Computer-aided design(CAD)software continues to be a crucial tool in digital twin application and manufacturing,facilitating the design of various products.We present a novel CAD generation method,an agent that constr...Computer-aided design(CAD)software continues to be a crucial tool in digital twin application and manufacturing,facilitating the design of various products.We present a novel CAD generation method,an agent that constructs the CAD sequences containing the sketch-and-extrude modelling operations efficiently and with high quality.Starting from the sketch and extrusion operation sequences,we utilise the transformer encoder to encode them into different disentangled codebooks to represent their distribution properties while considering their correlations.Then,a combination of auto-regressive and non-autoregressive samplers is trained to sample the code for CAD sequence con-struction.Extensive experiments demonstrate that our model generates diverse and high-quality CAD models.We also show some cases of real digital twin applications and indicate that our generated model can be used as the data source for the digital twin platform,exhibiting designers'potential.展开更多
Due to the practical problems of the high costs and the long development cycle of China’s cabinet production,a computer-aided design method of the cabinet based on style imagery is proposed.According to the principle...Due to the practical problems of the high costs and the long development cycle of China’s cabinet production,a computer-aided design method of the cabinet based on style imagery is proposed.According to the principle of the conjoint analysis method, the rough set theory and the weight coefficient of different components of the cabinet,a multi-dimensional model of style imagery to evaluate the cabinet is built. Then the related constants of style imagery are calculated and the cabinet components library is also built by the three-dimensional modeling.Finally,with recombinant technology and the mapping model between cabinet style and external characteristics,the prototype system based on Visual Studio is proposed.This system actualizes the bidirectional reasoning between product style imagery and the shape features,which can assist designers to produce more creative designs,greatly improve the efficiency of cabinet development and increase the profits of companies.展开更多
The finite element analysis and the optimum design of aluminum profile extrusion mould were investigated using the ANSYS software and its parameterized modeling method. The optimum dimensions of the mould were obtaine...The finite element analysis and the optimum design of aluminum profile extrusion mould were investigated using the ANSYS software and its parameterized modeling method. The optimum dimensions of the mould were obtained. It is found that the stress distribution is very uneven, and the stress convergence is rather severe in the bridge of the aluminum profile extrusion mould. The optimum height of the mould is 70.527 mm, and the optimum radius of dividing holes are 70.182 mm and 80.663 mm. Increasing the height of the mould in the range of 61.282 mm to 70.422 mm can prolong its longevity, but when the height is over 70.422 mm, its longevity reduces.展开更多
Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate vario...Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate various computational tools,including machine learning,molecular dynamic simulation and physiologically based absorption modeling(PBAM),to enhance andrographolide(AG)/cyclodextrins(CDs)formulation design.The light GBM prediction model we built before was utilized to predict AG/CDs inclusion's binding free energy.AG/γ-CD inclusion complexes showed the strongest binding affinity,which was experimentally validated by the phase solubility study.The molecular dynamic simulation was used to investigate the inclusion mechanism between AG andγ-CD,which was experimentally characterized by DSC,FTIR and NMR techniques.PBAM was applied to simulate the in vivo behavior of the formulations,which were validated by cell and animal experiments.Cell experiments revealed that the presence of D-α-Tocopherol polyethylene glycol succinate(TPGS)significantly increased the intracellular uptake of AG in MDCKMDR1 cells and the absorptive transport of AG in MDCK-MDR1 monolayers.The relative bioavailability of the AG-CD-TPGS ternary system in rats was increased to 2.6-fold and 1.59-fold compared with crude AG and commercial dropping pills,respectively.In conclusion,this is the first time to integrate various computational tools to develop a new AG-CD-TPGS ternary formulation with significant improvement of aqueous solubility,dissolution rate and bioavailability.The integrated computational tool is a novel and robust methodology to facilitate pharmaceutical formulation design.展开更多
The general computer-aided design （CAD） software cannot meet the mould design requirement of the autoclave process for composites, because many parameters such as temperature and pressure should be considered in the...The general computer-aided design （CAD） software cannot meet the mould design requirement of the autoclave process for composites, because many parameters such as temperature and pressure should be considered in the mould design process, in addition to the material and geometry of the part. A framed-mould computer-aided design system （FMCAD） used in the autoclave moulding process is proposed in this paper. A function model of the software is presented, in which influence factors such as part structure, mould structure, and process parameters are considered; a design model of the software is established using object oriented （O-O） technology to integrate the stiffness calculation, temperature field calculation, and deformation field calculation of mould in the design, and in the design model, a hybrid model of mould based on calculation feature and form feature is presented to support those calculations. A prototype system is developed, in which a mould design process wizard is built to integrate the input information, calculation, analysis, data storage, display, and design results of mould design. Finally, three design examples are used to verify the prototype.展开更多
