BriefGPT.xyz
Feb, 2020
高阶路径上的神经消息传递
Neural Message Passing on High Order Paths
HTML
PDF
Daniel Flam-Shepherd, Tony Wu, Pascal Friederich, Alan Aspuru-Guzik
TL;DR
本文介绍了一种基于图神经网络的新模型,利用更高阶的路径传播信息,可以更准确地预测分子的一些性质,比如化学基团和分子几何结构等方面。
Abstract
graph neural network
have achieved impressive results in predicting
molecular properties
, but they do not directly account for local and hidden structures in the graph such as functional groups and molecular geom
→