- 专利标题： Systems and methods for spatial graph convolutions with applications to drug discovery and molecular simulation
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申请号： US16293586申请日： 2019-03-05
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公开(公告)号： US11687790B2公开(公告)日： 2023-06-27
- 发明人: Evan Nathaniel Feinberg , Vijay Satyanand Pande , Bharath Ramsundar
- 申请人： The Board of Trustees of the Leland Stanford Junior University
- 申请人地址： US CA Stanford
- 专利权人： The Board of Trustees of the Leland Stanford Junior University
- 当前专利权人： The Board of Trustees of the Leland Stanford Junior University
- 当前专利权人地址： US CA Stanford
- 代理机构： KPPB LLP
- 主分类号： G06N3/08
- IPC分类号： G06N3/08 ; G16C20/30 ; G16C20/70 ; G06N3/02 ; G16B15/30 ; G16C10/00 ; G16C20/50 ; G06N3/126
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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