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公开(公告)号：US11609758B2
公开(公告)日：2023-03-21
申请号：US17263157
申请日：2019-12-31
发明人： Bingkun Li , Liang Tan , Chunan Wu , Jian Ma , Lipeng Lai , Shuhao Wen
摘要： A drug research and development software repository and a software package management system. The drug research and development software repository includes a user authentication module, a software package upload and index creation module, a baseline release management module, an authorization management module, a software package retrieval and download module, an adapter plug-in, and a storage layer. The software package management system includes an authentication module, a package management service module, a web front-end module, and a command line tool module. Various object storage services can be connected to software repositories through a plug-in mode, thereby realizing cross-platform, and multi-development language software package management; authentication and authorization function are added in making the software distribution more concise; the baseline management function is added in to make the software release more concise, and improve the collaboration efficiency of internal developers in the development of different software packages of the same software system.
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公开(公告)号：US20220130487A1
公开(公告)日：2022-04-28
申请号：US17427103
申请日：2020-06-28
发明人： Lijun YANG , Min XU , Peiyu ZHANG , Jian MA , Shuhao WEN , Lipeng LAI
摘要： The present invention provides a drug virtual screening system for crystal complexes, and method of using the same, comprising a visualization subsystem, an evaluation tool box subsystem, an AI model management subsystem, a large-scale sampling subsystem, a virtual screening subsystem, and a data log storage subsystem. Starting with the known crystal complexes, a batch of candidate compounds that meet the requirements are recommended after going through the visualization subsystem, evaluation tool box subsystem, AI model management subsystem, large-scale sampling subsystem, and virtual screening system in turn. Based on this system, the generation of the compound library is organically combined with the subsequent virtual screening. Users only need to describe the action mode of the drug on the protein and the requirements for the drug to generate a batch of compounds that meet the expectations. The automated system reduces user intervention and improves the efficiency of research and development.
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公开(公告)号：US10978177B2
公开(公告)日：2021-04-13
申请号：US16482704
申请日：2018-05-11
发明人： Qun Zeng , Peiyu Zhang , Yingdi Jin , Jian Ma , Lipeng Lai , Shuhao Wen
摘要： A method for automatically and efficiently fitting repulsive potentials through DFTB includes: optimizing a molecule containing an atomic pair, and performing spacing scan on the atomic pair according to an acting interval of repulsive potentials; performing high-accuracy energy calculation on a scanning result; performing difference calculation on obtained energy to obtain second-order derivatives of force and energy; saving a structure, the energy, the second-order derivatives of force and energy into a database; acquiring energy without a repulsive potential as well as the second-order derivatives of force and energy to obtain target values of the repulsive potentials; transforming the separated target values of the repulsive potentials into splines; splicing multiple splines on a mean position between equilibrium position points to obtain new train data; constructing a train set by means of necessary samples and choosable samples; and fitting the repulsive potentials through singular value decomposition.
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公开(公告)号：US20200342159A1
公开(公告)日：2020-10-29
申请号：US16465564
申请日：2018-05-04
发明人： Xuekun SHI , Fenglei CAO , Mingjun YANG , Guangxu SUN , Peiyu ZHANG , Jian MA , Lipeng LAI , Shuhao WEN
IPC分类号： G06F40/103 , G06F17/16 , G06F40/151 , G16C10/00
摘要： The invention belongs to the technical field force fields and particularly provides an atom type definition system and an atom type matching method. The atom type definition system includes an atom type visual UI interface, an atom type matching module, an atom type data management module and an atom type format transformation module. The atom type data management module includes an atom type definition data package. The system and method can describe various complicated atomic chemical environments, the description capability is improved, and the computation of a force field can be more accurate. According to the invention, convenient operation on an atom type can be realized, and addition, deletion, modification, inquiry as well as statistics of multiple dimensions are very visual and convenient.
