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11.发明授权Distributed computation of multiple-body interactions using local-coordinate reference frames 有权使用局部坐标参考系分布式计算多体相互作用公开(公告)号：US08918305B2
公开(公告)日：2014-12-23
申请号：US12053170
申请日：2008-03-21
申请人： Kevin J. Bowers
发明人： Kevin J. Bowers
CPC分类号： G06F19/701 , G06F17/50 , G06F2217/16 , G06T17/20
摘要： Distributed computation of multiple body interactions in a region uses multiple processing modules, where each of the processing modules is associated with a respective corresponding portion of the region. In some examples, the approach includes establishing multiple coordinate frames of reference, each processing module corresponding to one the coordinate frames of reference. In some examples, efficient techniques are used for selecting elements for computation of interactions according at least in part to a separation-based criterion.
摘要翻译： 区域中的多体交互的分布式计算使用多个处理模块，其中每个处理模块与区域的相应对应部分相关联。 在一些示例中，该方法包括建立多个坐标参考系，每个处理模块对应于一个坐标参考系。 在一些示例中，至少部分地基于基于分离的标准，使用有效技术来选择用于计算交互的元素。
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公开(公告)号：US20120116737A1
公开(公告)日：2012-05-10
申请号：US13329852
申请日：2011-12-19
申请人： Kevin J. Bowers , Ron O. Dror , David E. Shaw , Martin M. Deneroff , Richard H. Larson , John K. Salmon
发明人： Kevin J. Bowers , Ron O. Dror , David E. Shaw , Martin M. Deneroff , Richard H. Larson , John K. Salmon
IPC分类号： G06F17/10
摘要： A generalized approach to particle interaction can confer advantages over previously described method in terms of one or more of communications bandwidth and latency and memory access characteristics. These generalizations can involve one or more of at least spatial decomposition, import region rounding, and multiple zone communication scheduling. An architecture for computation of particle interactions makes use various forms of parallelism. In one implementation, the parallelism involves using multiple computation nodes arranged according to a geometric partitioning of a simulation volume.
摘要翻译： 在通信带宽和延迟和存储器访问特性中的一个或多个方面，通用的粒子交互方法可以赋予先前描述的方法的优点。 这些概括可以涉及至少空间分解，导入区域舍入和多区域通信调度中的一个或多个。 用于计算粒子相互作用的架构使用各种形式的并行性。 在一个实现中，并行性涉及使用根据模拟体积的几何划分排列的多个计算节点。
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13.发明授权公开(公告)号：US08126956B2
公开(公告)日：2012-02-28
申请号：US11975694
申请日：2007-10-19
申请人： Kevin J. Bowers , Ron O Dror , David E. Shaw
发明人： Kevin J. Bowers , Ron O Dror , David E. Shaw
CPC分类号： G06F9/30 , G06F15/76 , G06F19/16 , G06F19/701
摘要： A computer-implemented method for determining computational units for computing interactions among sets of bodies located in a computation region includes, for each computation associated with one of the sets of bodies, determining, according to an assignment rule that provides a mapping from a location of each of the bodies to a determined computation unit from the plurality of computation units, a computation unit from a plurality of computation units for performing the computation.
摘要翻译： 用于确定用于计算位于计算区域中的身体组之间的交互的计算单元的计算机实现的方法包括：对于与所述主体集合之一相关联的每个计算，确定根据从所述主体的位置提供映射的分配规则， 每个身体到来自多个计算单元的确定的计算单元，来自用于执行计算的多个计算单元的计算单元。
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公开(公告)号：US20240296918A1
公开(公告)日：2024-09-05
申请号：US18693221
申请日：2022-09-28
摘要： A machine-learning approach jointly generates molecular graphs and corresponding three-dimensional geometries, for example, for searching a chemical space of potential molecules with desired chemical properties. In some examples, molecules are generated incrementally by repeatedly adding atoms to a molecular graph as well as determining geometric (e.g., location) information for the added atoms until a complete molecule is generated. This incremental process can be stochastic enabling random sampling from a chemical space.
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公开(公告)号：US11264120B2
公开(公告)日：2022-03-01
申请号：US16566041
申请日：2019-09-10
发明人： Ping Tak Peter Tang , J. P. Grossman , Brannon Batson , Ron Dror
摘要： A method for managing flow of particles into an array of pairwise-point-interaction-module includes receiving a first set of particles into a first queue. The first set is a proper subset of a second set of particles that comprises all particles that are to be passed into an array of pairwise-point-interaction-modules during a current time period. Prior to having received all particles from the second set, particles from the first set are allowed to pass from the first queue into the array.