Thermodynamic and kinetic study on TRIP （transformation induced plasticity） steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice mo...Thermodynamic and kinetic study on TRIP （transformation induced plasticity） steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice model, equilibrium compositions of ferrite and austenite phases in TRIP steels, as well as volume fraction of austenite at inter-critical temperatures for different time were calculated. Concentration profiles of carbon, manganese, aluminum and silicon in the steels were also estimated in the lattice fixed frame of reference. The effect of Si and Mn on TRIP was discussed according to thermodynamic and kinetic analyses. In order to understand and produce the graded nanophase structure of cemented carbides, miscellaneous phases in the M-Co-C （M= Ti, Ta, Nh） systems and Co-V-C system were modeled. Solution parameters and thermodynamic： properties were listed in detail. The improvement of machining behavior of prehardened mould steel for plastics was obtained by computer-aided composition design. The results showed that the matrix composition of large-section prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the composition control by the aid of Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition, the modification of calcium was optimized in composition design.展开更多
Suitable optimization and simulation were performed using a powerful software package with a mature database as well as modem measurement facilities, which led to the successful designing and manufacturing of advanced...Suitable optimization and simulation were performed using a powerful software package with a mature database as well as modem measurement facilities, which led to the successful designing and manufacturing of advanced steels. In the course of designing, the composition of a large section of prehardened mold steel for plastics was estimated so as to lower the quantities of oxide inclusions to change the type of carbides and to raise the machinability. The composition and process were adjusted to obtain satisfactory surface quality for the prevailing galvanization in transformation-induced plasticity （TRIP） steel. The refuting process of low-carbon steel was simulated in the light of both Thermo-Calc and Factsage. Thermodynamic and kinetic analyses were always conducted during the test and the procedure.展开更多
Fully human antibodies have minimal immunogenicity and safety profiles.At present,most potential antibody drugs in clinical trials are humanized or fully human.Human antibodies are mostly generated using the phage dis...Fully human antibodies have minimal immunogenicity and safety profiles.At present,most potential antibody drugs in clinical trials are humanized or fully human.Human antibodies are mostly generated using the phage display method(in vitro)or by transgenic mice(in vivo);other methods include B lymphocyte immortalization,human–human hybridoma,and single-cell polymerase chain reaction.Here,we describe a structure-based computer-aided de novo design technology for human antibody generation.Based on the complex structure of human epidermal growth factor receptor 2(HER2)/Herceptin,we first designed six short peptides targeting the potential epitope of HER2 recognized by Herceptin.Next,these peptides were set as complementarity determining regions in a suitable immunoglobulin frame,giving birth to a novel anti-HER2 antibody named "HF,"which possessed higher affinity and more effective anti-tumor activity than Herceptin.Our work offers a useful tool for the quick design and selection of novel human antibodies for basic mechanical research as well as for imaging and clinical applications in immune-related diseases,such as cancer and infectious diseases.展开更多
Because of the powerful mapping ability, back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to...Because of the powerful mapping ability, back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to search for the appropriate structure or composition of the product with desired property, which is an optimization problem. In this paper, a global optimization method of using the a BB algorithm to solve the backward problem is presented. In particular, a convex lower bounding function is constructed for the objective function formulated with BP-NN model, and the calculation of the key parameter a is implemented by recurring to the interval Hessian matrix of the objective function. Two case studies involving the design of dopamine β-hydroxylase (DβH) inhibitors and linear low density polyethylene (LLDPE) nano composites are investigated using the proposed method.展开更多
The paper gives a detail analysis on the necessity of rapid hydraulic support design, and presents a computer-aided rapid variant design system for hydraulic support. The system integrates the type selection and embod...The paper gives a detail analysis on the necessity of rapid hydraulic support design, and presents a computer-aided rapid variant design system for hydraulic support. The system integrates the type selection and embodiment design of hydraulic support. Case-based reasoning and rule-based reasoning are the main reasoning methods. Several crucial problems are discussed.展开更多