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公开(公告)号：US20190370264A1
公开(公告)日：2019-12-05
申请号：US16480309
申请日：2018-05-10
发明人： Yan WANG , Xuekun SHI , Yang LIU , Peiyu ZHANG , Jian MA , Lipeng LAI , Shuhao WEN
IPC分类号： G06F16/25 , G06F16/23 , G06F16/2455 , G06F16/901 , G06F11/34 , G06F16/2458 , G06Q10/06
摘要： The invention belongs to the field of scientific computing, and particularly relates to a scientific computing process management system. The scientific computing process management system includes a basic data presentation layer, a case service module, computing service modules, a resource statistic service module, a persistent layer, an audit module, a real-time sync module, an async communication module and an async analysis module. According to the scientific computing process management system provided by the invention, a complex workflow is disassembled; on the macro level, the overall situation is grasped through planning performed on the whole work of scientific computing; on the micro level, management, monitoring and data analysis are performed with disassembled steps as independent management units; the robustness of a scientific computing process is improved, the operation is smoother, and the system complexity is reduced, so that the user experience is improved; and in addition, the control over a whole process is improved, the resource utilization rate is improved, and the labor cost is reduced.
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公开(公告)号：US20240165826A1
公开(公告)日：2024-05-23
申请号：US18396598
申请日：2023-12-26
发明人： Kaiping FAN , Yang LIU
IPC分类号： B25J15/00
CPC分类号： B25J15/0038 , B25J15/0042
摘要： The present disclosure relates to a clamping device and a clamping robot having the same. The clamping device includes a body, a first driving member arranged on the body, and a first gripper assembly and a second gripper assembly which are arranged independently. The first driving member is drive-connected to the first gripper assembly and the second gripper assembly respectively so as to drive the first gripper assembly and the second gripper assembly to clamp an object separately. According to the solution provided in the present disclosure, the overall volume of the clamping device can be reduced and the scope of application of the clamping device can be expanded.
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公开(公告)号：US20240123634A1
公开(公告)日：2024-04-18
申请号：US18394831
申请日：2023-12-22
发明人： Yongkang WANG , Jiandong GAO , Jian ZHANG , Zhiheng HE
IPC分类号： B25J15/12
CPC分类号： B25J15/12
摘要： The present disclosure relates to a gripper, a clamping device having the same and a mobile robot. The gripper includes a gripper arm which is configured to be connected with a driving mechanism of the clamping device, and a gripper finger which is floatably connected to the gripper arm. The gripper finger has a clamping surface. The gripper arm is driven by the driving mechanism to move so as to drive the gripper finger to clamp or release an object to be clamped. Some solutions provided in the present disclosure can solve the problem that the tray cannot be clamped up or is easy to slip off.
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8.发明申请公开(公告)号：US20210374814A1
公开(公告)日：2021-12-02
申请号：US16973775
申请日：2019-12-25
发明人： Yanpeng MA , Shuaikang LIN , Yang LIU , Jian MA , Shuhao WEN
摘要： The invention provides a reconciliation system and method based on a hybrid cloud computing platform. The reconciliation system includes: a bill data processing module, processing data from a public cloud billing API or downloaded bill detailed files; a data monitoring processing module, processing the data collected from the resource pool of the computing management system resource pool and task resource requested; a task data processing module obtaining and processing task data from the task database of the computing scheduling system, and calculating the core hours that the tasks consumed; a statistical alarm module combining the resource data table obtained by the above three modules to obtain the utilization ratio and difference range of the computing task packing can realize the reconciliation alarm and prediction for task core hours. The computing power demand for a large number of existing tasks can be used to guide the purchase of computing power in the future.
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公开(公告)号：US20210265022A1
公开(公告)日：2021-08-26
申请号：US16466040
申请日：2018-05-09
发明人： Xuekun SHI , Yongpan CHEN , Yang LIU , Peiyu ZHANG , Jian MA , Lipeng LAI , Shuhao WEN
摘要： The invention belongs to the technical field of drug crystal analysis, and particularly relates to a drug crystal structure landscape analysis system and a landscape analysis method thereof. The drug crystal structure landscape analysis system calls a cloud computing interface to calculate the energy of input crystals through an algorithm deployed in the cloud in advance, and an energy-density space group landscape array diagram of the crystals is generated according to the computation results returned; and analysis is selectively carried out as needed, result reports arc analyzed and summarized as a final report, and the final report is converted into a text document. The drug crystal structure landscape analysis system and the landscape analysis method thereof satisfy the drug crystal structure analysis requirements in the new technology background, and can analyze a large quantity of crystals which are formed by a certain drug molecule and have different structures.
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公开(公告)号：US20210265019A1
公开(公告)日：2021-08-26
申请号：US16466645
申请日：2018-05-09
发明人： Yang LIU , Peiyu ZHANG , Mingjun YANG , Guangxu SUN , Jian MA , Lipeng LAI , Shuhao WEN
摘要： The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.
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