water content and moderate oxygen fugacity.展开更多
Let F_(1)be the virtual field consisting of one element and(Q,I)a string pair.In this paper,we study the representations of string pairs over the virtual field F_(1).It is proved that an indecomposable F_(1)-represent...Let F_(1)be the virtual field consisting of one element and(Q,I)a string pair.In this paper,we study the representations of string pairs over the virtual field F_(1).It is proved that an indecomposable F_(1)-representation is either a string representation or a band representation by using the coefficient quivers.It is worth noting that for a given band and a positive integer,there exists a unique band representation up to isomorphism.展开更多
Artificial intelligence(AI)researchers and cheminformatics specialists strive to identify effective drug precursors while optimizing costs and accelerating development processes.Digital molecular representation plays ...Artificial intelligence(AI)researchers and cheminformatics specialists strive to identify effective drug precursors while optimizing costs and accelerating development processes.Digital molecular representation plays a crucial role in achieving this objective by making molecules machine-readable,thereby enhancing the accuracy of molecular prediction tasks and facilitating evidence-based decision making.This study presents a comprehensive review of small molecular representations and AI-driven drug discovery downstream tasks utilizing these representations.The research methodology begins with the compilation of small molecule databases,followed by an analysis of fundamental molecular representations and the models that learn these representations from initial forms,capturing patterns and salient features across extensive chemical spaces.The study then examines various drug discovery downstream tasks,including drug-target interaction(DTI)prediction,drug-target affinity(DTA)prediction,drug property(DP)prediction,and drug generation,all based on learned representations.The analysis concludes by highlighting challenges and opportunities associated with machine learning(ML)methods for molecular representation and improving downstream task performance.Additionally,the representation of small molecules and AI-based downstream tasks demonstrates significant potential in identifying traditional Chinese medicine(TCM)medicinal substances and facilitating TCM target discovery.展开更多
文摘In this paper,we present a necessary and sufficient condition for hyponormal block Toeplitz operators T on the vector-valued weighted Bergman space with symbolsΦ(z)=G^(*)(z)+F(z),where F(z)=∑^(N)_(i)=1 A_(i)z^(i)and G(z)=∑^(N)_(i)=1 A_(−i)z^(i),A_(i)ae culants.
基金supported by the National Natural Science Foundation of China (Nos.22208218,22078196,and 22278268)the Natural Science Foundation of Shanghai (No.22ZR1460400)Collaborative Innovation Center of Fragrance Flavour and Cosmetics,and Collaborative Innovation Project of Shanghai Institute of Technology (No.XTCX2023-07)。
文摘The diagnostic efficacy of contemporary bioimaging technologies remains constrained by inherent limitations of conventional imaging agents,including suboptimal sensitivity,off-target biodistribution,and inherent cytotoxicity.These limitations have catalyzed the development of intelligent stimuli-responsive block copolymers-based bioimaging agents,which was engineered to dynamically respond to endogenous biochemical cues(e.g.,p H gradients,redox potential,enzyme activity,hypoxia environment) or exogenous physical triggers(e.g.,photoirradiation,thermal gradients,ultrasound(US)/magnetic stimuli).Through spatiotemporally controlled structural transformations,stimuli-responsive block copolymers enable precise contrast targeting,activatable signal amplification,and theranostic integration,thereby substantially enhancing signal-to-noise ratios of bioimaging and diagnostic specificity.Hence,this mini-review systematically examines molecular engineering principles for designing p H-,redox-,enzyme-,light-,thermo-,and US/magnetic-responsive polymers,with emphasis on structure-property relationships governing imaging performance modulation.Furthermore,we critically analyze emerging strategies for optical imaging,US synergies,and magnetic resonance imaging(MRI).Multimodal bioimaging has also been elaborated,which could overcome the inherent trade-offs between resolution,penetration depth,and functional specificity in single-modal approaches.By elucidating mechanistic insights and translational challenges,this mini-review aims to establish a design framework of stimuli-responsive block copolymersbased for high fidelity bioimaging agents and accelerate their clinical translation in precise diagnosis and therapy.