Custom-made esthetic finger prostheses, which are used for rehabilitation of patients with missing or impaired fingers, have been fabricated manually. However, such fabrication is time-consuming and requires manual sk...Custom-made esthetic finger prostheses, which are used for rehabilitation of patients with missing or impaired fingers, have been fabricated manually. However, such fabrication is time-consuming and requires manual skill. Here we propose a computer-aided method for fabricating finger pros-theses to save time and allow fabrications that do not require considerable manual skill. In this method, the dimensions of a patient’s healthy finger on the contralateral hand are first measured using a caliper. Using these dimensions, a three-dimensional model is constructed for fabricating a prosthesis for the patient’s impaired finger. Using the 3D model, a mold is designed using 3D modeling tools and a computer-aided design system. The resulting mold is then fabricated using a 3D printer. A finger prosthesis is fabricated by pouring silicone resin into the mold. A finger prosthesis for a volunteer was experimentally fabricated according to the proposed method. To evaluate the size and shape of the finger prosthesis, the difference between the finger prosthesis and the original finger of the volunteer was analyzed. Because the average difference between them was 0.25 mm, it was concluded that the proposed method could be used to fabricate a finger prosthesis of adequate size and shape.展开更多
Dental caries,a chronic disease characterized by tooth decay,occupies the second position in terms of disease burden and is primarily caused by cariogenic bacteria,especially Streptococcus mutans,because of its acidog...Dental caries,a chronic disease characterized by tooth decay,occupies the second position in terms of disease burden and is primarily caused by cariogenic bacteria,especially Streptococcus mutans,because of its acidogenic,aciduric,and biofilm-forming capabilities.Developing novel targeted anti-virulence agents is always a focal point in caries control to overcome the limitations of conventional anti-virulence agents.The current study represents an up-to-date review of in silico approaches of drug design against dental caries,which have emerged more and more powerful complementary to biochemical attempts.Firstly,we categorize the in silico approaches into computer-aided drug design(CADD)and AI-assisted drug design(AIDD)and highlight the specific methods and models they contain respectively.Subsequently,we detail the design of anti-virulence drugs targeting single or multiple cariogenic virulence targets of S.mutans,such as glucosyltransferases(Gtfs),antigen I/II(AgI/II),sortase A(SrtA),the VicRK signal transduction system and superoxide dismutases(SODs).Finally,we outline the current opportunities and challenges encountered in this field to aid future endeavors and applications of CADD and AIDD in anti-virulence drug design.展开更多
基金National Key Research and Development Program of China,Grant/Award Number:2022YFF0904303Beijing Science and Technology Planning Project,Grant/Award Number:Z221100006322003National Natural Science Foundation of China,Grant/Award Number:61932003。
文摘Computer-aided design(CAD)software continues to be a crucial tool in digital twin application and manufacturing,facilitating the design of various products.We present a novel CAD generation method,an agent that constructs the CAD sequences containing the sketch-and-extrude modelling operations efficiently and with high quality.Starting from the sketch and extrusion operation sequences,we utilise the transformer encoder to encode them into different disentangled codebooks to represent their distribution properties while considering their correlations.Then,a combination of auto-regressive and non-autoregressive samplers is trained to sample the code for CAD sequence con-struction.Extensive experiments demonstrate that our model generates diverse and high-quality CAD models.We also show some cases of real digital twin applications and indicate that our generated model can be used as the data source for the digital twin platform,exhibiting designers'potential.
基金The National Natural Science Foundation of China(No.71271053)the Scientific Innovation Research of College Graduates in Jiangsu Province(No.CXLX13_082)
文摘Due to the practical problems of the high costs and the long development cycle of China’s cabinet production,a computer-aided design method of the cabinet based on style imagery is proposed.According to the principle of the conjoint analysis method, the rough set theory and the weight coefficient of different components of the cabinet,a multi-dimensional model of style imagery to evaluate the cabinet is built. Then the related constants of style imagery are calculated and the cabinet components library is also built by the three-dimensional modeling.Finally,with recombinant technology and the mapping model between cabinet style and external characteristics,the prototype system based on Visual Studio is proposed.This system actualizes the bidirectional reasoning between product style imagery and the shape features,which can assist designers to produce more creative designs,greatly improve the efficiency of cabinet development and increase the profits of companies.
