Abstract: A support structure for a reconfigurable molecule includes a first support portion having a first mounting region; a second support portion having a second mounting region; and a rotatable molecule anchored between the first support portion and the second support portion on the first mounting region and the second mounting region, the rotatable molecule having an internal rotational axis extending from the first mounting region to the second mounting region; wherein the first support portion and the second support portion are mirror images of one another.

Abstract: A support structure for a reconfigurable molecule includes a first support portion having a first mounting region; a second support portion having a second mounting region; and a rotatable molecule anchored between the first support portion and the second support portion on the first mounting region and the second mounting region, the rotatable molecule having an internal rotational axis extending from the first mounting region to the second mounting region; wherein the first support portion and the second support portion are mirror images of one another.

Abstract: Systems and methods are provided for conducting the entire development process of new products, such as clothing or fashion designs, from conception through production in a virtual world. The virtual world is a multi-user three-dimensional persistent interactive graphical environment in which a plurality of avatars can interact as if interacting in the physical world to develop a new product. The avatars represent actual individuals that are contributors to the product development process. Each avatar can communicate with other avatars, can interact with and modify the graphical environment and can manipulate three-dimensional objects within the graphical environment for purposes of demonstration, explanation or review. Databases containing the necessary elements for product design are provided and are accessible by the avatars within the graphical environment.

Abstract: 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.

Abstract: 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.

Abstract: Techniques are disclosed for creating a load balanced spatial partitioning of a structured, diffusing system of particles. An exemplary method includes steps of determining a subset of a set of nodes within a given portion of the coordinate system intersected by a surface defined by points having a given distance from the surface of the given node; and mirroring the determined subset to at least another portion of the coordinate system.

Abstract: A system and method includes using a side simulation device for: receiving a scene description of a virtual world scene from a virtual world simulator, including a description of a special object that requires modification, and descriptions of other objects in an immediate vicinity of the special object; receiving a description of a desired modification to the special object; performing the modification of the special object to provide an enhanced special object such that the enhanced special object can be fully integrated with the other objects in the scene; transmitting the enhanced special object to a data store; and transmitting a proxy object signal to the simulator means to be placed in the virtual world scene to alert any viewers of the virtual world scene to refresh their view by adding the enhanced special object to their simulation by accessing the enhanced special object from the data store.

Abstract: 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.

Abstract: A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.

Abstract: A system and method includes using a side simulation device for: receiving a scene description of a virtual world scene from a virtual world simulator, including a description of a special object that requires modification, and descriptions of other objects in an immediate vicinity of the special object; receiving a description of a desired modification to the special object; performing the modification of the special object to provide an enhanced special object such that the enhanced special object can be fully integrated with the other objects in the scene; transmitting the enhanced special object to a data store; and transmitting a proxy object signal to the simulator means to be placed in the virtual world scene to alert any viewers of the virtual world scene to refresh their view by adding the enhanced special object to their simulation by accessing the enhanced special object from the data store.

Abstract: A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.

Abstract: A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

Abstract: A method and system are disclosed 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, a weight is assigned 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. A spatial partitioning of the simulation volume is then carried out using a k-d tree or optimal recursive bisection (ORB) to divide the volume into sections that have approximately equal total weights.

Abstract: Techniques are disclosed for creating a load balanced spatial partitioning of a structured, diffusing system of particles. An exemplary method includes steps of determining a subset of a set of nodes within a given portion of the coordinate system intersected by a surface defined by points having a given distance from the surface of the given node; and mirroring the determined subset to at least another portion of the coordinate system.

Abstract: A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

Abstract: Systems and methods are provided for conducting the entire development process of new products, such as clothing or fashion designs, from conception through production in a virtual world. The virtual world is a multi-user three-dimensional persistent interactive graphical environment in which a plurality of avatars can interact as if interacting in the physical world to develop a new product. The avatars represent actual individuals that are contributors to the product development process. Each avatar can communicate with other avatars, can interact with and modify the graphical environment and can manipulate three-dimensional objects within the graphical environment for purposes of demonstration, explanation or review. Databases containing the necessary elements for product design are provided and are accessible by the avatars within the graphical environment.

Abstract: 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.

Abstract: A method for creating a load balanced spatial partitioning of a structured, diffusing system of particles with pairwise interactions includes steps of: assigning a weight corresponding to a computational cost for a pair interaction of particles to a simulation space distance between the particles; performing a spatial partitioning of the simulation space; and assigning computation of pair interaction to any node that has the positions of both particles.

Abstract: An information processing system includes a processor configured for: defining a simulation space comprising a plurality of fragments and a plurality of processing nodes; determining a weight corresponding to the computational cost for a given pairwise fragment interaction; assigning the weight to the simulation space at a point between the two interacting fragments; performing a spatial partitioning of a volume of the simulation space such that all partitions have substantially the same weight; and assigning a computation of the pairwise fragment interaction to any node that has the positions of both groups of fragments.

Abstract: A method in a data processing system for generating and storing in a database at least one descriptor vector and at least one reference frame for at least one region of a molecule includes a step of generating an entry including: i) a key derived from the at least one descriptor vector, wherein the key identifies the at least one region, and ii) a set of axes derived from property distribution information of the at least one region, the set of axes characterizing the at least one region. The method further includes steps of applying a mapping to the descriptor vector associated with the at least one region based on preselected criteria and storing the entry in a memory, wherein the key is associated with the entry such that the key indexes the entry for retrieval thereof.