基金financially supported by National Key R&D Program Young Scientists Project(No.2023YFC3903100)the National Natural Science Foundation of China(No.22322503)analytical and testing assistance from the Analysis and Testing Center of HUST。
文摘Switchable polymerization is emerging as a powerful tool to construct block copolymers directly from mixtures of monomers.However,current achievements typically iterate between two polymerization cycles to afford products with fixed sequences and compositions.Herein,we report the triethylborane/1,8-diazabicyclo[5.4.0]undec-7-ene(Et_3B/DBU)pair-mediated four-component switchable polymerization of propylene oxide(PO),CO_(2),phthalic anhydride(PA),and racemic lactide(rac-LA),which enables the on-demand synthesis of four different block copolymers,i.e.,poly(propylene phthalate)-b-polylactide(PPE-b-PLA),PPE-b-PLA-b-poly(propylene carbonate)(PPC),PPE-b-PPC-b-PLA,and PPE-b-PPCb-poly(propylene oxide)(PPO),through rationally modulating the Lewis pair(LP)ratio.Core to this protocol is that increasing the loading of Et_(3)B accelerates the ring-opening of PO while impeding the reactivity of rac-LA,thus allowing for fine-tuning of the thermodynamic and kinetic of the switchable polymerization.Therefore,the four polymerization cycles involving PO/PA ring-opening copolymerization(ROCOP),PO/CO_2 ROCOP,rac-LA ring-opening polymerization(ROP),and PO ROP can be connected and discriminated in precisely programmed manners.
基金supported by the National Natural Science Foundation of China(No.52274346).
文摘Waste graphitization cathode carbon blocks are a type of hazardous solid waste generated during the aluminum electrolysis process,and their proper disposal is a key step in the resource utilization of discarded graphite.This study utilizes the porous“defect advantage”of a cathode carbon block matrix to prepare silicon-doped and asphalt-coated detoxified and purified waste graphitization cathode carbon blocks for use as high-performance silicon/carbon composite anode materials.The results show that the uniformly silicondoped silicon/carbon composite material features a unique amorphous carbon-encapsulated“locked silicon”structure,which effectively addresses issues such as cathode volume expansion,excessive growth of the solid electrolyte interphase(SEI)film,and poor electrical contact between active materials.Consequently,electrochemical performance is enhanced.After assembly in a half-cell,the PSCC/10%Si@C(purified waste graphitization cathode carbon/10%Si@C)material exhibits optimal electrochemical stability,with an initial charging specific capacity of 514.5 mAh/g at 0.1 C(1 C=170 mA/g)and a capacity retention rate of 95.1%after 100 cycles.At a charge rate of 2.0 C,a specific capacity of 216.9 mAh/g is achieved.This technology provides a new pathway for the economical and high-value utilization of waste cathode carbon blocks and the development of low-cost,high-performance anode materials.
文摘We present a novel incremental algorithm for non-slicing floorplans based on the corner block list representation. The horizontal and vertical adjacency graphs are derived from the packing of the initial floorplanning results. Based on the critical path and the accumulated slack distances we define,we choose the best position for insertion and do a series of operations incrementally, such as deleting modules, adding modules, and resizing modules quickly. This incremental floorplanning algorithm has a very high speed less than 1μm,which is one of the most important measures in this research. The algorithm preserves the original good performances on area and wire length. It can also supply other tools with good physical estimates for area, wire length, and other performance guidelines.