文摘The finite element analysis and the optimum design of aluminum profile extrusion mould were investigated using the ANSYS software and its parameterized modeling method. The optimum dimensions of the mould were obtained. It is found that the stress distribution is very uneven, and the stress convergence is rather severe in the bridge of the aluminum profile extrusion mould. The optimum height of the mould is 70.527 mm, and the optimum radius of dividing holes are 70.182 mm and 80.663 mm. Increasing the height of the mould in the range of 61.282 mm to 70.422 mm can prolong its longevity, but when the height is over 70.422 mm, its longevity reduces.
基金financially supported by the FDCT Project 0029/2018/A1the University of Macao Research Grants(MYRG2019-00041-ICMS)performed in part at the High-Performance Computing Cluster(HPCC)which is supported by Information and Communication Technology Office(ICTO)of the University of Macao。
文摘Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate various computational tools,including machine learning,molecular dynamic simulation and physiologically based absorption modeling(PBAM),to enhance andrographolide(AG)/cyclodextrins(CDs)formulation design.The light GBM prediction model we built before was utilized to predict AG/CDs inclusion's binding free energy.AG/γ-CD inclusion complexes showed the strongest binding affinity,which was experimentally validated by the phase solubility study.The molecular dynamic simulation was used to investigate the inclusion mechanism between AG andγ-CD,which was experimentally characterized by DSC,FTIR and NMR techniques.PBAM was applied to simulate the in vivo behavior of the formulations,which were validated by cell and animal experiments.Cell experiments revealed that the presence of D-α-Tocopherol polyethylene glycol succinate(TPGS)significantly increased the intracellular uptake of AG in MDCKMDR1 cells and the absorptive transport of AG in MDCK-MDR1 monolayers.The relative bioavailability of the AG-CD-TPGS ternary system in rats was increased to 2.6-fold and 1.59-fold compared with crude AG and commercial dropping pills,respectively.In conclusion,this is the first time to integrate various computational tools to develop a new AG-CD-TPGS ternary formulation with significant improvement of aqueous solubility,dissolution rate and bioavailability.The integrated computational tool is a novel and robust methodology to facilitate pharmaceutical formulation design.
文摘The general computer-aided design （CAD） software cannot meet the mould design requirement of the autoclave process for composites, because many parameters such as temperature and pressure should be considered in the mould design process, in addition to the material and geometry of the part. A framed-mould computer-aided design system （FMCAD） used in the autoclave moulding process is proposed in this paper. A function model of the software is presented, in which influence factors such as part structure, mould structure, and process parameters are considered; a design model of the software is established using object oriented （O-O） technology to integrate the stiffness calculation, temperature field calculation, and deformation field calculation of mould in the design, and in the design model, a hybrid model of mould based on calculation feature and form feature is presented to support those calculations. A prototype system is developed, in which a mould design process wizard is built to integrate the input information, calculation, analysis, data storage, display, and design results of mould design. Finally, three design examples are used to verify the prototype.
文摘Thermodynamic and kinetic study on TRIP （transformation induced plasticity） steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice model, equilibrium compositions of ferrite and austenite phases in TRIP steels, as well as volume fraction of austenite at inter-critical temperatures for different time were calculated. Concentration profiles of carbon, manganese, aluminum and silicon in the steels were also estimated in the lattice fixed frame of reference. The effect of Si and Mn on TRIP was discussed according to thermodynamic and kinetic analyses. In order to understand and produce the graded nanophase structure of cemented carbides, miscellaneous phases in the M-Co-C （M= Ti, Ta, Nh） systems and Co-V-C system were modeled. Solution parameters and thermodynamic： properties were listed in detail. The improvement of machining behavior of prehardened mould steel for plastics was obtained by computer-aided composition design. The results showed that the matrix composition of large-section prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the composition control by the aid of Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition, the modification of calcium was optimized in composition design.
基金The study was financially supported by the key project of Science and Technology Commission of Shanghai Local Gov-ernment (No. 015211010), the National Natural Science Foundation of China (No. 50171038) and the China-Belgium bi-lateral project (No. 2001-242).
文摘Suitable optimization and simulation were performed using a powerful software package with a mature database as well as modem measurement facilities, which led to the successful designing and manufacturing of advanced steels. In the course of designing, the composition of a large section of prehardened mold steel for plastics was estimated so as to lower the quantities of oxide inclusions to change the type of carbides and to raise the machinability. The composition and process were adjusted to obtain satisfactory surface quality for the prevailing galvanization in transformation-induced plasticity （TRIP） steel. The refuting process of low-carbon steel was simulated in the light of both Thermo-Calc and Factsage. Thermodynamic and kinetic analyses were always conducted during the test and the procedure.
