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    • 1. 发明申请
    • FIELD-BASED SIMILARITY SEARCH SYSTEM AND METHOD
    • 基于现场的相似搜索系统和方法
    • US20130036120A1
    • 2013-02-07
    • US13597385
    • 2012-08-29
    • Michael C. PitmanBlake G. FitchHans W. HornWolfgang HuberJulia E. RiceWilliam C. Swope
    • Michael C. PitmanBlake G. FitchHans W. HornWolfgang HuberJulia E. RiceWilliam C. Swope
    • G06F17/30
    • G06F19/22G06F19/12G06F19/24G06F19/705
    • A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.
    • 基于场的相似性搜索系统包括输入查询分子的输入装置和将查询分子的构象空间分割成片段图的处理器,该片段图包括包括通过可旋转键合边缘连接的多个片段节点的非循环图,计算属性 包括查询分子的属性字段的局部近似的属性字段基于属性字段构建片段对的一组特征,其特征包括: 由查询分子的片段图的所有构象产生的局部,旋转不变和基于时刻的描述符集合,并且根据从描述符的训练集所感知的重要性对描述符进行加权,以生成上下文适应的描述符 - 键映射,其将描述符集合映射到一组特征密钥。
    • 8. 发明申请
    • Reduced message count for interaction decomposition of N-body simulations
    • 减少消息计数用于N体模拟的相互作用分解
    • US20070233440A1
    • 2007-10-04
    • US11392405
    • 2006-03-29
    • Blake G. FitchRobert S. GermainMichael C. PitmanAleksandr Rayshubskiy
    • Blake G. FitchRobert S. GermainMichael C. PitmanAleksandr Rayshubskiy
    • G06G7/48
    • G16C10/00
    • Disclosed are a method of and system for creating a load balanced spatial partitioning of a structured, diffusing system of particles with pairwise interactions that is scalable to a very large number of nodes and has favorable communications characteristics including well defined bounds on the number of hops and the number of nodes to which a particle's position must be sent. To deal with structural imbalance, we can assign a weight corresponding to the computational cost for a particular pair interaction of particles or locally clustered groups of particles to simulation space at the midpoint of the distance between the particles or centers of the clusters. We then carry out a spatial partitioning of the simulation volume using a k-d tree or optimal recursive bisection (ORB) to divide the volume into sections that have approximately equal total weights. To deal with local degradation of the load balance caused by changes in the distribution of particles from that used to determine the original spatial decomposition one can assign the actual computation of the pair interaction between two particles to any node that has the positions of both particles.
    • 公开了一种用于创建结构化的,扩散系统的粒子的负载平衡空间划分的方法和系统,其具有可扩展到非常大数量的节点的成对交互,并且具有有利的通信特性,包括关于跳数的明确界限, 必须发送粒子位置的节点数。 为了处理结构不平衡,我们可以分配与颗粒或局部聚集的粒子的特定对相互作用的计算成本对应于在簇的粒子或中心之间的距离的中点处的模拟空间的权重。 然后,我们使用k-d树或最优递归二分法(ORB)对模拟体积进行空间划分,以将体积分成具有近似等于总权重的部分。 为了解决由用于确定原始空间分解的粒子分布变化引起的负载平衡的局部退化,可以将两个粒子之间的对相互作用的实际计算分配给具有两个粒子的位置的任何节点。