文摘针对传统硬件描述语言(Verilog/VHDL)实现密码算法时代码复杂性高、开发周期长且调试困难等问题,本文提出了一种基于Chisel语言的轻量级分组密码算法LBlock的硬件实现方案。利用Chisel的高级硬件构建能力,通过模块化设计和有限状态机控制,高效地实现了密钥扩展、加密和解密核心模块。通过在Xilinx ISE Design Suite 14.7上综合后,结果表明,基于Chisel的LBlock算法实现方案在逻辑资源消耗和工作频率上均表现出优势。最高工作频率达到250.197MHz,加密吞吐率为485.815 Mbps,与传统的Verilog实现相比,本设计在显著降低代码量的同时,吞吐率提升了55.7%,为资源受限环境下的密码硬件实现提供了一种更敏捷、高效的设计思路。
基金supported by the Ministry of Education and Science,Republic of Serbia(174007)
文摘We present some representations for the generalized Drazin inverse of a block matrix x =[cd ab]in a Banach algebra ~4 in terms of ad and （be）d under certain conditions,extending some recent result related to the generalized Drazin inverse of an anti-triangular operator matrix. Also, several particular cases of this result are considered.
基金Natural Science Foundation of Jiangsu Province,Grant/Award Number:BK20170765National Natural Science Foundation of China,Grant/Award Number:61703201+1 种基金Future Network Scientific Research Fund Project,Grant/Award Number:FNSRFP2021YB26Science Foundation of Nanjing Institute of Technology,Grant/Award Numbers:ZKJ202002,ZKJ202003,and YKJ202019。
文摘Unconstrained face images are interfered by many factors such as illumination,posture,expression,occlusion,age,accessories and so on,resulting in the randomness of the noise pollution implied in the original samples.In order to improve the sample quality,a weighted block cooperative sparse representation algorithm is proposed based on visual saliency dictionary.First,the algorithm uses the biological visual attention mechanism to quickly and accurately obtain the face salient target and constructs the visual salient dictionary.Then,a block cooperation framework is presented to perform sparse coding for different local structures of human face,and the weighted regular term is introduced in the sparse representation process to enhance the identification of information hidden in the coding coefficients.Finally,by synthesising the sparse representation results of all visual salient block dictionaries,the global coding residual is obtained and the class label is given.The experimental results on four databases,that is,AR,extended Yale B,LFW and PubFig,indicate that the combination of visual saliency dictionary,block cooperative sparse representation and weighted constraint coding can effectively enhance the accuracy of sparse representation of the samples to be tested and improve the performance of unconstrained face recognition.
基金supported by the National Natural Science Foundation of China(Nos.12072027,62103052,61603346 and 62103379)the Henan Key Laboratory of General Aviation Technology,China(No.ZHKF-230201)+3 种基金the Funding for the Open Research Project of the Rotor Aerodynamics Key Laboratory,China(No.RAL20200101)the Key Research and Development Program of Henan Province,China(Nos.241111222000 and 241111222900)the Key Science and Technology Program of Henan Province,China(No.232102220067)the Scholarship Funding from the China Scholarship Council(No.202206030079).
文摘In global navigation satellite system denial environment,cross-view geo-localization based on image retrieval presents an exceedingly critical visual localization solution for Unmanned Aerial Vehicle(UAV)systems.The essence of cross-view geo-localization resides in matching images containing the same geographical targets from disparate platforms,such as UAV-view and satellite-view images.However,images of the same geographical targets may suffer from occlusions and geometric distortions due to variations in the capturing platform,view,and timing.The existing methods predominantly extract features by segmenting feature maps,which overlook the holistic semantic distribution and structural information of objects,resulting in loss of image information.To address these challenges,dilated neighborhood attention Transformer is employed as the feature extraction backbone,and Multi-feature representations based on Multi-scale Hierarchical Contextual Aggregation(MMHCA)is proposed.In the proposed MMHCA method,the multiscale hierarchical contextual aggregation method is utilized to extract contextual information from local to global across various granularity levels,establishing feature associations of contextual information with global and local information in the image.Subsequently,the multi-feature representations method is utilized to obtain rich discriminative feature information,bolstering the robustness of model in scenarios characterized by positional shifts,varying distances,and scale ambiguities.Comprehensive experiments conducted on the extensively utilized University-1652 and SUES-200 benchmarks indicate that the MMHCA method surpasses the existing techniques.showing outstanding results in UAV localization and navigation.
