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Systems and Methods for Spatial Graph Convolutions with Applications to Drug Discovery and Molecular Simulation
Systems and Methods for Spatial Graph Convolutions with Applications to Drug Discovery and Molecular Simulation
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机译:空间图卷积的系统和方法及其在药物发现和分子模拟中的应用
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摘要
Systems and methods for spatial graph convolutions in accordance with embodiments of the invention are illustrated. One embodiment includes a method for predicting characteristics for molecules, wherein the method includes performing a first set of graph convolutions with a spatial graph representation of a set of molecules, wherein the first set of graph convolutions are based on bonds between the set of molecules, performing a second set of graph convolutions with the spatial graph representation, wherein the second set of graph convolutions are based on at least a distance between each atom and other atoms of the set of molecules, performing a graph gather with the spatial graph representation to produce a feature vector, and predicting a set of one or more characteristics for the set of molecules based on the feature vector.
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