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公开(公告)号：US10824422B2
公开(公告)日：2020-11-03
申请号：US13329852
申请日：2011-12-19
申请人： Kevin J. Bowers , Ron Dror , David Shaw
发明人： Kevin J. Bowers , Ron Dror , David Shaw
摘要： A method for performing computations associated with bodies located in a computation region includes, for each subset of multiple subsets of the computations, performing the computations in that subset of computations, including accepting data of bodies located in each of a plurality of import regions associated with the subset of the computations, the import regions being parts of the computation region; for each combination of a predetermined plurality of combinations of multiple of the import regions, performing computations associated with sets of bodies, wherein for each of the sets of bodies, at least one body of the set is located in each import region of the combination.
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公开(公告)号：US09612832B2
公开(公告)日：2017-04-04
申请号：US13756998
申请日：2013-02-01
CPC分类号： G06F9/30 , G06F15/76 , G06F19/16 , G06F19/701
摘要： A parallel processing system for computing particle interactions includes a plurality of computation nodes arranged according to a geometric partitioning of a simulation volume. Each computation node has storage for particle data. This particle data is associated with particles in a region of the geometrically partitioned simulation volume. The parallel processing system also includes a communication system having links interconnecting the computation nodes. Each of the computation nodes includes a processor subsystem. These processor subsystems cooperate to coordinate computation of the particle interactions in a distributed manner.
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公开(公告)号：US20100280806A1
公开(公告)日：2010-11-04
申请号：US12775847
申请日：2010-05-07
申请人： Kevin J. Bowers
发明人： Kevin J. Bowers
IPC分类号： G06G7/48
CPC分类号： G06F19/701 , G06F17/50 , G06F2217/16 , G06T17/20
摘要： Distributed computation of multiple body interactions in a region uses multiple processing modules, where each of the processing modules is associated with a respective corresponding portion of the region. In some examples, the approach includes establishing multiple coordinate frames of reference, each processing module corresponding to one the coordinate frames of reference. In some examples, efficient techniques are used for selecting elements for computation of interactions according at least in part to a separation-based criterion.
摘要翻译： 区域中的多体交互的分布式计算使用多个处理模块，其中每个处理模块与区域的相应对应部分相关联。 在一些示例中，该方法包括建立多个坐标参考系，每个处理模块对应于一个坐标参考系。 在一些示例中，至少部分地基于基于分离的标准，使用有效技术来选择用于计算交互的元素。
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公开(公告)号：US11780845B2
公开(公告)日：2023-10-10
申请号：US18162127
申请日：2023-01-31
发明人： Bakary-Barry Touré , Heike Schoenherr , Fabrizio Giordanetto , Demetri T. Moustakas , Brandi M. Hudson
IPC分类号： C07D487/04 , C07D487/22 , C07D491/048 , C07D498/22 , C07D519/00 , C07D498/02
CPC分类号： C07D487/04 , C07D487/22 , C07D491/048 , C07D498/02 , C07D498/22 , C07D519/00
摘要： The present disclosure relates to novel compounds and pharmaceutical compositions thereof, and methods for inhibiting the activity of FGFR enzymes with the compounds and compositions of the disclosure. The present disclosure further relates to, but is not limited to, methods for treating disorders associated with FGFR signaling with the compounds and compositions of the disclosure.
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公开(公告)号：US20220315586A1
公开(公告)日：2022-10-06
申请号：US16982401
申请日：2019-03-21
发明人： Alexander M. Taylor , André Lescarbeau , Elizabeth H. Kelley , Kelley C. Shortsleeves , W. Patrick Walters , Mark Andrew Murcko , Thomas H. McLean , Hakan Gunaydin , Fabrizio Giordanetto , Eric Therrien
IPC分类号： C07D487/04 , C07D519/00 , C07D401/04 , C07D401/14 , C07D491/107 , C07D513/04 , C07D417/04 , C07D417/14 , C07D221/20 , C07D401/12
摘要： The present disclosure relates to novel compounds including formula (X) and pharmaceutical compositions thereof, and methods for inhibiting the activity of SHP2 phosphatase with the compounds and compositions of the disclosure. The present disclosure further relates to, but is not limited to, methods for treating disorders associated with SHP2 deregulation with the compounds and compositions of the disclosure.
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