基金jointly supported by the National Key Research&Development Program of China(2021YFC2900100)the Basic Research Fund of the Chinese Academy of Geological Sciences(KK2306)+1 种基金the Geological Survey Project(DD20230360,DD20243483)the Sichuan Provincial Natural Science Foundation(2023NSFSC0798).
文摘Multiple instances of the Late Cretaceous granodiorites within the Anglonggangri region of the northwestern Lhasa Block were identified,their petrogenesis were explored and mineralization potential were assessed.The zircon U-Pb dating of the Anglonggangri granodiorites revealed ages of 82.8 and 80.8 Ma.Granodiorite samples have SiO2 contents of 64.36-68.33 wt%,with high Sr/Y(55-95)and A/CNK ratios(0.99-1.06).Zirconε_(Hf)(t)values range from−0.3 to+16.2.Two granodiorite samples have(^(87)Sr/^(86)Sr)i values of 0.7034 and 0.7043 and positiveɛNd(t)values of 3.51 and 3.83.These geochemical properties indicate that they are adakitic rocks formed by partial melting of the juvenile thickened lower crust,slightly contaminated with material from the mantle due to the small-scale delamination of the lower crust.The zircons in the granodiorites have moderate Ce/Nd(2.5-43),logfO2(−20.0 to−9.6),andΔFMQ(−1.28 to+4.00)values;low(Ce/Nd)/Y(0.001-0.049)ratios;and high Dy/Yb(0.17-1.16)ratios,which indicate that these granodiorites exhibit moderate oxygen fugacity and lower magma water content than the Miocene Gangdese porphyry copper deposits associated with high-Sr/Y granites.Their ability to create porphyry-type copper deposits could have been hampered by their low magma water content and moderate oxygen fugacity.
文摘Let F_(1)be the virtual field consisting of one element and(Q,I)a string pair.In this paper,we study the representations of string pairs over the virtual field F_(1).It is proved that an indecomposable F_(1)-representation is either a string representation or a band representation by using the coefficient quivers.It is worth noting that for a given band and a positive integer,there exists a unique band representation up to isomorphism.
基金supported by the Shenzhen Key Laboratory of Intelligent Bioinformatics(No.ZDSYS20220422103800001)the Shenzhen Science and Technology Program(No.JCYJ20230807140709020)+2 种基金National Natural Science Foundation of China(Nos.62402489,U22A2041,and 62373172)the China Postdoctoral Science Foundation(No.2023M743688)Guangdong Basic and Applied Basic Research Foundation(Nos.2024A1515011960 and 2023A1515110570)。
文摘Artificial intelligence(AI)researchers and cheminformatics specialists strive to identify effective drug precursors while optimizing costs and accelerating development processes.Digital molecular representation plays a crucial role in achieving this objective by making molecules machine-readable,thereby enhancing the accuracy of molecular prediction tasks and facilitating evidence-based decision making.This study presents a comprehensive review of small molecular representations and AI-driven drug discovery downstream tasks utilizing these representations.The research methodology begins with the compilation of small molecule databases,followed by an analysis of fundamental molecular representations and the models that learn these representations from initial forms,capturing patterns and salient features across extensive chemical spaces.The study then examines various drug discovery downstream tasks,including drug-target interaction(DTI)prediction,drug-target affinity(DTA)prediction,drug property(DP)prediction,and drug generation,all based on learned representations.The analysis concludes by highlighting challenges and opportunities associated with machine learning(ML)methods for molecular representation and improving downstream task performance.Additionally,the representation of small molecules and AI-based downstream tasks demonstrates significant potential in identifying traditional Chinese medicine(TCM)medicinal substances and facilitating TCM target discovery.