基金This work was supported by grants from the National Sciences Fund(31370938 and 81272528)The Fund(81272528)offered experiment material and collected the data for analysisThe Fund(31370938)helped design the study and was helpful in preparing the manuscript.
文摘Fully human antibodies have minimal immunogenicity and safety profiles.At present,most potential antibody drugs in clinical trials are humanized or fully human.Human antibodies are mostly generated using the phage display method(in vitro)or by transgenic mice(in vivo);other methods include B lymphocyte immortalization,human–human hybridoma,and single-cell polymerase chain reaction.Here,we describe a structure-based computer-aided de novo design technology for human antibody generation.Based on the complex structure of human epidermal growth factor receptor 2(HER2)/Herceptin,we first designed six short peptides targeting the potential epitope of HER2 recognized by Herceptin.Next,these peptides were set as complementarity determining regions in a suitable immunoglobulin frame,giving birth to a novel anti-HER2 antibody named "HF,"which possessed higher affinity and more effective anti-tumor activity than Herceptin.Our work offers a useful tool for the quick design and selection of novel human antibodies for basic mechanical research as well as for imaging and clinical applications in immune-related diseases,such as cancer and infectious diseases.
文摘Because of the powerful mapping ability, back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to search for the appropriate structure or composition of the product with desired property, which is an optimization problem. In this paper, a global optimization method of using the a BB algorithm to solve the backward problem is presented. In particular, a convex lower bounding function is constructed for the objective function formulated with BP-NN model, and the calculation of the key parameter a is implemented by recurring to the interval Hessian matrix of the objective function. Two case studies involving the design of dopamine β-hydroxylase (DβH) inhibitors and linear low density polyethylene (LLDPE) nano composites are investigated using the proposed method.
文摘The paper gives a detail analysis on the necessity of rapid hydraulic support design, and presents a computer-aided rapid variant design system for hydraulic support. The system integrates the type selection and embodiment design of hydraulic support. Case-based reasoning and rule-based reasoning are the main reasoning methods. Several crucial problems are discussed.
文摘Custom-made esthetic finger prostheses, which are used for rehabilitation of patients with missing or impaired fingers, have been fabricated manually. However, such fabrication is time-consuming and requires manual skill. Here we propose a computer-aided method for fabricating finger pros-theses to save time and allow fabrications that do not require considerable manual skill. In this method, the dimensions of a patient’s healthy finger on the contralateral hand are first measured using a caliper. Using these dimensions, a three-dimensional model is constructed for fabricating a prosthesis for the patient’s impaired finger. Using the 3D model, a mold is designed using 3D modeling tools and a computer-aided design system. The resulting mold is then fabricated using a 3D printer. A finger prosthesis is fabricated by pouring silicone resin into the mold. A finger prosthesis for a volunteer was experimentally fabricated according to the proposed method. To evaluate the size and shape of the finger prosthesis, the difference between the finger prosthesis and the original finger of the volunteer was analyzed. Because the average difference between them was 0.25 mm, it was concluded that the proposed method could be used to fabricate a finger prosthesis of adequate size and shape.
基金supported by the Sichuan Science and Technology Program,China(Grant Nos.:2023ZYD0105 and 2023YFS0343)。
文摘Dental caries,a chronic disease characterized by tooth decay,occupies the second position in terms of disease burden and is primarily caused by cariogenic bacteria,especially Streptococcus mutans,because of its acidogenic,aciduric,and biofilm-forming capabilities.Developing novel targeted anti-virulence agents is always a focal point in caries control to overcome the limitations of conventional anti-virulence agents.The current study represents an up-to-date review of in silico approaches of drug design against dental caries,which have emerged more and more powerful complementary to biochemical attempts.Firstly,we categorize the in silico approaches into computer-aided drug design(CADD)and AI-assisted drug design(AIDD)and highlight the specific methods and models they contain respectively.Subsequently,we detail the design of anti-virulence drugs targeting single or multiple cariogenic virulence targets of S.mutans,such as glucosyltransferases(Gtfs),antigen I/II(AgI/II),sortase A(SrtA),the VicRK signal transduction system and superoxide dismutases(SODs).Finally,we outline the current opportunities and challenges encountered in this field to aid future endeavors and applications of CADD and AIDD in anti-virulence drug design.
